Daily Papers

The study of the attention mechanism has sparked interest in many fields, such as language modeling and machine translation. Although its patterns have been exploited to perform different tasks, from neural network understanding to textual alignment, no previous work has analysed the encoder-decoder attention behavior in speech translation (ST) nor used it to improve ST on a specific task. In this paper, we fill this gap by proposing an attention-based policy (EDAtt) for simultaneous ST (SimulST) that is motivated by an analysis of the existing attention relations between audio input and textual output. Its goal is to leverage the encoder-decoder attention scores to guide inference in real time. Results on en->{de, es} show that the EDAtt policy achieves overall better results compared to the SimulST state of the art, especially in terms of computational-aware latency.

While neural networks can be approximated by linear models as their width increases, certain properties of wide neural networks cannot be captured by linear models. In this work we show that recently proposed Neural Quadratic Models can exhibit the "catapult phase" [Lewkowycz et al. 2020] that arises when training such models with large learning rates. We then empirically show that the behaviour of neural quadratic models parallels that of neural networks in generalization, especially in the catapult phase regime. Our analysis further demonstrates that quadratic models can be an effective tool for analysis of neural networks.

Deep Neural Networks (DNNs) have been used to solve different day-to-day problems. Recently, DNNs have been deployed in real-time systems, and lowering the energy consumption and response time has become the need of the hour. To address this scenario, researchers have proposed incorporating dynamic mechanism to static DNNs (SDNN) to create Dynamic Neural Networks (DyNNs) performing dynamic amounts of computation based on the input complexity. Although incorporating dynamic mechanism into SDNNs would be preferable in real-time systems, it also becomes important to evaluate how the introduction of dynamic mechanism impacts the robustness of the models. However, there has not been a significant number of works focusing on the robustness trade-off between SDNNs and DyNNs. To address this issue, we propose to investigate the robustness of dynamic mechanism in DyNNs and how dynamic mechanism design impacts the robustness of DyNNs. For that purpose, we evaluate three research questions. These evaluations are performed on three models and two datasets. Through the studies, we find that attack transferability from DyNNs to SDNNs is higher than attack transferability from SDNNs to DyNNs. Also, we find that DyNNs can be used to generate adversarial samples more efficiently than SDNNs. Then, through research studies, we provide insight into the design choices that can increase robustness of DyNNs against the attack generated using static model. Finally, we propose a novel attack to understand the additional attack surface introduced by the dynamic mechanism and provide design choices to improve robustness against the attack.

The field of Explainable Artificial Intelligence (XAI) aims to build explainable and interpretable machine learning (or deep learning) methods without sacrificing prediction performance. Convolutional Neural Networks (CNNs) have been successful in making predictions, especially in image classification. However, these famous deep learning models use tens of millions of parameters based on a large number of pre-trained filters which have been repurposed from previous data sets. We propose a novel Interaction-based Convolutional Neural Network (ICNN) that does not make assumptions about the relevance of local information. Instead, we use a model-free Influence Score (I-score) to directly extract the influential information from images to form important variable modules. We demonstrate that the proposed method produces state-of-the-art prediction performance of 99.8% on a real-world data set classifying COVID-19 Chest X-ray images without sacrificing the explanatory power of the model. This proposed design can efficiently screen COVID-19 patients before human diagnosis, and will be the benchmark for addressing future XAI problems in large-scale data sets.

Deep neural networks excel at finding hierarchical representations that solve complex tasks over large data sets. How can we humans understand these learned representations? In this work, we present network dissection, an analytic framework to systematically identify the semantics of individual hidden units within image classification and image generation networks. First, we analyze a convolutional neural network (CNN) trained on scene classification and discover units that match a diverse set of object concepts. We find evidence that the network has learned many object classes that play crucial roles in classifying scene classes. Second, we use a similar analytic method to analyze a generative adversarial network (GAN) model trained to generate scenes. By analyzing changes made when small sets of units are activated or deactivated, we find that objects can be added and removed from the output scenes while adapting to the context. Finally, we apply our analytic framework to understanding adversarial attacks and to semantic image editing.

Deep learning approaches have provided state-of-the-art performance in many applications by relying on large and overparameterized neural networks. However, such networks have been shown to be very brittle and are difficult to deploy on resource-limited platforms. Model pruning, i.e., reducing the size of the network, is a widely adopted strategy that can lead to a more robust and compact model. Many heuristics exist for model pruning, but empirical studies show that some heuristics improve performance whereas others can make models more brittle or have other side effects. This work aims to shed light on how different pruning methods alter the network's internal feature representation and the corresponding impact on model performance. To facilitate a comprehensive comparison and characterization of the high-dimensional model feature space, we introduce a visual geometric analysis of feature representations. We decomposed and evaluated a set of critical geometric concepts from the common adopted classification loss, and used them to design a visualization system to compare and highlight the impact of pruning on model performance and feature representation. The proposed tool provides an environment for in-depth comparison of pruning methods and a comprehensive understanding of how model response to common data corruption. By leveraging the proposed visualization, machine learning researchers can reveal the similarities between pruning methods and redundant in robustness evaluation benchmarks, obtain geometric insights about the differences between pruned models that achieve superior robustness performance, and identify samples that are robust or fragile to model pruning and common data corruption to model pruning and data corruption but also obtain insights and explanations on how some pruned models achieve superior robustness performance.

Research in explainable AI (XAI) aims to provide insights into the decision-making process of opaque AI models. To date, most XAI methods offer one-off and static explanations, which cannot cater to the diverse backgrounds and understanding levels of users. With this paper, we investigate if free-form conversations can enhance users' comprehension of static explanations, improve acceptance and trust in the explanation methods, and facilitate human-AI collaboration. Participants are presented with static explanations, followed by a conversation with a human expert regarding the explanations. We measure the effect of the conversation on participants' ability to choose, from three machine learning models, the most accurate one based on explanations and their self-reported comprehension, acceptance, and trust. Empirical results show that conversations significantly improve comprehension, acceptance, trust, and collaboration. Our findings highlight the importance of customized model explanations in the format of free-form conversations and provide insights for the future design of conversational explanations.

The purpose of this work is to contribute to the understanding and improvement of deep neural networks in the field of vocal quality. A neural network that predicts the perceptual assessment of overall severity of dysphonia in GRBAS scale is obtained. The design focuses on amplitude perturbations, frequency perturbations, and noise. Results are compared with performance of human raters on the same data. Both the precision and the mean absolute error of the neural network are close to human intra-rater performance, exceeding inter-rater performance.

The theory of open quantum systems lays the foundations for a substantial part of modern research in quantum science and engineering. Rooted in the dimensionality of their extended Hilbert spaces, the high computational complexity of simulating open quantum systems calls for the development of strategies to approximate their dynamics. In this paper, we present an approach for tackling open quantum system dynamics. Using an exact probabilistic formulation of quantum physics based on positive operator-valued measure (POVM), we compactly represent quantum states with autoregressive transformer neural networks; such networks bring significant algorithmic flexibility due to efficient exact sampling and tractable density. We further introduce the concept of String States to partially restore the symmetry of the autoregressive transformer neural network and improve the description of local correlations. Efficient algorithms have been developed to simulate the dynamics of the Liouvillian superoperator using a forward-backward trapezoid method and find the steady state via a variational formulation. Our approach is benchmarked on prototypical one and two-dimensional systems, finding results which closely track the exact solution and achieve higher accuracy than alternative approaches based on using Markov chain Monte Carlo to sample restricted Boltzmann machines. Our work provides general methods for understanding quantum dynamics in various contexts, as well as techniques for solving high-dimensional probabilistic differential equations in classical setups.

There has been a recent surge of interest in modeling neural networks (NNs) as Gaussian processes. In the limit of a NN of infinite width the NN becomes equivalent to a Gaussian process. Here we demonstrate that for an ensemble of large, finite, fully connected networks with a single hidden layer the distribution of outputs at initialization is well described by a Gaussian perturbed by the fourth Hermite polynomial for weights drawn from a symmetric distribution. We show that the scale of the perturbation is inversely proportional to the number of units in the NN and that higher order terms decay more rapidly, thereby recovering the Edgeworth expansion. We conclude by observing that understanding how this perturbation changes under training would reveal the regimes in which the Gaussian process framework is valid to model NN behavior.

Automatic methods for generating state-of-the-art neural network architectures without human experts have generated significant attention recently. This is because of the potential to remove human experts from the design loop which can reduce costs and decrease time to model deployment. Neural architecture search (NAS) techniques have improved significantly in their computational efficiency since the original NAS was proposed. This reduction in computation is enabled via weight sharing such as in Efficient Neural Architecture Search (ENAS). However, recently a body of work confirms our discovery that ENAS does not do significantly better than random search with weight sharing, contradicting the initial claims of the authors. We provide an explanation for this phenomenon by investigating the interpretability of the ENAS controller's hidden state. We find models sampled from identical controller hidden states have no correlation with various graph similarity metrics, so no notion of structural similarity is learned. This failure mode implies the RNN controller does not condition on past architecture choices. Lastly, we propose a solution to this failure mode by forcing the controller's hidden state to encode pasts decisions by training it with a memory buffer of previously sampled architectures. Doing this improves hidden state interpretability by increasing the correlation between controller hidden states and graph similarity metrics.

Typical neural network trainings have substantial variance in test-set performance between repeated runs, impeding hyperparameter comparison and training reproducibility. We present the following results towards understanding this variation. (1) Despite having significant variance on their test-sets, we demonstrate that standard CIFAR-10 and ImageNet trainings have very little variance in their performance on the test-distributions from which those test-sets are sampled, suggesting that variance is less of a practical issue than previously thought. (2) We present a simplifying statistical assumption which closely approximates the structure of the test-set accuracy distribution. (3) We argue that test-set variance is inevitable in the following two senses. First, we show that variance is largely caused by high sensitivity of the training process to initial conditions, rather than by specific sources of randomness like the data order and augmentations. Second, we prove that variance is unavoidable given the observation that ensembles of trained networks are well-calibrated. (4) We conduct preliminary studies of distribution-shift, fine-tuning, data augmentation and learning rate through the lens of variance between runs.

Visual patterns represent the discernible regularity in the visual world. They capture the essential nature of visual objects or scenes. Understanding and modeling visual patterns is a fundamental problem in visual recognition that has wide ranging applications. In this paper, we study the problem of visual pattern mining and propose a novel deep neural network architecture called PatternNet for discovering these patterns that are both discriminative and representative. The proposed PatternNet leverages the filters in the last convolution layer of a convolutional neural network to find locally consistent visual patches, and by combining these filters we can effectively discover unique visual patterns. In addition, PatternNet can discover visual patterns efficiently without performing expensive image patch sampling, and this advantage provides an order of magnitude speedup compared to most other approaches. We evaluate the proposed PatternNet subjectively by showing randomly selected visual patterns which are discovered by our method and quantitatively by performing image classification with the identified visual patterns and comparing our performance with the current state-of-the-art. We also directly evaluate the quality of the discovered visual patterns by leveraging the identified patterns as proposed objects in an image and compare with other relevant methods. Our proposed network and procedure, PatterNet, is able to outperform competing methods for the tasks described.

The ability to accurately represent sentences is central to language understanding. We describe a convolutional architecture dubbed the Dynamic Convolutional Neural Network (DCNN) that we adopt for the semantic modelling of sentences. The network uses Dynamic k-Max Pooling, a global pooling operation over linear sequences. The network handles input sentences of varying length and induces a feature graph over the sentence that is capable of explicitly capturing short and long-range relations. The network does not rely on a parse tree and is easily applicable to any language. We test the DCNN in four experiments: small scale binary and multi-class sentiment prediction, six-way question classification and Twitter sentiment prediction by distant supervision. The network achieves excellent performance in the first three tasks and a greater than 25% error reduction in the last task with respect to the strongest baseline.

Plasticity, the ability of a neural network to quickly change its predictions in response to new information, is essential for the adaptability and robustness of deep reinforcement learning systems. Deep neural networks are known to lose plasticity over the course of training even in relatively simple learning problems, but the mechanisms driving this phenomenon are still poorly understood. This paper conducts a systematic empirical analysis into plasticity loss, with the goal of understanding the phenomenon mechanistically in order to guide the future development of targeted solutions. We find that loss of plasticity is deeply connected to changes in the curvature of the loss landscape, but that it typically occurs in the absence of saturated units or divergent gradient norms. Based on this insight, we identify a number of parameterization and optimization design choices which enable networks to better preserve plasticity over the course of training. We validate the utility of these findings in larger-scale learning problems by applying the best-performing intervention, layer normalization, to a deep RL agent trained on the Arcade Learning Environment.

Despite the tremendous achievements of deep convolutional neural networks (CNNs) in many computer vision tasks, understanding how they actually work remains a significant challenge. In this paper, we propose a novel two-step understanding method, namely Salient Relevance (SR) map, which aims to shed light on how deep CNNs recognize images and learn features from areas, referred to as attention areas, therein. Our proposed method starts out with a layer-wise relevance propagation (LRP) step which estimates a pixel-wise relevance map over the input image. Following, we construct a context-aware saliency map, SR map, from the LRP-generated map which predicts areas close to the foci of attention instead of isolated pixels that LRP reveals. In human visual system, information of regions is more important than of pixels in recognition. Consequently, our proposed approach closely simulates human recognition. Experimental results using the ILSVRC2012 validation dataset in conjunction with two well-established deep CNN models, AlexNet and VGG-16, clearly demonstrate that our proposed approach concisely identifies not only key pixels but also attention areas that contribute to the underlying neural network's comprehension of the given images. As such, our proposed SR map constitutes a convenient visual interface which unveils the visual attention of the network and reveals which type of objects the model has learned to recognize after training. The source code is available at https://github.com/Hey1Li/Salient-Relevance-Propagation.

This paper provides an entry point to the problem of interpreting a deep neural network model and explaining its predictions. It is based on a tutorial given at ICASSP 2017. It introduces some recently proposed techniques of interpretation, along with theory, tricks and recommendations, to make most efficient use of these techniques on real data. It also discusses a number of practical applications.

The deep convolutional neural network (DCNN) in computer vision has given promising results. It is widely applied in many areas, from medicine, agriculture, self-driving car, biometric system, and almost all computer vision-based applications. Filters or weights are the critical elements responsible for learning in DCNN. Backpropagation has been the primary learning algorithm for DCNN and provides promising results, but the size and numbers of the filters remain hyper-parameters. Various studies have been done in the last decade on semi-supervised, self-supervised, and unsupervised methods and their properties. The effects of filter initialization, size-shape selection, and the number of filters on learning and optimization have not been investigated in a separate publication to collate all the options. Such attributes are often treated as hyper-parameters and lack mathematical understanding. Computer vision algorithms have many limitations in real-life applications, and understanding the learning process is essential to have some significant improvement. To the best of our knowledge, no separate investigation has been published discussing the filters; this is our primary motivation. This study focuses on arguments for choosing specific physical parameters of filters, initialization, and learning technic over scattered methods. The promising unsupervised approaches have been evaluated. Additionally, the limitations, current challenges, and future scope have been discussed in this paper.

Alzheimer's disease (AD) is a chronic neurodegenerative disorder and the leading cause of dementia, significantly impacting cost, mortality, and burden worldwide. The advent of high-throughput omics technologies, such as genomics, transcriptomics, proteomics, and epigenomics, has revolutionized the molecular understanding of AD. Conventional AI approaches typically require the completion of all omics data at the outset to achieve optimal AD diagnosis, which are inefficient and may be unnecessary. To reduce the clinical cost and improve the accuracy of AD diagnosis using multi-omics data, we propose a novel staged graph convolutional network with uncertainty quantification (SGUQ). SGUQ begins with mRNA and progressively incorporates DNA methylation and miRNA data only when necessary, reducing overall costs and exposure to harmful tests. Experimental results indicate that 46.23% of the samples can be reliably predicted using only single-modal omics data (mRNA), while an additional 16.04% of the samples can achieve reliable predictions when combining two omics data types (mRNA + DNA methylation). In addition, the proposed staged SGUQ achieved an accuracy of 0.858 on ROSMAP dataset, which outperformed existing methods significantly. The proposed SGUQ can not only be applied to AD diagnosis using multi-omics data but also has the potential for clinical decision-making using multi-viewed data. Our implementation is publicly available at https://github.com/chenzhao2023/multiomicsuncertainty.

Accurate prediction of drug-target interactions is critical for advancing drug discovery. By reducing time and cost, machine learning and deep learning can accelerate this discovery process. Our approach utilises the powerful Barlow Twins architecture for feature-extraction while considering the structure of the target protein, achieving state-of-the-art predictive performance against multiple established benchmarks. The use of gradient boosting machine as the underlying predictor ensures fast and efficient predictions without the need for large computational resources. In addition, we further benchmarked new baselines against existing methods. Together, these innovations improve the efficiency and effectiveness of drug-target interaction predictions, providing robust tools for accelerating drug development and deepening the understanding of molecular interactions.

The distribution of the weights of modern deep neural networks (DNNs) - crucial for uncertainty quantification and robustness - is an eminently complex object due to its extremely high dimensionality. This paper proposes one of the first large-scale explorations of the posterior distribution of deep Bayesian Neural Networks (BNNs), expanding its study to real-world vision tasks and architectures. Specifically, we investigate the optimal approach for approximating the posterior, analyze the connection between posterior quality and uncertainty quantification, delve into the impact of modes on the posterior, and explore methods for visualizing the posterior. Moreover, we uncover weight-space symmetries as a critical aspect for understanding the posterior. To this extent, we develop an in-depth assessment of the impact of both permutation and scaling symmetries that tend to obfuscate the Bayesian posterior. While the first type of transformation is known for duplicating modes, we explore the relationship between the latter and L2 regularization, challenging previous misconceptions. Finally, to help the community improve our understanding of the Bayesian posterior, we will shortly release the first large-scale checkpoint dataset, including thousands of real-world models and our codes.

Nowadays, the Convolutional Neural Networks (CNNs) have achieved impressive performance on many computer vision related tasks, such as object detection, image recognition, image retrieval, etc. These achievements benefit from the CNNs outstanding capability to learn the input features with deep layers of neuron structures and iterative training process. However, these learned features are hard to identify and interpret from a human vision perspective, causing a lack of understanding of the CNNs internal working mechanism. To improve the CNN interpretability, the CNN visualization is well utilized as a qualitative analysis method, which translates the internal features into visually perceptible patterns. And many CNN visualization works have been proposed in the literature to interpret the CNN in perspectives of network structure, operation, and semantic concept. In this paper, we expect to provide a comprehensive survey of several representative CNN visualization methods, including Activation Maximization, Network Inversion, Deconvolutional Neural Networks (DeconvNet), and Network Dissection based visualization. These methods are presented in terms of motivations, algorithms, and experiment results. Based on these visualization methods, we also discuss their practical applications to demonstrate the significance of the CNN interpretability in areas of network design, optimization, security enhancement, etc.

Despite recent community revelations about the advancements and potential applications of Large Language Models (LLMs) in understanding Text-Attributed Graph (TAG), the deployment of LLMs for production is hindered by its high computational and storage requirements, as well as long latencies during model inference. Simultaneously, although traditional Graph Neural Networks (GNNs) are light weight and adept at learning structural features of graphs, their ability to grasp the complex semantics in TAG is somewhat constrained for real applications. To address these limitations, we concentrate on the downstream task of node classification in TAG and propose a novel graph knowledge distillation framework, termed Linguistic Graph Knowledge Distillation (LinguGKD), using LLMs as teacher models and GNNs as student models for knowledge distillation. It involves TAG-oriented instruction tuning of LLM on designed tailored prompts, followed by propagating knowledge and aligning the hierarchically learned node features from the teacher LLM to the student GNN in latent space, employing a layer-adaptive contrastive learning strategy. Through extensive experiments on a variety of LLM and GNN models and multiple benchmark datasets, the proposed LinguGKD significantly boosts the student GNN's predictive accuracy and convergence rate, without the need of extra data or model parameters. Compared to teacher LLM, distilled GNN achieves superior inference speed equipped with much fewer computing and storage demands, when surpassing the teacher LLM's classification accuracy on some of benchmark datasets.

Despite their increasing popularity and success in a variety of supervised learning problems, deep neural networks are extremely hard to interpret and debug: Given and already trained Deep Neural Net, and a set of test inputs, how can we gain insight into how those inputs interact with different layers of the neural network? Furthermore, can we characterize a given deep neural network based on it's observed behavior on different inputs? In this paper we propose a novel factorization based approach on understanding how different deep neural networks operate. In our preliminary results, we identify fascinating patterns that link the factorization rank (typically used as a measure of interestingness in unsupervised data analysis) with how well or poorly the deep network has been trained. Finally, our proposed approach can help provide visual insights on how high-level. interpretable patterns of the network's input behave inside the hidden layers of the deep network.

While deep learning models have achieved state-of-the-art accuracies for many prediction tasks, understanding these models remains a challenge. Despite the recent interest in developing visual tools to help users interpret deep learning models, the complexity and wide variety of models deployed in industry, and the large-scale datasets that they used, pose unique design challenges that are inadequately addressed by existing work. Through participatory design sessions with over 15 researchers and engineers at Facebook, we have developed, deployed, and iteratively improved ActiVis, an interactive visualization system for interpreting large-scale deep learning models and results. By tightly integrating multiple coordinated views, such as a computation graph overview of the model architecture, and a neuron activation view for pattern discovery and comparison, users can explore complex deep neural network models at both the instance- and subset-level. ActiVis has been deployed on Facebook's machine learning platform. We present case studies with Facebook researchers and engineers, and usage scenarios of how ActiVis may work with different models.

Recognizing a piece of writing as a poem or prose is usually easy for the majority of people; however, only specialists can determine which meter a poem belongs to. In this paper, we build Recurrent Neural Network (RNN) models that can classify poems according to their meters from plain text. The input text is encoded at the character level and directly fed to the models without feature handcrafting. This is a step forward for machine understanding and synthesis of languages in general, and Arabic language in particular. Among the 16 poem meters of Arabic and the 4 meters of English the networks were able to correctly classify poem with an overall accuracy of 96.38\% and 82.31\% respectively. The poem datasets used to conduct this research were massive, over 1.5 million of verses, and were crawled from different nontechnical sources, almost Arabic and English literature sites, and in different heterogeneous and unstructured formats. These datasets are now made publicly available in clean, structured, and documented format for other future research. To the best of the authors' knowledge, this research is the first to address classifying poem meters in a machine learning approach, in general, and in RNN featureless based approach, in particular. In addition, the dataset is the first publicly available dataset ready for the purpose of future computational research.

This paper investigates the distinctions between gradient methods applied to non-differentiable functions (NGDMs) and classical gradient descents (GDs) designed for differentiable functions. First, we demonstrate significant differences in the convergence properties of NGDMs compared to GDs, challenging the applicability of the extensive neural network convergence literature based on L-smoothness to non-smooth neural networks. Next, we demonstrate the paradoxical nature of NGDM solutions for L_{1}-regularized problems, showing that increasing the regularization penalty leads to an increase in the L_{1} norm of optimal solutions in NGDMs. Consequently, we show that widely adopted L_{1} penalization-based techniques for network pruning do not yield expected results. Finally, we explore the Edge of Stability phenomenon, indicating its inapplicability even to Lipschitz continuous convex differentiable functions, leaving its relevance to non-convex non-differentiable neural networks inconclusive. Our analysis exposes misguided interpretations of NGDMs in widely referenced papers and texts due to an overreliance on strong smoothness assumptions, emphasizing the necessity for a nuanced understanding of foundational assumptions in the analysis of these systems.

Deep neural networks (DNNs) have demonstrated state-of-the-art results on many pattern recognition tasks, especially vision classification problems. Understanding the inner workings of such computational brains is both fascinating basic science that is interesting in its own right - similar to why we study the human brain - and will enable researchers to further improve DNNs. One path to understanding how a neural network functions internally is to study what each of its neurons has learned to detect. One such method is called activation maximization (AM), which synthesizes an input (e.g. an image) that highly activates a neuron. Here we dramatically improve the qualitative state of the art of activation maximization by harnessing a powerful, learned prior: a deep generator network (DGN). The algorithm (1) generates qualitatively state-of-the-art synthetic images that look almost real, (2) reveals the features learned by each neuron in an interpretable way, (3) generalizes well to new datasets and somewhat well to different network architectures without requiring the prior to be relearned, and (4) can be considered as a high-quality generative method (in this case, by generating novel, creative, interesting, recognizable images).

Spectral bias is an important observation of neural network training, stating that the network will learn a low frequency representation of the target function before converging to higher frequency components. This property is interesting due to its link to good generalization in over-parameterized networks. However, in low dimensional settings, a severe spectral bias occurs that obstructs convergence to high frequency components entirely. In order to overcome this limitation, one can encode the inputs using a high frequency sinusoidal encoding. Previous works attempted to explain this phenomenon using Neural Tangent Kernel (NTK) and Fourier analysis. However, NTK does not capture real network dynamics, and Fourier analysis only offers a global perspective on the network properties that induce this bias. In this paper, we provide a novel approach towards understanding spectral bias by directly studying ReLU MLP training dynamics. Specifically, we focus on the connection between the computations of ReLU networks (activation regions), and the speed of gradient descent convergence. We study these dynamics in relation to the spatial information of the signal to understand how they influence spectral bias. We then use this formulation to study the severity of spectral bias in low dimensional settings, and how positional encoding overcomes this.

We examine the geometry of neural network training using the Jacobian of trained network parameters with respect to their initial values. Our analysis reveals low-dimensional structure in the training process which is dependent on the input data but largely independent of the labels. We find that the singular value spectrum of the Jacobian matrix consists of three distinctive regions: a "chaotic" region of values orders of magnitude greater than one, a large "bulk" region of values extremely close to one, and a "stable" region of values less than one. Along each bulk direction, the left and right singular vectors are nearly identical, indicating that perturbations to the initialization are carried through training almost unchanged. These perturbations have virtually no effect on the network's output in-distribution, yet do have an effect far out-of-distribution. While the Jacobian applies only locally around a single initialization, we find substantial overlap in bulk subspaces for different random seeds. Our code is available at https://github.com/EleutherAI/training-jacobian

According to the principle of compositional generalization, the meaning of a complex expression can be understood as a function of the meaning of its parts and of how they are combined. This principle is crucial for human language processing and also, arguably, for NLP models in the face of out-of-distribution data. However, many neural network models, including Transformers, have been shown to struggle with compositional generalization. In this paper, we hypothesize that forcing models to in-context learn can provide an inductive bias to promote compositional generalization. To test this hypothesis, we train a causal Transformer in a setting that renders ordinary learning very difficult: we present it with different orderings of the training instance and shuffle instance labels. This corresponds to training the model on all possible few-shot learning problems attainable from the dataset. The model can solve the task, however, by utilizing earlier examples to generalize to later ones (i.e. in-context learning). In evaluations on the datasets, SCAN, COGS, and GeoQuery, models trained in this manner indeed show improved compositional generalization. This indicates the usefulness of in-context learning problems as an inductive bias for generalization.

Convolutional neural networks (CNNs) are usually built by stacking convolutional operations layer-by-layer. Although CNN has shown strong capability to extract semantics from raw pixels, its capacity to capture spatial relationships of pixels across rows and columns of an image is not fully explored. These relationships are important to learn semantic objects with strong shape priors but weak appearance coherences, such as traffic lanes, which are often occluded or not even painted on the road surface as shown in Fig. 1 (a). In this paper, we propose Spatial CNN (SCNN), which generalizes traditional deep layer-by-layer convolutions to slice-byslice convolutions within feature maps, thus enabling message passings between pixels across rows and columns in a layer. Such SCNN is particular suitable for long continuous shape structure or large objects, with strong spatial relationship but less appearance clues, such as traffic lanes, poles, and wall. We apply SCNN on a newly released very challenging traffic lane detection dataset and Cityscapse dataset. The results show that SCNN could learn the spatial relationship for structure output and significantly improves the performance. We show that SCNN outperforms the recurrent neural network (RNN) based ReNet and MRF+CNN (MRFNet) in the lane detection dataset by 8.7% and 4.6% respectively. Moreover, our SCNN won the 1st place on the TuSimple Benchmark Lane Detection Challenge, with an accuracy of 96.53%.

We investigate the emergence of intuitive physics understanding in general-purpose deep neural network models trained to predict masked regions in natural videos. Leveraging the violation-of-expectation framework, we find that video prediction models trained to predict outcomes in a learned representation space demonstrate an understanding of various intuitive physics properties, such as object permanence and shape consistency. In contrast, video prediction in pixel space and multimodal large language models, which reason through text, achieve performance closer to chance. Our comparisons of these architectures reveal that jointly learning an abstract representation space while predicting missing parts of sensory input, akin to predictive coding, is sufficient to acquire an understanding of intuitive physics, and that even models trained on one week of unique video achieve above chance performance. This challenges the idea that core knowledge -- a set of innate systems to help understand the world -- needs to be hardwired to develop an understanding of intuitive physics.

Label smoothing (LS) is a popular regularisation method for training deep neural network classifiers due to its effectiveness in improving test accuracy and its simplicity in implementation. "Hard" one-hot labels are "smoothed" by uniformly distributing probability mass to other classes, reducing overfitting. In this work, we reveal that LS negatively affects selective classification (SC) - where the aim is to reject misclassifications using a model's predictive uncertainty. We first demonstrate empirically across a range of tasks and architectures that LS leads to a consistent degradation in SC. We then explain this by analysing logit-level gradients, showing that LS exacerbates overconfidence and underconfidence by regularising the max logit more when the probability of error is low, and less when the probability of error is high. This elucidates previously reported experimental results where strong classifiers underperform in SC. We then demonstrate the empirical effectiveness of logit normalisation for recovering lost SC performance caused by LS. Furthermore, based on our gradient analysis, we explain why such normalisation is effective. We will release our code shortly.

The infinitely wide neural network has been proven a useful and manageable mathematical model that enables the understanding of many phenomena appearing in deep learning. One example is the convergence of random deep networks to Gaussian processes that allows a rigorous analysis of the way the choice of activation function and network weights impacts the training dynamics. In this paper, we extend the seminal proof of Matthews et al. (2018) to a larger class of initial weight distributions (which we call PSEUDO-IID), including the established cases of IID and orthogonal weights, as well as the emerging low-rank and structured sparse settings celebrated for their computational speed-up benefits. We show that fully-connected and convolutional networks initialized with PSEUDO-IID distributions are all effectively equivalent up to their variance. Using our results, one can identify the Edge-of-Chaos for a broader class of neural networks and tune them at criticality in order to enhance their training. Moreover, they enable the posterior distribution of Bayesian Neural Networks to be tractable across these various initialization schemes.

Language models often pre-train on large unsupervised text corpora, then fine-tune on additional task-specific data. However, typical fine-tuning schemes do not prioritize the examples that they tune on. We show that, if you can prioritize informative training data, you can achieve better performance while using fewer labels. To do this we augment a language model with an epinet: a small additional network that helps to estimate model uncertainty and forms an epistemic neural network (ENN). ENNs are neural networks that can know what they don't know. Using an epinet to prioritize uncertain data, we can fine-tune BERT on GLUE tasks to the same performance while using 2x less data than training without prioritization. We also investigate performance in synthetic neural network generative models designed to build understanding. In each setting, using an epinet outperforms heuristic active learning schemes.

Diffusion models have shown incredible capabilities as generative models; indeed, they power the current state-of-the-art models on text-conditioned image generation such as Imagen and DALL-E 2. In this work we review, demystify, and unify the understanding of diffusion models across both variational and score-based perspectives. We first derive Variational Diffusion Models (VDM) as a special case of a Markovian Hierarchical Variational Autoencoder, where three key assumptions enable tractable computation and scalable optimization of the ELBO. We then prove that optimizing a VDM boils down to learning a neural network to predict one of three potential objectives: the original source input from any arbitrary noisification of it, the original source noise from any arbitrarily noisified input, or the score function of a noisified input at any arbitrary noise level. We then dive deeper into what it means to learn the score function, and connect the variational perspective of a diffusion model explicitly with the Score-based Generative Modeling perspective through Tweedie's Formula. Lastly, we cover how to learn a conditional distribution using diffusion models via guidance.

This is a lecture note for the course DS-GA 3001 <Natural Language Understanding with Distributed Representation> at the Center for Data Science , New York University in Fall, 2015. As the name of the course suggests, this lecture note introduces readers to a neural network based approach to natural language understanding/processing. In order to make it as self-contained as possible, I spend much time on describing basics of machine learning and neural networks, only after which how they are used for natural languages is introduced. On the language front, I almost solely focus on language modelling and machine translation, two of which I personally find most fascinating and most fundamental to natural language understanding.

Transformer architecture has shown impressive performance in multiple research domains and has become the backbone of many neural network models. However, there is limited understanding on how it works. In particular, with a simple predictive loss, how the representation emerges from the gradient training dynamics remains a mystery. In this paper, for 1-layer transformer with one self-attention layer plus one decoder layer, we analyze its SGD training dynamics for the task of next token prediction in a mathematically rigorous manner. We open the black box of the dynamic process of how the self-attention layer combines input tokens, and reveal the nature of underlying inductive bias. More specifically, with the assumption (a) no positional encoding, (b) long input sequence, and (c) the decoder layer learns faster than the self-attention layer, we prove that self-attention acts as a discriminative scanning algorithm: starting from uniform attention, it gradually attends more to distinct key tokens for a specific next token to be predicted, and pays less attention to common key tokens that occur across different next tokens. Among distinct tokens, it progressively drops attention weights, following the order of low to high co-occurrence between the key and the query token in the training set. Interestingly, this procedure does not lead to winner-takes-all, but decelerates due to a phase transition that is controllable by the learning rates of the two layers, leaving (almost) fixed token combination. We verify this \emph{scan and snap} dynamics on synthetic and real-world data (WikiText).

The Mixture-of-Experts (MoE) layer, a sparsely-activated model controlled by a router, has achieved great success in deep learning. However, the understanding of such architecture remains elusive. In this paper, we formally study how the MoE layer improves the performance of neural network learning and why the mixture model will not collapse into a single model. Our empirical results suggest that the cluster structure of the underlying problem and the non-linearity of the expert are pivotal to the success of MoE. To further understand this, we consider a challenging classification problem with intrinsic cluster structures, which is hard to learn using a single expert. Yet with the MoE layer, by choosing the experts as two-layer nonlinear convolutional neural networks (CNNs), we show that the problem can be learned successfully. Furthermore, our theory shows that the router can learn the cluster-center features, which helps divide the input complex problem into simpler linear classification sub-problems that individual experts can conquer. To our knowledge, this is the first result towards formally understanding the mechanism of the MoE layer for deep learning.

Understanding political polarization on social platforms is important as public opinions may become increasingly extreme when they are circulated in homogeneous communities, thus potentially causing damage in the real world. Automatically detecting the political ideology of social media users can help better understand political polarization. However, it is challenging due to the scarcity of ideology labels, complexity of multimodal contents, and cost of time-consuming data collection process. In this study, we adopt a heterogeneous graph neural network to jointly model user characteristics, multimodal post contents as well as user-item relations in a bipartite graph to learn a comprehensive and effective user embedding without requiring ideology labels. We apply our framework to online discussions about economy and public health topics. The learned embeddings are then used to detect political ideology and understand political polarization. Our framework outperforms the unimodal, early/late fusion baselines, and homogeneous GNN frameworks by a margin of at least 9% absolute gain in the area under the receiver operating characteristic on two social media datasets. More importantly, our work does not require a time-consuming data collection process, which allows faster detection and in turn allows the policy makers to conduct analysis and design policies in time to respond to crises. We also show that our framework learns meaningful user embeddings and can help better understand political polarization. Notable differences in user descriptions, topics, images, and levels of retweet/quote activities are observed. Our framework for decoding user-content interaction shows wide applicability in understanding political polarization. Furthermore, it can be extended to user-item bipartite information networks for other applications such as content and product recommendation.

Transformers have revolutionized machine learning with their simple yet effective architecture. Pre-training Transformers on massive text datasets from the Internet has led to unmatched generalization for natural language understanding (NLU) tasks. However, such language models remain fragile when tasked with algorithmic forms of reasoning, where computations must be precise and robust. To address this limitation, we propose a novel approach that combines the Transformer's language understanding with the robustness of graph neural network (GNN)-based neural algorithmic reasoners (NARs). Such NARs proved effective as generic solvers for algorithmic tasks, when specified in graph form. To make their embeddings accessible to a Transformer, we propose a hybrid architecture with a two-phase training procedure, allowing the tokens in the language model to cross-attend to the node embeddings from the NAR. We evaluate our resulting TransNAR model on CLRS-Text, the text-based version of the CLRS-30 benchmark, and demonstrate significant gains over Transformer-only models for algorithmic reasoning, both in and out of distribution.

Deep neural policies have recently been installed in a diverse range of settings, from biotechnology to automated financial systems. However, the utilization of deep neural networks to approximate the value function leads to concerns on the decision boundary stability, in particular, with regard to the sensitivity of policy decision making to indiscernible, non-robust features due to highly non-convex and complex deep neural manifolds. These concerns constitute an obstruction to understanding the reasoning made by deep neural policies, and their foundational limitations. Hence, it is crucial to develop techniques that aim to understand the sensitivities in the learnt representations of neural network policies. To achieve this we introduce a theoretically founded method that provides a systematic analysis of the unstable directions in the deep neural policy decision boundary across both time and space. Through experiments in the Arcade Learning Environment (ALE), we demonstrate the effectiveness of our technique for identifying correlated directions of instability, and for measuring how sample shifts remold the set of sensitive directions in the neural policy landscape. Most importantly, we demonstrate that state-of-the-art robust training techniques yield learning of disjoint unstable directions, with dramatically larger oscillations over time, when compared to standard training. We believe our results reveal the fundamental properties of the decision process made by reinforcement learning policies, and can help in constructing reliable and robust deep neural policies.

The self-attention mechanism (SAM) is widely used in various fields of artificial intelligence and has successfully boosted the performance of different models. However, current explanations of this mechanism are mainly based on intuitions and experiences, while there still lacks direct modeling for how the SAM helps performance. To mitigate this issue, in this paper, based on the dynamical system perspective of the residual neural network, we first show that the intrinsic stiffness phenomenon (SP) in the high-precision solution of ordinary differential equations (ODEs) also widely exists in high-performance neural networks (NN). Thus the ability of NN to measure SP at the feature level is necessary to obtain high performance and is an important factor in the difficulty of training NN. Similar to the adaptive step-size method which is effective in solving stiff ODEs, we show that the SAM is also a stiffness-aware step size adaptor that can enhance the model's representational ability to measure intrinsic SP by refining the estimation of stiffness information and generating adaptive attention values, which provides a new understanding about why and how the SAM can benefit the model performance. This novel perspective can also explain the lottery ticket hypothesis in SAM, design new quantitative metrics of representational ability, and inspire a new theoretic-inspired approach, StepNet. Extensive experiments on several popular benchmarks demonstrate that StepNet can extract fine-grained stiffness information and measure SP accurately, leading to significant improvements in various visual tasks.

Existing Neural Radiance Fields (NeRF) methods suffer from the existence of reflective objects, often resulting in blurry or distorted rendering. Instead of calculating a single radiance field, we propose a multi-space neural radiance field (MS-NeRF) that represents the scene using a group of feature fields in parallel sub-spaces, which leads to a better understanding of the neural network toward the existence of reflective and refractive objects. Our multi-space scheme works as an enhancement to existing NeRF methods, with only small computational overheads needed for training and inferring the extra-space outputs. We demonstrate the superiority and compatibility of our approach using three representative NeRF-based models, i.e., NeRF, Mip-NeRF, and Mip-NeRF 360. Comparisons are performed on a novelly constructed dataset consisting of 25 synthetic scenes and 7 real captured scenes with complex reflection and refraction, all having 360-degree viewpoints. Extensive experiments show that our approach significantly outperforms the existing single-space NeRF methods for rendering high-quality scenes concerned with complex light paths through mirror-like objects. Our code and dataset will be publicly available at https://zx-yin.github.io/msnerf.

Previous work has highlighted that existing post-hoc explanation methods exhibit disparities in explanation fidelity (across 'race' and 'gender' as sensitive attributes), and while a large body of work focuses on mitigating these issues at the explanation metric level, the role of the data generating process and black box model in relation to explanation disparities remains largely unexplored. Accordingly, through both simulations as well as experiments on a real-world dataset, we specifically assess challenges to explanation disparities that originate from properties of the data: limited sample size, covariate shift, concept shift, omitted variable bias, and challenges based on model properties: inclusion of the sensitive attribute and appropriate functional form. Through controlled simulation analyses, our study demonstrates that increased covariate shift, concept shift, and omission of covariates increase explanation disparities, with the effect pronounced higher for neural network models that are better able to capture the underlying functional form in comparison to linear models. We also observe consistent findings regarding the effect of concept shift and omitted variable bias on explanation disparities in the Adult income dataset. Overall, results indicate that disparities in model explanations can also depend on data and model properties. Based on this systematic investigation, we provide recommendations for the design of explanation methods that mitigate undesirable disparities.

The use of the structural similarity index (SSIM) is widespread. For almost two decades, it has played a major role in image quality assessment in many different research disciplines. Clearly, its merits are indisputable in the research community. However, little deep scrutiny of this index has been performed. Contrary to popular belief, there are some interesting properties of SSIM that merit such scrutiny. In this paper, we analyze the mathematical factors of SSIM and show that it can generate results, in both synthetic and realistic use cases, that are unexpected, sometimes undefined, and nonintuitive. As a consequence, assessing image quality based on SSIM can lead to incorrect conclusions and using SSIM as a loss function for deep learning can guide neural network training in the wrong direction.

The problem of attribution is concerned with identifying the parts of an input that are responsible for a model's output. An important family of attribution methods is based on measuring the effect of perturbations applied to the input. In this paper, we discuss some of the shortcomings of existing approaches to perturbation analysis and address them by introducing the concept of extremal perturbations, which are theoretically grounded and interpretable. We also introduce a number of technical innovations to compute extremal perturbations, including a new area constraint and a parametric family of smooth perturbations, which allow us to remove all tunable hyper-parameters from the optimization problem. We analyze the effect of perturbations as a function of their area, demonstrating excellent sensitivity to the spatial properties of the deep neural network under stimulation. We also extend perturbation analysis to the intermediate layers of a network. This application allows us to identify the salient channels necessary for classification, which, when visualized using feature inversion, can be used to elucidate model behavior. Lastly, we introduce TorchRay, an interpretability library built on PyTorch.

In the fields of Optical Character Recognition (OCR) and Natural Language Processing (NLP), integrating multilingual capabilities remains a critical challenge, especially when considering languages with complex scripts such as Arabic. This paper introduces the Comprehensive Post-OCR Parsing and Receipt Understanding Dataset (CORU), a novel dataset specifically designed to enhance OCR and information extraction from receipts in multilingual contexts involving Arabic and English. CORU consists of over 20,000 annotated receipts from diverse retail settings, including supermarkets and clothing stores, alongside 30,000 annotated images for OCR that were utilized to recognize each detected line, and 10,000 items annotated for detailed information extraction. These annotations capture essential details such as merchant names, item descriptions, total prices, receipt numbers, and dates. They are structured to support three primary computational tasks: object detection, OCR, and information extraction. We establish the baseline performance for a range of models on CORU to evaluate the effectiveness of traditional methods, like Tesseract OCR, and more advanced neural network-based approaches. These baselines are crucial for processing the complex and noisy document layouts typical of real-world receipts and for advancing the state of automated multilingual document processing. Our datasets are publicly accessible (https://github.com/Update-For-Integrated-Business-AI/CORU).

This paper presents a way of doing large scale audio understanding without traditional state of the art neural architectures. Ever since the introduction of deep learning for understanding audio signals in the past decade, convolutional architectures have been able to achieve state of the art results surpassing traditional hand-crafted features. In the recent past, there has been a similar shift away from traditional convolutional and recurrent neural networks towards purely end-to-end Transformer architectures. We, in this work, explore an approach, based on Bag-of-Words model. Our approach does not have any convolutions, recurrence, attention, transformers or other approaches such as BERT. We utilize micro and macro level clustered vanilla embeddings, and use a MLP head for classification. We only use feed-forward encoder-decoder models to get the bottlenecks of spectral envelops, spectral patches and slices as well as multi-resolution spectra. A classification head (a feed-forward layer), similar to the approach in SimCLR is trained on a learned representation. Using simple codes learned on latent representations, we show how we surpass traditional convolutional neural network architectures, and come strikingly close to outperforming powerful Transformer architectures. This work hopefully would pave way for exciting advancements in the field of representation learning without massive, end-to-end neural architectures.

Humans read and write hundreds of billions of messages every day. Further, due to the availability of large datasets, large computing systems, and better neural network models, natural language processing (NLP) technology has made significant strides in understanding, proofreading, and organizing these messages. Thus, there is a significant opportunity to deploy NLP in myriad applications to help web users, social networks, and businesses. In particular, we consider smartphones and other mobile devices as crucial platforms for deploying NLP models at scale. However, today's highly-accurate NLP neural network models such as BERT and RoBERTa are extremely computationally expensive, with BERT-base taking 1.7 seconds to classify a text snippet on a Pixel 3 smartphone. In this work, we observe that methods such as grouped convolutions have yielded significant speedups for computer vision networks, but many of these techniques have not been adopted by NLP neural network designers. We demonstrate how to replace several operations in self-attention layers with grouped convolutions, and we use this technique in a novel network architecture called SqueezeBERT, which runs 4.3x faster than BERT-base on the Pixel 3 while achieving competitive accuracy on the GLUE test set. The SqueezeBERT code will be released.

Although vanilla Convolutional Neural Network (CNN) based detectors can achieve satisfactory performance on fake face detection, we observe that the detectors tend to seek forgeries on a limited region of face, which reveals that the detectors is short of understanding of forgery. Therefore, we propose an attention-based data augmentation framework to guide detector refine and enlarge its attention. Specifically, our method tracks and occludes the Top-N sensitive facial regions, encouraging the detector to mine deeper into the regions ignored before for more representative forgery. Especially, our method is simple-to-use and can be easily integrated with various CNN models. Extensive experiments show that the detector trained with our method is capable to separately point out the representative forgery of fake faces generated by different manipulation techniques, and our method enables a vanilla CNN-based detector to achieve state-of-the-art performance without structure modification.

Introduced by Hinton et al. in 2012, dropout has stood the test of time as a regularizer for preventing overfitting in neural networks. In this study, we demonstrate that dropout can also mitigate underfitting when used at the start of training. During the early phase, we find dropout reduces the directional variance of gradients across mini-batches and helps align the mini-batch gradients with the entire dataset's gradient. This helps counteract the stochasticity of SGD and limit the influence of individual batches on model training. Our findings lead us to a solution for improving performance in underfitting models - early dropout: dropout is applied only during the initial phases of training, and turned off afterwards. Models equipped with early dropout achieve lower final training loss compared to their counterparts without dropout. Additionally, we explore a symmetric technique for regularizing overfitting models - late dropout, where dropout is not used in the early iterations and is only activated later in training. Experiments on ImageNet and various vision tasks demonstrate that our methods consistently improve generalization accuracy. Our results encourage more research on understanding regularization in deep learning and our methods can be useful tools for future neural network training, especially in the era of large data. Code is available at https://github.com/facebookresearch/dropout.

Deep neural networks can approximate functions on different types of data, from images to graphs, with varied underlying structure. This underlying structure can be viewed as the geometry of the data manifold. By extending recent advances in the theoretical understanding of neural networks, we study how a randomly initialized neural network with piece-wise linear activation splits the data manifold into regions where the neural network behaves as a linear function. We derive bounds on the density of boundary of linear regions and the distance to these boundaries on the data manifold. This leads to insights into the expressivity of randomly initialized deep neural networks on non-Euclidean data sets. We empirically corroborate our theoretical results using a toy supervised learning problem. Our experiments demonstrate that number of linear regions varies across manifolds and the results hold with changing neural network architectures. We further demonstrate how the complexity of linear regions is different on the low dimensional manifold of images as compared to the Euclidean space, using the MetFaces dataset.

GraphRAG addresses significant challenges in Retrieval-Augmented Generation (RAG) by leveraging graphs with embedded knowledge to enhance the reasoning capabilities of Large Language Models (LLMs). Despite its promising potential, the GraphRAG community currently lacks a unified framework for fine-grained decomposition of the graph-based knowledge retrieval process. Furthermore, there is no systematic categorization or evaluation of existing solutions within the retrieval process. In this paper, we present LEGO-GraphRAG, a modular framework that decomposes the retrieval process of GraphRAG into three interconnected modules: subgraph-extraction, path-filtering, and path-refinement. We systematically summarize and classify the algorithms and neural network (NN) models relevant to each module, providing a clearer understanding of the design space for GraphRAG instances. Additionally, we identify key design factors, such as Graph Coupling and Computational Cost, that influence the effectiveness of GraphRAG implementations. Through extensive empirical studies, we construct high-quality GraphRAG instances using a representative selection of solutions and analyze their impact on retrieval and reasoning performance. Our findings offer critical insights into optimizing GraphRAG instance design, ultimately contributing to the advancement of more accurate and contextually relevant LLM applications.

Current language models fall short in understanding aspects of the world not easily described in words, and struggle with complex, long-form tasks. Video sequences offer valuable temporal information absent in language and static images, making them attractive for joint modeling with language. Such models could develop a understanding of both human textual knowledge and the physical world, enabling broader AI capabilities for assisting humans. However, learning from millions of tokens of video and language sequences poses challenges due to memory constraints, computational complexity, and limited datasets. To address these challenges, we curate a large dataset of diverse videos and books, utilize the RingAttention technique to scalably train on long sequences, and gradually increase context size from 4K to 1M tokens. This paper makes the following contributions: (a) Largest context size neural network: We train one of the largest context size transformers on long video and language sequences, setting new benchmarks in difficult retrieval tasks and long video understanding. (b) Solutions for overcoming vision-language training challenges, including using masked sequence packing for mixing different sequence lengths, loss weighting to balance language and vision, and model-generated QA dataset for long sequence chat. (c) A highly-optimized implementation with RingAttention, masked sequence packing, and other key features for training on millions-length multimodal sequences. (d) Fully open-sourced a family of 7B parameter models capable of processing long text documents (LWM-Text, LWM-Text-Chat) and videos (LWM, LWM-Chat) of over 1M tokens. This work paves the way for training on massive datasets of long video and language to develop understanding of both human knowledge and the multimodal world, and broader capabilities.

Deep learning sometimes appears to work in unexpected ways. In pursuit of a deeper understanding of its surprising behaviors, we investigate the utility of a simple yet accurate model of a trained neural network consisting of a sequence of first-order approximations telescoping out into a single empirically operational tool for practical analysis. Across three case studies, we illustrate how it can be applied to derive new empirical insights on a diverse range of prominent phenomena in the literature -- including double descent, grokking, linear mode connectivity, and the challenges of applying deep learning on tabular data -- highlighting that this model allows us to construct and extract metrics that help predict and understand the a priori unexpected performance of neural networks. We also demonstrate that this model presents a pedagogical formalism allowing us to isolate components of the training process even in complex contemporary settings, providing a lens to reason about the effects of design choices such as architecture & optimization strategy, and reveals surprising parallels between neural network learning and gradient boosting.

Skin disease is one of the most common types of human diseases, which may happen to everyone regardless of age, gender or race. Due to the high visual diversity, human diagnosis highly relies on personal experience; and there is a serious shortage of experienced dermatologists in many countries. To alleviate this problem, computer-aided diagnosis with state-of-the-art (SOTA) machine learning techniques would be a promising solution. In this paper, we aim at understanding the performance of convolutional neural network (CNN) based approaches. We first build two versions of skin disease datasets from Internet images: (a) Skin-10, which contains 10 common classes of skin disease with a total of 10,218 images; (b) Skin-100, which is a larger dataset that consists of 19,807 images of 100 skin disease classes. Based on these datasets, we benchmark several SOTA CNN models and show that the accuracy of skin-100 is much lower than the accuracy of skin-10. We then implement an ensemble method based on several CNN models and achieve the best accuracy of 79.01\% for Skin-10 and 53.54\% for Skin-100. We also present an object detection based approach by introducing bounding boxes into the Skin-10 dataset. Our results show that object detection can help improve the accuracy of some skin disease classes.

The advent of Vision Language Models (VLM) has allowed researchers to investigate the visual understanding of a neural network using natural language. Beyond object classification and detection, VLMs are capable of visual comprehension and common-sense reasoning. This naturally led to the question: How do VLMs respond when the image itself is inherently unreasonable? To this end, we present IllusionVQA: a diverse dataset of challenging optical illusions and hard-to-interpret scenes to test the capability of VLMs in two distinct multiple-choice VQA tasks - comprehension and soft localization. GPT4V, the best-performing VLM, achieves 62.99% accuracy (4-shot) on the comprehension task and 49.7% on the localization task (4-shot and Chain-of-Thought). Human evaluation reveals that humans achieve 91.03% and 100% accuracy in comprehension and localization. We discover that In-Context Learning (ICL) and Chain-of-Thought reasoning substantially degrade the performance of GeminiPro on the localization task. Tangentially, we discover a potential weakness in the ICL capabilities of VLMs: they fail to locate optical illusions even when the correct answer is in the context window as a few-shot example.

We introduce the concept of multiple temporal perspectives, a novel approach applicable to Recurrent Neural Network (RNN) architectures for enhancing their understanding of sequential data. This method involves maintaining diverse temporal views of previously encountered text, significantly enriching the language models' capacity to interpret context. To show the efficacy of this approach, we incorporate it into the Receptance Weighted Key Value (RWKV) architecture, addressing its inherent challenge of retaining all historical information within a single hidden state. Notably, this improvement is achieved with a minimal increase in the number of parameters --even as little as 0.04% of the original number of parameters. Further, the additional parameters necessary for the multiple temporal perspectives are fine-tuned with minimal computational overhead, avoiding the need for a full pre-training. The resulting model maintains linear computational complexity during prompt inference, ensuring consistent efficiency across various sequence lengths. The empirical results and ablation studies included in our research validate the effectiveness of our approach, showcasing improved performance across multiple benchmarks. The code, model weights and datasets are open-sourced at: https://github.com/RazvanDu/TemporalRNNs.

Transformers achieve state-of-the-art accuracy and robustness across many tasks, but an understanding of the inductive biases that they have and how those biases are different from other neural network architectures remains elusive. Various neural network architectures such as fully connected networks have been found to have a simplicity bias towards simple functions of the data; one version of this simplicity bias is a spectral bias to learn simple functions in the Fourier space. In this work, we identify the notion of sensitivity of the model to random changes in the input as a notion of simplicity bias which provides a unified metric to explain the simplicity and spectral bias of transformers across different data modalities. We show that transformers have lower sensitivity than alternative architectures, such as LSTMs, MLPs and CNNs, across both vision and language tasks. We also show that low-sensitivity bias correlates with improved robustness; furthermore, it can also be used as an efficient intervention to further improve the robustness of transformers.

It is expensive and difficult to obtain the large number of sentence-level intent and token-level slot label annotations required to train neural network (NN)-based Natural Language Understanding (NLU) components of task-oriented dialog systems, especially for the many real world tasks that have a large and growing number of intents and slot types. While zero shot learning approaches that require no labeled examples -- only features and auxiliary information -- have been proposed only for slot labeling, we show that one can profitably perform joint zero-shot intent classification and slot labeling. We demonstrate the value of capturing dependencies between intents and slots, and between different slots in an utterance in the zero shot setting. We describe NN architectures that translate between word and sentence embedding spaces, and demonstrate that these modifications are required to enable zero shot learning for this task. We show a substantial improvement over strong baselines and explain the intuition behind each architectural modification through visualizations and ablation studies.

ClueWeb22, the newest iteration of the ClueWeb line of datasets, provides 10 billion web pages affiliated with rich information. Its design was influenced by the need for a high quality, large scale web corpus to support a range of academic and industry research, for example, in information systems, retrieval-augmented AI systems, and model pretraining. Compared with earlier ClueWeb corpora, the ClueWeb22 corpus is larger, more varied, of higher-quality, and aligned with the document distributions in commercial web search. Besides raw HTML, ClueWeb22 includes rich information about the web pages provided by industry-standard document understanding systems, including the visual representation of pages rendered by a web browser, parsed HTML structure information from a neural network parser, and pre-processed cleaned document text to lower the barrier to entry. Many of these signals have been widely used in industry but are available to the research community for the first time at this scale.

Graphic design is essential for visual communication with layouts being fundamental to composing attractive designs. Layout generation differs from pixel-level image synthesis and is unique in terms of the requirement of mutual relations among the desired components. We propose a method for design layout generation that can satisfy user-specified constraints. The proposed neural design network (NDN) consists of three modules. The first module predicts a graph with complete relations from a graph with user-specified relations. The second module generates a layout from the predicted graph. Finally, the third module fine-tunes the predicted layout. Quantitative and qualitative experiments demonstrate that the generated layouts are visually similar to real design layouts. We also construct real designs based on predicted layouts for a better understanding of the visual quality. Finally, we demonstrate a practical application on layout recommendation.

Autonomous driving in high-speed racing, as opposed to urban environments, presents significant challenges in scene understanding due to rapid changes in the track environment. Traditional sequential network approaches may struggle to meet the real-time knowledge and decision-making demands of an autonomous agent covering large displacements in a short time. This paper proposes a novel baseline architecture for developing sophisticated models capable of true hardware-enabled parallelism, achieving neural processing speeds that mirror the agent's high velocity. The proposed model (Parallel Perception Network (PPN)) consists of two independent neural networks, segmentation and reconstruction networks, running parallelly on separate accelerated hardware. The model takes raw 3D point cloud data from the LiDAR sensor as input and converts it into a 2D Bird's Eye View Map on both devices. Each network independently extracts its input features along space and time dimensions and produces outputs parallelly. The proposed method's model is trained on a system with two NVIDIA T4 GPUs, using a combination of loss functions, including edge preservation, and demonstrates a 2x speedup in model inference time compared to a sequential configuration. Implementation is available at: https://github.com/suwesh/Parallel-Perception-Network. Learned parameters of the trained networks are provided at: https://huggingface.co/suwesh/ParallelPerceptionNetwork.

Semantic 2D maps are commonly used by humans and machines for navigation purposes, whether it's walking or driving. However, these maps have limitations: they lack detail, often contain inaccuracies, and are difficult to create and maintain, especially in an automated fashion. Can we use raw imagery to automatically create better maps that can be easily interpreted by both humans and machines? We introduce SNAP, a deep network that learns rich neural 2D maps from ground-level and overhead images. We train our model to align neural maps estimated from different inputs, supervised only with camera poses over tens of millions of StreetView images. SNAP can resolve the location of challenging image queries beyond the reach of traditional methods, outperforming the state of the art in localization by a large margin. Moreover, our neural maps encode not only geometry and appearance but also high-level semantics, discovered without explicit supervision. This enables effective pre-training for data-efficient semantic scene understanding, with the potential to unlock cost-efficient creation of more detailed maps.

Modern deep learning requires large volumes of data, which could contain sensitive or private information that cannot be leaked. Recent work has shown for homogeneous neural networks a large portion of this training data could be reconstructed with only access to the trained network parameters. While the attack was shown to work empirically, there exists little formal understanding of its effective regime which datapoints are susceptible to reconstruction. In this work, we first build a stronger version of the dataset reconstruction attack and show how it can provably recover the entire training set in the infinite width regime. We then empirically study the characteristics of this attack on two-layer networks and reveal that its success heavily depends on deviations from the frozen infinite-width Neural Tangent Kernel limit. Next, we study the nature of easily-reconstructed images. We show that both theoretically and empirically, reconstructed images tend to "outliers" in the dataset, and that these reconstruction attacks can be used for dataset distillation, that is, we can retrain on reconstructed images and obtain high predictive accuracy.

Empirical neural tangent kernels (eNTKs) can provide a good understanding of a given network's representation: they are often far less expensive to compute and applicable more broadly than infinite width NTKs. For networks with O output units (e.g. an O-class classifier), however, the eNTK on N inputs is of size NO times NO, taking O((NO)^2) memory and up to O((NO)^3) computation. Most existing applications have therefore used one of a handful of approximations yielding N times N kernel matrices, saving orders of magnitude of computation, but with limited to no justification. We prove that one such approximation, which we call "sum of logits", converges to the true eNTK at initialization for any network with a wide final "readout" layer. Our experiments demonstrate the quality of this approximation for various uses across a range of settings.

Over the last decade, Convolutional Neural Networks (CNN) saw a tremendous surge in performance. However, understanding what a network has learned still proves to be a challenging task. To remedy this unsatisfactory situation, a number of groups have recently proposed different methods to visualize the learned models. In this work we suggest a general taxonomy to classify and compare these methods, subdividing the literature into three main categories and providing researchers with a terminology to base their works on. Furthermore, we introduce the FeatureVis library for MatConvNet: an extendable, easy to use open source library for visualizing CNNs. It contains implementations from each of the three main classes of visualization methods and serves as a useful tool for an enhanced understanding of the features learned by intermediate layers, as well as for the analysis of why a network might fail for certain examples.

Transfer learning from huge natural image datasets, fine-tuning of deep neural networks and the use of the corresponding pre-trained networks have become de facto the core of art analysis applications. Nevertheless, the effects of transfer learning are still poorly understood. In this paper, we first use techniques for visualizing the network internal representations in order to provide clues to the understanding of what the network has learned on artistic images. Then, we provide a quantitative analysis of the changes introduced by the learning process thanks to metrics in both the feature and parameter spaces, as well as metrics computed on the set of maximal activation images. These analyses are performed on several variations of the transfer learning procedure. In particular, we observed that the network could specialize some pre-trained filters to the new image modality and also that higher layers tend to concentrate classes. Finally, we have shown that a double fine-tuning involving a medium-size artistic dataset can improve the classification on smaller datasets, even when the task changes.

A neuroscience method to understanding the brain is to find and study the preferred stimuli that highly activate an individual cell or groups of cells. Recent advances in machine learning enable a family of methods to synthesize preferred stimuli that cause a neuron in an artificial or biological brain to fire strongly. Those methods are known as Activation Maximization (AM) or Feature Visualization via Optimization. In this chapter, we (1) review existing AM techniques in the literature; (2) discuss a probabilistic interpretation for AM; and (3) review the applications of AM in debugging and explaining networks.

Recurrent Neural Networks (RNNs), and specifically a variant with Long Short-Term Memory (LSTM), are enjoying renewed interest as a result of successful applications in a wide range of machine learning problems that involve sequential data. However, while LSTMs provide exceptional results in practice, the source of their performance and their limitations remain rather poorly understood. Using character-level language models as an interpretable testbed, we aim to bridge this gap by providing an analysis of their representations, predictions and error types. In particular, our experiments reveal the existence of interpretable cells that keep track of long-range dependencies such as line lengths, quotes and brackets. Moreover, our comparative analysis with finite horizon n-gram models traces the source of the LSTM improvements to long-range structural dependencies. Finally, we provide analysis of the remaining errors and suggests areas for further study.

Understanding neural networks is challenging in part because of the dense, continuous nature of their hidden states. We explore whether we can train neural networks to have hidden states that are sparse, discrete, and more interpretable by quantizing their continuous features into what we call codebook features. Codebook features are produced by finetuning neural networks with vector quantization bottlenecks at each layer, producing a network whose hidden features are the sum of a small number of discrete vector codes chosen from a larger codebook. Surprisingly, we find that neural networks can operate under this extreme bottleneck with only modest degradation in performance. This sparse, discrete bottleneck also provides an intuitive way of controlling neural network behavior: first, find codes that activate when the desired behavior is present, then activate those same codes during generation to elicit that behavior. We validate our approach by training codebook Transformers on several different datasets. First, we explore a finite state machine dataset with far more hidden states than neurons. In this setting, our approach overcomes the superposition problem by assigning states to distinct codes, and we find that we can make the neural network behave as if it is in a different state by activating the code for that state. Second, we train Transformer language models with up to 410M parameters on two natural language datasets. We identify codes in these models representing diverse, disentangled concepts (ranging from negative emotions to months of the year) and find that we can guide the model to generate different topics by activating the appropriate codes during inference. Overall, codebook features appear to be a promising unit of analysis and control for neural networks and interpretability. Our codebase and models are open-sourced at https://github.com/taufeeque9/codebook-features.

The state-of-the-art (SOTA) for mixed precision training is dominated by variants of low precision floating point operations, and in particular, FP16 accumulating into FP32 Micikevicius et al. (2017). On the other hand, while a lot of research has also happened in the domain of low and mixed-precision Integer training, these works either present results for non-SOTA networks (for instance only AlexNet for ImageNet-1K), or relatively small datasets (like CIFAR-10). In this work, we train state-of-the-art visual understanding neural networks on the ImageNet-1K dataset, with Integer operations on General Purpose (GP) hardware. In particular, we focus on Integer Fused-Multiply-and-Accumulate (FMA) operations which take two pairs of INT16 operands and accumulate results into an INT32 output.We propose a shared exponent representation of tensors and develop a Dynamic Fixed Point (DFP) scheme suitable for common neural network operations. The nuances of developing an efficient integer convolution kernel is examined, including methods to handle overflow of the INT32 accumulator. We implement CNN training for ResNet-50, GoogLeNet-v1, VGG-16 and AlexNet; and these networks achieve or exceed SOTA accuracy within the same number of iterations as their FP32 counterparts without any change in hyper-parameters and with a 1.8X improvement in end-to-end training throughput. To the best of our knowledge these results represent the first INT16 training results on GP hardware for ImageNet-1K dataset using SOTA CNNs and achieve highest reported accuracy using half-precision

Graph neural networks (GNNs) are the most widely adopted model in graph-structured data oriented learning and representation. Despite their extraordinary success in real-world applications, understanding their working mechanism by theory is still on primary stage. In this paper, we move towards this goal from the perspective of generalization. To be specific, we first establish high probability bounds of generalization gap and gradients in transductive learning with consideration of stochastic optimization. After that, we provide high probability bounds of generalization gap for popular GNNs. The theoretical results reveal the architecture specific factors affecting the generalization gap. Experimental results on benchmark datasets show the consistency between theoretical results and empirical evidence. Our results provide new insights in understanding the generalization of GNNs.

Geometric Deep Learning has recently attracted significant interest in a wide range of machine learning fields, including document analysis. The application of Graph Neural Networks (GNNs) has become crucial in various document-related tasks since they can unravel important structural patterns, fundamental in key information extraction processes. Previous works in the literature propose task-driven models and do not take into account the full power of graphs. We propose Doc2Graph, a task-agnostic document understanding framework based on a GNN model, to solve different tasks given different types of documents. We evaluated our approach on two challenging datasets for key information extraction in form understanding, invoice layout analysis and table detection. Our code is freely accessible on https://github.com/andreagemelli/doc2graph.

Softmax attention is the principle backbone of foundation models for various artificial intelligence applications, yet its quadratic complexity in sequence length can limit its inference throughput in long-context settings. To address this challenge, alternative architectures such as linear attention, State Space Models (SSMs), and Recurrent Neural Networks (RNNs) have been considered as more efficient alternatives. While connections between these approaches exist, such models are commonly developed in isolation and there is a lack of theoretical understanding of the shared principles underpinning these architectures and their subtle differences, greatly influencing performance and scalability. In this paper, we introduce the Dynamical Systems Framework (DSF), which allows a principled investigation of all these architectures in a common representation. Our framework facilitates rigorous comparisons, providing new insights on the distinctive characteristics of each model class. For instance, we compare linear attention and selective SSMs, detailing their differences and conditions under which both are equivalent. We also provide principled comparisons between softmax attention and other model classes, discussing the theoretical conditions under which softmax attention can be approximated. Additionally, we substantiate these new insights with empirical validations and mathematical arguments. This shows the DSF's potential to guide the systematic development of future more efficient and scalable foundation models.

Neural networks provide new possibilities to automatically learn complex language patterns and query-document relations. Neural IR models have achieved promising results in learning query-document relevance patterns, but few explorations have been done on understanding the text content of a query or a document. This paper studies leveraging a recently-proposed contextual neural language model, BERT, to provide deeper text understanding for IR. Experimental results demonstrate that the contextual text representations from BERT are more effective than traditional word embeddings. Compared to bag-of-words retrieval models, the contextual language model can better leverage language structures, bringing large improvements on queries written in natural languages. Combining the text understanding ability with search knowledge leads to an enhanced pre-trained BERT model that can benefit related search tasks where training data are limited.

Reliable generalization lies at the heart of safe ML and AI. However, understanding when and how neural networks generalize remains one of the most important unsolved problems in the field. In this work, we conduct an extensive empirical study (20'910 models, 15 tasks) to investigate whether insights from the theory of computation can predict the limits of neural network generalization in practice. We demonstrate that grouping tasks according to the Chomsky hierarchy allows us to forecast whether certain architectures will be able to generalize to out-of-distribution inputs. This includes negative results where even extensive amounts of data and training time never lead to any non-trivial generalization, despite models having sufficient capacity to fit the training data perfectly. Our results show that, for our subset of tasks, RNNs and Transformers fail to generalize on non-regular tasks, LSTMs can solve regular and counter-language tasks, and only networks augmented with structured memory (such as a stack or memory tape) can successfully generalize on context-free and context-sensitive tasks.

In this manuscript, we show that any neural network with any activation function can be represented as a decision tree. The representation is equivalence and not an approximation, thus keeping the accuracy of the neural network exactly as is. We believe that this work provides better understanding of neural networks and paves the way to tackle their black-box nature. We share equivalent trees of some neural networks and show that besides providing interpretability, tree representation can also achieve some computational advantages for small networks. The analysis holds both for fully connected and convolutional networks, which may or may not also include skip connections and/or normalizations.

Our understanding of the generalization capabilities of neural networks (NNs) is still incomplete. Prevailing explanations are based on implicit biases of gradient descent (GD) but they cannot account for the capabilities of models from gradient-free methods nor the simplicity bias recently observed in untrained networks. This paper seeks other sources of generalization in NNs. Findings. To understand the inductive biases provided by architectures independently from GD, we examine untrained, random-weight networks. Even simple MLPs show strong inductive biases: uniform sampling in weight space yields a very biased distribution of functions in terms of complexity. But unlike common wisdom, NNs do not have an inherent "simplicity bias". This property depends on components such as ReLUs, residual connections, and layer normalizations. Alternative architectures can be built with a bias for any level of complexity. Transformers also inherit all these properties from their building blocks. Implications. We provide a fresh explanation for the success of deep learning independent from gradient-based training. It points at promising avenues for controlling the solutions implemented by trained models.

Deep neural network pruning and quantization techniques have demonstrated it is possible to achieve high levels of compression with surprisingly little degradation to test set accuracy. However, this measure of performance conceals significant differences in how different classes and images are impacted by model compression techniques. We find that models with radically different numbers of weights have comparable top-line performance metrics but diverge considerably in behavior on a narrow subset of the dataset. This small subset of data points, which we term Pruning Identified Exemplars (PIEs) are systematically more impacted by the introduction of sparsity. Compression disproportionately impacts model performance on the underrepresented long-tail of the data distribution. PIEs over-index on atypical or noisy images that are far more challenging for both humans and algorithms to classify. Our work provides intuition into the role of capacity in deep neural networks and the trade-offs incurred by compression. An understanding of this disparate impact is critical given the widespread deployment of compressed models in the wild.

Understanding the decision-making process of Graph Neural Networks (GNNs) is crucial to their interpretability. Most existing methods for explaining GNNs typically rely on training auxiliary models, resulting in the explanations remain black-boxed. This paper introduces Graph Output Attribution (GOAt), a novel method to attribute graph outputs to input graph features, creating GNN explanations that are faithful, discriminative, as well as stable across similar samples. By expanding the GNN as a sum of scalar products involving node features, edge features and activation patterns, we propose an efficient analytical method to compute contribution of each node or edge feature to each scalar product and aggregate the contributions from all scalar products in the expansion form to derive the importance of each node and edge. Through extensive experiments on synthetic and real-world data, we show that our method not only outperforms various state-ofthe-art GNN explainers in terms of the commonly used fidelity metric, but also exhibits stronger discriminability, and stability by a remarkable margin.

Frequency analysis is useful for understanding the mechanisms of representation learning in neural networks (NNs). Most research in this area focuses on the learning dynamics of NNs for regression tasks, while little for classification. This study empirically investigates the latter and expands the understanding of frequency shortcuts. First, we perform experiments on synthetic datasets, designed to have a bias in different frequency bands. Our results demonstrate that NNs tend to find simple solutions for classification, and what they learn first during training depends on the most distinctive frequency characteristics, which can be either low- or high-frequencies. Second, we confirm this phenomenon on natural images. We propose a metric to measure class-wise frequency characteristics and a method to identify frequency shortcuts. The results show that frequency shortcuts can be texture-based or shape-based, depending on what best simplifies the objective. Third, we validate the transferability of frequency shortcuts on out-of-distribution (OOD) test sets. Our results suggest that frequency shortcuts can be transferred across datasets and cannot be fully avoided by larger model capacity and data augmentation. We recommend that future research should focus on effective training schemes mitigating frequency shortcut learning.

Meta-learning usually refers to a learning algorithm that learns from other learning algorithms. The problem of uncertainty in the predictions of neural networks shows that the world is only partially predictable and a learned neural network cannot generalize to its ever-changing surrounding environments. Therefore, the question is how a predictive model can represent multiple predictions simultaneously. We aim to provide a fundamental understanding of learning to learn in the contents of Decentralized Neural Networks (Decentralized NNs) and we believe this is one of the most important questions and prerequisites to building an autonomous intelligence machine. To this end, we shall demonstrate several pieces of evidence for tackling the problems above with Meta Learning in Decentralized NNs. In particular, we will present three different approaches to building such a decentralized learning system: (1) learning from many replica neural networks, (2) building the hierarchy of neural networks for different functions, and (3) leveraging different modality experts to learn cross-modal representations.

Understanding how convolutional neural networks (CNNs) can efficiently learn high-dimensional functions remains a fundamental challenge. A popular belief is that these models harness the local and hierarchical structure of natural data such as images. Yet, we lack a quantitative understanding of how such structure affects performance, e.g., the rate of decay of the generalisation error with the number of training samples. In this paper, we study infinitely-wide deep CNNs in the kernel regime. First, we show that the spectrum of the corresponding kernel inherits the hierarchical structure of the network, and we characterise its asymptotics. Then, we use this result together with generalisation bounds to prove that deep CNNs adapt to the spatial scale of the target function. In particular, we find that if the target function depends on low-dimensional subsets of adjacent input variables, then the decay of the error is controlled by the effective dimensionality of these subsets. Conversely, if the target function depends on the full set of input variables, then the error decay is controlled by the input dimension. We conclude by computing the generalisation error of a deep CNN trained on the output of another deep CNN with randomly-initialised parameters. Interestingly, we find that, despite their hierarchical structure, the functions generated by infinitely-wide deep CNNs are too rich to be efficiently learnable in high dimension.

Quantum many-body physics simulation has important impacts on understanding fundamental science and has applications to quantum materials design and quantum technology. However, due to the exponentially growing size of the Hilbert space with respect to the particle number, a direct simulation is intractable. While representing quantum states with tensor networks and neural networks are the two state-of-the-art methods for approximate simulations, each has its own limitations in terms of expressivity and inductive bias. To address these challenges, we develop a novel architecture, Autoregressive Neural TensorNet (ANTN), which bridges tensor networks and autoregressive neural networks. We show that Autoregressive Neural TensorNet parameterizes normalized wavefunctions, allows for exact sampling, generalizes the expressivity of tensor networks and autoregressive neural networks, and inherits a variety of symmetries from autoregressive neural networks. We demonstrate our approach on quantum state learning as well as finding the ground state of the challenging 2D J_1-J_2 Heisenberg model with different systems sizes and coupling parameters, outperforming both tensor networks and autoregressive neural networks. Our work opens up new opportunities for scientific simulations of quantum many-body physics and quantum technology.

Social recommender systems (SocialRS) simultaneously leverage user-to-item interactions as well as user-to-user social relations for the task of generating item recommendations to users. Additionally exploiting social relations is clearly effective in understanding users' tastes due to the effects of homophily and social influence. For this reason, SocialRS has increasingly attracted attention. In particular, with the advance of Graph Neural Networks (GNN), many GNN-based SocialRS methods have been developed recently. Therefore, we conduct a comprehensive and systematic review of the literature on GNN-based SocialRS. In this survey, we first identify 80 papers on GNN-based SocialRS after annotating 2151 papers by following the PRISMA framework (Preferred Reporting Items for Systematic Reviews and Meta-Analysis). Then, we comprehensively review them in terms of their inputs and architectures to propose a novel taxonomy: (1) input taxonomy includes 5 groups of input type notations and 7 groups of input representation notations; (2) architecture taxonomy includes 8 groups of GNN encoder, 2 groups of decoder, and 12 groups of loss function notations. We classify the GNN-based SocialRS methods into several categories as per the taxonomy and describe their details. Furthermore, we summarize the benchmark datasets and metrics widely used to evaluate the GNN-based SocialRS methods. Finally, we conclude this survey by presenting some future research directions.

Visualizing features in deep neural networks (DNNs) can help understanding their computations. Many previous studies aimed to visualize the selectivity of individual units by finding meaningful images that maximize their activation. However, comparably little attention has been paid to visualizing to what image transformations units in DNNs are invariant. Here we propose a method to discover invariances in the responses of hidden layer units of deep neural networks. Our approach is based on simultaneously searching for a batch of images that strongly activate a unit while at the same time being as distinct from each other as possible. We find that even early convolutional layers in VGG-19 exhibit various forms of response invariance: near-perfect phase invariance in some units and invariance to local diffeomorphic transformations in others. At the same time, we uncover representational differences with ResNet-50 in its corresponding layers. We conclude that invariance transformations are a major computational component learned by DNNs and we provide a systematic method to study them.

Microbes have a profound impact on our health and environment, but our understanding of the diversity and function of microbial communities is severely limited. Through DNA sequencing of microbial communities (metagenomics), DNA fragments (reads) of the individual microbes can be obtained, which through assembly graphs can be combined into long contiguous DNA sequences (contigs). Given the complexity of microbial communities, single contig microbial genomes are rarely obtained. Instead, contigs are eventually clustered into bins, with each bin ideally making up a full genome. This process is referred to as metagenomic binning. Current state-of-the-art techniques for metagenomic binning rely only on the local features for the individual contigs. These techniques therefore fail to exploit the similarities between contigs as encoded by the assembly graph, in which the contigs are organized. In this paper, we propose to use Graph Neural Networks (GNNs) to leverage the assembly graph when learning contig representations for metagenomic binning. Our method, VaeG-Bin, combines variational autoencoders for learning latent representations of the individual contigs, with GNNs for refining these representations by taking into account the neighborhood structure of the contigs in the assembly graph. We explore several types of GNNs and demonstrate that VaeG-Bin recovers more high-quality genomes than other state-of-the-art binners on both simulated and real-world datasets.

With the increase of data in day-to-day life, businesses and different stakeholders need to analyze the data for better predictions. Traditionally, relational data has been a source of various insights, but with the increase in computational power and the need to understand deeper relationships between entities, the need to design new techniques has arisen. For this graph data analysis has become an extraordinary tool for understanding the data, which reveals more realistic and flexible modelling of complex relationships. Recently, Graph Neural Networks (GNNs) have shown great promise in various applications, such as social network analysis, recommendation systems, drug discovery, and more. However, many adversarial attacks can happen over the data, whether during training (poisoning attack) or during testing (evasion attack), which can adversely manipulate the desired outcome from the GNN model. Therefore, it is crucial to make the GNNs robust to such attacks. The existing robustness methods are computationally demanding and perform poorly when the intensity of attack increases. This paper presents a computationally efficient framework, namely, pLapGNN, based on weighted p-Laplacian for making GNNs robust. Empirical evaluation on real datasets establishes the efficacy and efficiency of the proposed method.

Deep neural networks, despite their success in numerous applications, often function without established theoretical foundations. In this paper, we bridge this gap by drawing parallels between deep learning and classical numerical analysis. By framing neural networks as operators with fixed points representing desired solutions, we develop a theoretical framework grounded in iterative methods for operator equations. Under defined conditions, we present convergence proofs based on fixed point theory. We demonstrate that popular architectures, such as diffusion models and AlphaFold, inherently employ iterative operator learning. Empirical assessments highlight that performing iterations through network operators improves performance. We also introduce an iterative graph neural network, PIGN, that further demonstrates benefits of iterations. Our work aims to enhance the understanding of deep learning by merging insights from numerical analysis, potentially guiding the design of future networks with clearer theoretical underpinnings and improved performance.

Understanding the glassy nature of neural networks is pivotal both for theoretical and computational advances in Machine Learning and Theoretical Artificial Intelligence. Keeping the focus on dense associative Hebbian neural networks, the purpose of this paper is two-fold: at first we develop rigorous mathematical approaches to address properly a statistical mechanical picture of the phenomenon of {\em replica symmetry breaking} (RSB) in these networks, then -- deepening results stemmed via these routes -- we aim to inspect the {\em glassiness} that they hide. In particular, regarding the methodology, we provide two techniques: the former is an adaptation of the transport PDE to the case, while the latter is an extension of Guerra's interpolation breakthrough. Beyond coherence among the results, either in replica symmetric and in the one-step replica symmetry breaking level of description, we prove the Gardner's picture and we identify the maximal storage capacity by a ground-state analysis in the Baldi-Venkatesh high-storage regime. In the second part of the paper we investigate the glassy structure of these networks: in contrast with the replica symmetric scenario (RS), RSB actually stabilizes the spin-glass phase. We report huge differences w.r.t. the standard pairwise Hopfield limit: in particular, it is known that it is possible to express the free energy of the Hopfield neural network as a linear combination of the free energies of an hard spin glass (i.e. the Sherrington-Kirkpatrick model) and a soft spin glass (the Gaussian or "spherical" model). This is no longer true when interactions are more than pairwise (whatever the level of description, RS or RSB): for dense networks solely the free energy of the hard spin glass survives, proving a huge diversity in the underlying glassiness of associative neural networks.

Effective regularization techniques are highly desired in deep learning for alleviating overfitting and improving generalization. This work proposes a new regularization scheme, based on the understanding that the flat local minima of the empirical risk cause the model to generalize better. This scheme is referred to as adversarial model perturbation (AMP), where instead of directly minimizing the empirical risk, an alternative "AMP loss" is minimized via SGD. Specifically, the AMP loss is obtained from the empirical risk by applying the "worst" norm-bounded perturbation on each point in the parameter space. Comparing with most existing regularization schemes, AMP has strong theoretical justifications, in that minimizing the AMP loss can be shown theoretically to favour flat local minima of the empirical risk. Extensive experiments on various modern deep architectures establish AMP as a new state of the art among regularization schemes. Our code is available at https://github.com/hiyouga/AMP-Regularizer.

Recently, a race towards the simplification of deep networks has begun, showing that it is effectively possible to reduce the size of these models with minimal or no performance loss. However, there is a general lack in understanding why these pruning strategies are effective. In this work, we are going to compare and analyze pruned solutions with two different pruning approaches, one-shot and gradual, showing the higher effectiveness of the latter. In particular, we find that gradual pruning allows access to narrow, well-generalizing minima, which are typically ignored when using one-shot approaches. In this work we also propose PSP-entropy, a measure to understand how a given neuron correlates to some specific learned classes. Interestingly, we observe that the features extracted by iteratively-pruned models are less correlated to specific classes, potentially making these models a better fit in transfer learning approaches.

In this paper, we describe a phenomenon, which we named "super-convergence", where neural networks can be trained an order of magnitude faster than with standard training methods. The existence of super-convergence is relevant to understanding why deep networks generalize well. One of the key elements of super-convergence is training with one learning rate cycle and a large maximum learning rate. A primary insight that allows super-convergence training is that large learning rates regularize the training, hence requiring a reduction of all other forms of regularization in order to preserve an optimal regularization balance. We also derive a simplification of the Hessian Free optimization method to compute an estimate of the optimal learning rate. Experiments demonstrate super-convergence for Cifar-10/100, MNIST and Imagenet datasets, and resnet, wide-resnet, densenet, and inception architectures. In addition, we show that super-convergence provides a greater boost in performance relative to standard training when the amount of labeled training data is limited. The architectures and code to replicate the figures in this paper are available at github.com/lnsmith54/super-convergence. See http://www.fast.ai/2018/04/30/dawnbench-fastai/ for an application of super-convergence to win the DAWNBench challenge (see https://dawn.cs.stanford.edu/benchmark/).

There are two widely known issues with properly training Recurrent Neural Networks, the vanishing and the exploding gradient problems detailed in Bengio et al. (1994). In this paper we attempt to improve the understanding of the underlying issues by exploring these problems from an analytical, a geometric and a dynamical systems perspective. Our analysis is used to justify a simple yet effective solution. We propose a gradient norm clipping strategy to deal with exploding gradients and a soft constraint for the vanishing gradients problem. We validate empirically our hypothesis and proposed solutions in the experimental section.

Recent studies empirically demonstrate the positive relationship between the transferability of neural networks and the within-class variation of the last layer features. The recently discovered Neural Collapse (NC) phenomenon provides a new perspective of understanding such last layer geometry of neural networks. In this paper, we propose a novel metric, named Variability Collapse Index (VCI), to quantify the variability collapse phenomenon in the NC paradigm. The VCI metric is well-motivated and intrinsically related to the linear probing loss on the last layer features. Moreover, it enjoys desired theoretical and empirical properties, including invariance under invertible linear transformations and numerical stability, that distinguishes it from previous metrics. Our experiments verify that VCI is indicative of the variability collapse and the transferability of pretrained neural networks.

The last decade has witnessed a boom of deep learning research and applications achieving state-of-the-art results in various domains. However, most advances have been established empirically, and their theoretical analysis remains lacking. One major issue is that our current interpretation of neural networks (NNs) as function approximators is too generic to support in-depth analysis. In this paper, we remedy this by proposing an alternative interpretation that identifies NNs as chain graphs (CGs) and feed-forward as an approximate inference procedure. The CG interpretation specifies the nature of each NN component within the rich theoretical framework of probabilistic graphical models, while at the same time remains general enough to cover real-world NNs with arbitrary depth, multi-branching and varied activations, as well as common structures including convolution / recurrent layers, residual block and dropout. We demonstrate with concrete examples that the CG interpretation can provide novel theoretical support and insights for various NN techniques, as well as derive new deep learning approaches such as the concept of partially collapsed feed-forward inference. It is thus a promising framework that deepens our understanding of neural networks and provides a coherent theoretical formulation for future deep learning research.

The weight initialization and the activation function of deep neural networks have a crucial impact on the performance of the training procedure. An inappropriate selection can lead to the loss of information of the input during forward propagation and the exponential vanishing/exploding of gradients during back-propagation. Understanding the theoretical properties of untrained random networks is key to identifying which deep networks may be trained successfully as recently demonstrated by Samuel et al (2017) who showed that for deep feedforward neural networks only a specific choice of hyperparameters known as the `Edge of Chaos' can lead to good performance. While the work by Samuel et al (2017) discuss trainability issues, we focus here on training acceleration and overall performance. We give a comprehensive theoretical analysis of the Edge of Chaos and show that we can indeed tune the initialization parameters and the activation function in order to accelerate the training and improve the performance.

Graph Neural Networks (GNNs) have already been widely applied in various graph mining tasks. However, they suffer from the shallow architecture issue, which is the key impediment that hinders the model performance improvement. Although several relevant approaches have been proposed, none of the existing studies provides an in-depth understanding of the root causes of performance degradation in deep GNNs. In this paper, we conduct the first systematic experimental evaluation to present the fundamental limitations of shallow architectures. Based on the experimental results, we answer the following two essential questions: (1) what actually leads to the compromised performance of deep GNNs; (2) when we need and how to build deep GNNs. The answers to the above questions provide empirical insights and guidelines for researchers to design deep and well-performed GNNs. To show the effectiveness of our proposed guidelines, we present Deep Graph Multi-Layer Perceptron (DGMLP), a powerful approach (a paradigm in its own right) that helps guide deep GNN designs. Experimental results demonstrate three advantages of DGMLP: 1) high accuracy -- it achieves state-of-the-art node classification performance on various datasets; 2) high flexibility -- it can flexibly choose different propagation and transformation depths according to graph size and sparsity; 3) high scalability and efficiency -- it supports fast training on large-scale graphs. Our code is available in https://github.com/zwt233/DGMLP.

Interpretability of deep neural networks is a recently emerging area of machine learning research targeting a better understanding of how models perform feature selection and derive their classification decisions. This paper explores the interpretability of neural networks in the audio domain by using the previously proposed technique of layer-wise relevance propagation (LRP). We present a novel audio dataset of English spoken digits which we use for classification tasks on spoken digits and speaker's gender. We use LRP to identify relevant features for two neural network architectures that process either waveform or spectrogram representations of the data. Based on the relevance scores obtained from LRP, hypotheses about the neural networks' feature selection are derived and subsequently tested through systematic manipulations of the input data. The results confirm that the networks are highly reliant on features marked as relevant by LRP.

Deep neural networks (DNNs) are known to be vulnerable to adversarial attacks. A range of defense methods have been proposed to train adversarially robust DNNs, among which adversarial training has demonstrated promising results. However, despite preliminary understandings developed for adversarial training, it is still not clear, from the architectural perspective, what configurations can lead to more robust DNNs. In this paper, we address this gap via a comprehensive investigation on the impact of network width and depth on the robustness of adversarially trained DNNs. Specifically, we make the following key observations: 1) more parameters (higher model capacity) does not necessarily help adversarial robustness; 2) reducing capacity at the last stage (the last group of blocks) of the network can actually improve adversarial robustness; and 3) under the same parameter budget, there exists an optimal architectural configuration for adversarial robustness. We also provide a theoretical analysis explaning why such network configuration can help robustness. These architectural insights can help design adversarially robust DNNs. Code is available at https://github.com/HanxunH/RobustWRN.

In solving partial differential equations (PDEs), Fourier Neural Operators (FNOs) have exhibited notable effectiveness compared to Convolutional Neural Networks (CNNs). This paper presents clear empirical evidence through spectral analysis to elucidate the superiority of FNO over CNNs: FNO is significantly more capable of learning low-frequencies. This empirical evidence also unveils FNO's distinct low-frequency bias, which limits FNO's effectiveness in learning high-frequency information from PDE data. To tackle this challenge, we introduce SpecBoost, an ensemble learning framework that employs multiple FNOs to better capture high-frequency information. Specifically, a secondary FNO is utilized to learn the overlooked high-frequency information from the prediction residual of the initial FNO. Experiments demonstrate that SpecBoost noticeably enhances FNO's prediction accuracy on diverse PDE applications, achieving an up to 71% improvement.

Memory-based neural networks model temporal data by leveraging an ability to remember information for long periods. It is unclear, however, whether they also have an ability to perform complex relational reasoning with the information they remember. Here, we first confirm our intuitions that standard memory architectures may struggle at tasks that heavily involve an understanding of the ways in which entities are connected -- i.e., tasks involving relational reasoning. We then improve upon these deficits by using a new memory module -- a Relational Memory Core (RMC) -- which employs multi-head dot product attention to allow memories to interact. Finally, we test the RMC on a suite of tasks that may profit from more capable relational reasoning across sequential information, and show large gains in RL domains (e.g. Mini PacMan), program evaluation, and language modeling, achieving state-of-the-art results on the WikiText-103, Project Gutenberg, and GigaWord datasets.

Deep learning's great success motivates many practitioners and students to learn about this exciting technology. However, it is often challenging for beginners to take their first step due to the complexity of understanding and applying deep learning. We present CNN Explainer, an interactive visualization tool designed for non-experts to learn and examine convolutional neural networks (CNNs), a foundational deep learning model architecture. Our tool addresses key challenges that novices face while learning about CNNs, which we identify from interviews with instructors and a survey with past students. CNN Explainer tightly integrates a model overview that summarizes a CNN's structure, and on-demand, dynamic visual explanation views that help users understand the underlying components of CNNs. Through smooth transitions across levels of abstraction, our tool enables users to inspect the interplay between low-level mathematical operations and high-level model structures. A qualitative user study shows that CNN Explainer helps users more easily understand the inner workings of CNNs, and is engaging and enjoyable to use. We also derive design lessons from our study. Developed using modern web technologies, CNN Explainer runs locally in users' web browsers without the need for installation or specialized hardware, broadening the public's education access to modern deep learning techniques.

Interpreting the inner function of neural networks is crucial for the trustworthy development and deployment of these black-box models. Prior interpretability methods focus on correlation-based measures to attribute model decisions to individual examples. However, these measures are susceptible to noise and spurious correlations encoded in the model during the training phase (e.g., biased inputs, model overfitting, or misspecification). Moreover, this process has proven to result in noisy and unstable attributions that prevent any transparent understanding of the model's behavior. In this paper, we develop a robust interventional-based method grounded by causal analysis to capture cause-effect mechanisms in pre-trained neural networks and their relation to the prediction. Our novel approach relies on path interventions to infer the causal mechanisms within hidden layers and isolate relevant and necessary information (to model prediction), avoiding noisy ones. The result is task-specific causal explanatory graphs that can audit model behavior and express the actual causes underlying its performance. We apply our method to vision models trained on classification tasks. On image classification tasks, we provide extensive quantitative experiments to show that our approach can capture more stable and faithful explanations than standard attribution-based methods. Furthermore, the underlying causal graphs reveal the neural interactions in the model, making it a valuable tool in other applications (e.g., model repair).

Message Passing Neural Networks (MPNNs) are instances of Graph Neural Networks that leverage the graph to send messages over the edges. This inductive bias leads to a phenomenon known as over-squashing, where a node feature is insensitive to information contained at distant nodes. Despite recent methods introduced to mitigate this issue, an understanding of the causes for over-squashing and of possible solutions are lacking. In this theoretical work, we prove that: (i) Neural network width can mitigate over-squashing, but at the cost of making the whole network more sensitive; (ii) Conversely, depth cannot help mitigate over-squashing: increasing the number of layers leads to over-squashing being dominated by vanishing gradients; (iii) The graph topology plays the greatest role, since over-squashing occurs between nodes at high commute (access) time. Our analysis provides a unified framework to study different recent methods introduced to cope with over-squashing and serves as a justification for a class of methods that fall under graph rewiring.

Graph neural networks (GNNs) have shown great prowess in learning representations suitable for numerous graph-based machine learning tasks. When applied to semi-supervised node classification, GNNs are widely believed to work well due to the homophily assumption ("like attracts like"), and fail to generalize to heterophilous graphs where dissimilar nodes connect. Recent works design new architectures to overcome such heterophily-related limitations, citing poor baseline performance and new architecture improvements on a few heterophilous graph benchmark datasets as evidence for this notion. In our experiments, we empirically find that standard graph convolutional networks (GCNs) can actually achieve better performance than such carefully designed methods on some commonly used heterophilous graphs. This motivates us to reconsider whether homophily is truly necessary for good GNN performance. We find that this claim is not quite true, and in fact, GCNs can achieve strong performance on heterophilous graphs under certain conditions. Our work carefully characterizes these conditions, and provides supporting theoretical understanding and empirical observations. Finally, we examine existing heterophilous graphs benchmarks and reconcile how the GCN (under)performs on them based on this understanding.

Deep neural networks (DNNs) are now commonly used in many domains. However, they are vulnerable to adversarial attacks: carefully crafted perturbations on data inputs that can fool a model into making incorrect predictions. Despite significant research on developing DNN attack and defense techniques, people still lack an understanding of how such attacks penetrate a model's internals. We present Bluff, an interactive system for visualizing, characterizing, and deciphering adversarial attacks on vision-based neural networks. Bluff allows people to flexibly visualize and compare the activation pathways for benign and attacked images, revealing mechanisms that adversarial attacks employ to inflict harm on a model. Bluff is open-sourced and runs in modern web browsers.

The learnability of different neural architectures can be characterized directly by computable measures of data complexity. In this paper, we reframe the problem of architecture selection as understanding how data determines the most expressive and generalizable architectures suited to that data, beyond inductive bias. After suggesting algebraic topology as a measure for data complexity, we show that the power of a network to express the topological complexity of a dataset in its decision region is a strictly limiting factor in its ability to generalize. We then provide the first empirical characterization of the topological capacity of neural networks. Our empirical analysis shows that at every level of dataset complexity, neural networks exhibit topological phase transitions. This observation allowed us to connect existing theory to empirically driven conjectures on the choice of architectures for fully-connected neural networks.

Despite their great success, there is still no comprehensive theoretical understanding of learning with Deep Neural Networks (DNNs) or their inner organization. Previous work proposed to analyze DNNs in the Information Plane; i.e., the plane of the Mutual Information values that each layer preserves on the input and output variables. They suggested that the goal of the network is to optimize the Information Bottleneck (IB) tradeoff between compression and prediction, successively, for each layer. In this work we follow up on this idea and demonstrate the effectiveness of the Information-Plane visualization of DNNs. Our main results are: (i) most of the training epochs in standard DL are spent on {\emph compression} of the input to efficient representation and not on fitting the training labels. (ii) The representation compression phase begins when the training errors becomes small and the Stochastic Gradient Decent (SGD) epochs change from a fast drift to smaller training error into a stochastic relaxation, or random diffusion, constrained by the training error value. (iii) The converged layers lie on or very close to the Information Bottleneck (IB) theoretical bound, and the maps from the input to any hidden layer and from this hidden layer to the output satisfy the IB self-consistent equations. This generalization through noise mechanism is unique to Deep Neural Networks and absent in one layer networks. (iv) The training time is dramatically reduced when adding more hidden layers. Thus the main advantage of the hidden layers is computational. This can be explained by the reduced relaxation time, as this it scales super-linearly (exponentially for simple diffusion) with the information compression from the previous layer.

Dialogue act recognition is an important part of natural language understanding. We investigate the way dialogue act corpora are annotated and the learning approaches used so far. We find that the dialogue act is context-sensitive within the conversation for most of the classes. Nevertheless, previous models of dialogue act classification work on the utterance-level and only very few consider context. We propose a novel context-based learning method to classify dialogue acts using a character-level language model utterance representation, and we notice significant improvement. We evaluate this method on the Switchboard Dialogue Act corpus, and our results show that the consideration of the preceding utterances as a context of the current utterance improves dialogue act detection.

Recurrent neural networks (RNNs) are widely used throughout neuroscience as models of local neural activity. Many properties of single RNNs are well characterized theoretically, but experimental neuroscience has moved in the direction of studying multiple interacting areas, and RNN theory needs to be likewise extended. We take a constructive approach towards this problem, leveraging tools from nonlinear control theory and machine learning to characterize when combinations of stable RNNs will themselves be stable. Importantly, we derive conditions which allow for massive feedback connections between interacting RNNs. We parameterize these conditions for easy optimization using gradient-based techniques, and show that stability-constrained "networks of networks" can perform well on challenging sequential-processing benchmark tasks. Altogether, our results provide a principled approach towards understanding distributed, modular function in the brain.

Neural networks have proven to be a highly effective tool for solving complex problems in many areas of life. Recently, their importance and practical usability have further been reinforced with the advent of deep learning. One of the important conditions for the success of neural networks is the choice of an appropriate activation function introducing non-linearity into the model. Many types of these functions have been proposed in the literature in the past, but there is no single comprehensive source containing their exhaustive overview. The absence of this overview, even in our experience, leads to redundancy and the unintentional rediscovery of already existing activation functions. To bridge this gap, our paper presents an extensive survey involving 400 activation functions, which is several times larger in scale than previous surveys. Our comprehensive compilation also references these surveys; however, its main goal is to provide the most comprehensive overview and systematization of previously published activation functions with links to their original sources. The secondary aim is to update the current understanding of this family of functions.

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

The science of fractography revolves around the correlation between topographic characteristics of the fracture surface and the mechanisms and external conditions leading to their creation. While being a topic of investigation for centuries, it has remained mostly qualitative to date. A quantitative analysis of fracture surfaces is of prime interest for both the scientific community and the industrial sector, bearing the potential for improved understanding on the mechanisms controlling the fracture process and at the same time assessing the reliability of computational models currently being used for material design. With new advances in the field of image analysis, and specifically with machine learning tools becoming more accessible and reliable, it is now feasible to automate the process of extracting meaningful information from fracture surface images. Here, we propose a method of identifying and quantifying the relative appearance of intergranular and transgranular fracture events from scanning electron microscope images. The newly proposed method is based on a convolutional neural network algorithm for semantic segmentation. The proposed method is extensively tested and evaluated against two ceramic material systems (Al_2O_3,MgAl_2O_4) and shows high prediction accuracy, despite being trained on only one material system (MgAl_2O_4). While here attention is focused on brittle fracture characteristics, the method can be easily extended to account for other fracture morphologies, such as dimples, fatigue striations, etc.

Deep learning has revolutionized many machine learning tasks in recent years, ranging from image classification and video processing to speech recognition and natural language understanding. The data in these tasks are typically represented in the Euclidean space. However, there is an increasing number of applications where data are generated from non-Euclidean domains and are represented as graphs with complex relationships and interdependency between objects. The complexity of graph data has imposed significant challenges on existing machine learning algorithms. Recently, many studies on extending deep learning approaches for graph data have emerged. In this survey, we provide a comprehensive overview of graph neural networks (GNNs) in data mining and machine learning fields. We propose a new taxonomy to divide the state-of-the-art graph neural networks into four categories, namely recurrent graph neural networks, convolutional graph neural networks, graph autoencoders, and spatial-temporal graph neural networks. We further discuss the applications of graph neural networks across various domains and summarize the open source codes, benchmark data sets, and model evaluation of graph neural networks. Finally, we propose potential research directions in this rapidly growing field.

Large Lanugage Models (LLMs) are gaining increasing popularity in a variety of use cases, from language understanding and writing to assistance in application development. One of the most important aspects for optimal funcionality of LLMs is embedding layers. Word embeddings are distributed representations of words in a continuous vector space. In the context of LLMs, words or tokens from the input text are transformed into high-dimensional vectors using unique algorithms specific to the model. Our research examines the embedding algorithms from leading companies in the industry, such as OpenAI, Google's PaLM, and BERT. Using medical data, we have analyzed similarity scores of each embedding layer, observing differences in performance among each algorithm. To enhance each model and provide an additional encoding layer, we also implemented Siamese Neural Networks. After observing changes in performance with the addition of the model, we measured the carbon footage per epoch of training. The carbon footprint associated with large language models (LLMs) is a significant concern, and should be taken into consideration when selecting algorithms for a variety of use cases. Overall, our research compared the accuracy different, leading embedding algorithms and their carbon footage, allowing for a holistic review of each embedding algorithm.

Relational pooling is a framework for building more expressive and permutation-invariant graph neural networks. However, there is limited understanding of the exact enhancement in the expressivity of RP and its connection with the Weisfeiler Lehman hierarchy. Starting from RP, we propose to explicitly assign labels to nodes as additional features to improve expressive power of message passing neural networks. The method is then extended to higher dimensional WL, leading to a novel k,l-WL algorithm, a more general framework than k-WL. Theoretically, we analyze the expressivity of k,l-WL with respect to k and l and unifies it with a great number of subgraph GNNs. Complexity reduction methods are also systematically discussed to build powerful and practical k,l-GNN instances. We theoretically and experimentally prove that our method is universally compatible and capable of improving the expressivity of any base GNN model. Our k,l-GNNs achieve superior performance on many synthetic and real-world datasets, which verifies the effectiveness of our framework.

A molecular and cellular understanding of how SARS-CoV-2 variably infects and causes severe COVID-19 remains a bottleneck in developing interventions to end the pandemic. We sought to use deep learning to study the biology of SARS-CoV-2 infection and COVID-19 severity by identifying transcriptomic patterns and cell types associated with SARS-CoV-2 infection and COVID-19 severity. To do this, we developed a new approach to generating self-supervised edge features. We propose a model that builds on Graph Attention Networks (GAT), creates edge features using self-supervised learning, and ingests these edge features via a Set Transformer. This model achieves significant improvements in predicting the disease state of individual cells, given their transcriptome. We apply our model to single-cell RNA sequencing datasets of SARS-CoV-2 infected lung organoids and bronchoalveolar lavage fluid samples of patients with COVID-19, achieving state-of-the-art performance on both datasets with our model. We then borrow from the field of explainable AI (XAI) to identify the features (genes) and cell types that discriminate bystander vs. infected cells across time and moderate vs. severe COVID-19 disease. To the best of our knowledge, this represents the first application of deep learning to identifying the molecular and cellular determinants of SARS-CoV-2 infection and COVID-19 severity using single-cell omics data.

Graph Neural Networks (GNNs) are neural models that leverage the dependency structure in graphical data via message passing among the graph nodes. GNNs have emerged as pivotal architectures in analyzing graph-structured data, and their expansive application in sensitive domains requires a comprehensive understanding of their decision-making processes -- necessitating a framework for GNN explainability. An explanation function for GNNs takes a pre-trained GNN along with a graph as input, to produce a `sufficient statistic' subgraph with respect to the graph label. A main challenge in studying GNN explainability is to provide fidelity measures that evaluate the performance of these explanation functions. This paper studies this foundational challenge, spotlighting the inherent limitations of prevailing fidelity metrics, including Fid_+, Fid_-, and Fid_Delta. Specifically, a formal, information-theoretic definition of explainability is introduced and it is shown that existing metrics often fail to align with this definition across various statistical scenarios. The reason is due to potential distribution shifts when subgraphs are removed in computing these fidelity measures. Subsequently, a robust class of fidelity measures are introduced, and it is shown analytically that they are resilient to distribution shift issues and are applicable in a wide range of scenarios. Extensive empirical analysis on both synthetic and real datasets are provided to illustrate that the proposed metrics are more coherent with gold standard metrics. The source code is available at https://trustai4s-lab.github.io/fidelity.

Faint tidal features around galaxies record their merger and interaction histories over cosmic time. Due to their low surface brightnesses and complex morphologies, existing automated methods struggle to detect such features and most work to date has heavily relied on visual inspection. This presents a major obstacle to quantitative study of tidal debris features in large statistical samples, and hence the ability to be able to use these features to advance understanding of the galaxy population as a whole. This paper uses convolutional neural networks (CNNs) with dropout and augmentation to identify galaxies in the CFHTLS-Wide Survey that have faint tidal features. Evaluating the performance of the CNNs against previously-published expert visual classifications, we find that our method achieves high (76%) completeness and low (20%) contamination, and also performs considerably better than other automated methods recently applied in the literature. We argue that CNNs offer a promising approach to effective automatic identification of low surface brightness tidal debris features in and around galaxies. When applied to forthcoming deep wide-field imaging surveys (e.g. LSST, Euclid), CNNs have the potential to provide a several order-of-magnitude increase in the sample size of morphologically-perturbed galaxies and thereby facilitate a much-anticipated revolution in terms of quantitative low surface brightness science.

Deep neural networks are very successful on many vision tasks, but hard to interpret due to their black box nature. To overcome this, various post-hoc attribution methods have been proposed to identify image regions most influential to the models' decisions. Evaluating such methods is challenging since no ground truth attributions exist. We thus propose three novel evaluation schemes to more reliably measure the faithfulness of those methods, to make comparisons between them more fair, and to make visual inspection more systematic. To address faithfulness, we propose a novel evaluation setting (DiFull) in which we carefully control which parts of the input can influence the output in order to distinguish possible from impossible attributions. To address fairness, we note that different methods are applied at different layers, which skews any comparison, and so evaluate all methods on the same layers (ML-Att) and discuss how this impacts their performance on quantitative metrics. For more systematic visualizations, we propose a scheme (AggAtt) to qualitatively evaluate the methods on complete datasets. We use these evaluation schemes to study strengths and shortcomings of some widely used attribution methods. Finally, we propose a post-processing smoothing step that significantly improves the performance of some attribution methods, and discuss its applicability.

Deep neural networks are very successful on many vision tasks, but hard to interpret due to their black box nature. To overcome this, various post-hoc attribution methods have been proposed to identify image regions most influential to the models' decisions. Evaluating such methods is challenging since no ground truth attributions exist. We thus propose three novel evaluation schemes to more reliably measure the faithfulness of those methods, to make comparisons between them more fair, and to make visual inspection more systematic. To address faithfulness, we propose a novel evaluation setting (DiFull) in which we carefully control which parts of the input can influence the output in order to distinguish possible from impossible attributions. To address fairness, we note that different methods are applied at different layers, which skews any comparison, and so evaluate all methods on the same layers (ML-Att) and discuss how this impacts their performance on quantitative metrics. For more systematic visualizations, we propose a scheme (AggAtt) to qualitatively evaluate the methods on complete datasets. We use these evaluation schemes to study strengths and shortcomings of some widely used attribution methods over a wide range of models. Finally, we propose a post-processing smoothing step that significantly improves the performance of some attribution methods, and discuss its applicability.

Neural networks are capable of translating between languages -- in some cases even between two languages where there is little or no access to parallel translations, in what is known as Unsupervised Machine Translation (UMT). Given this progress, it is intriguing to ask whether machine learning tools can ultimately enable understanding animal communication, particularly that of highly intelligent animals. We propose a theoretical framework for analyzing UMT when no parallel translations are available and when it cannot be assumed that the source and target corpora address related subject domains or posses similar linguistic structure. We exemplify this theory with two stylized models of language, for which our framework provides bounds on necessary sample complexity; the bounds are formally proven and experimentally verified on synthetic data. These bounds show that the error rates are inversely related to the language complexity and amount of common ground. This suggests that unsupervised translation of animal communication may be feasible if the communication system is sufficiently complex.

Training deep neural networks (DNNs) is becoming increasingly more resource- and energy-intensive every year. Unfortunately, existing works primarily focus on optimizing DNN training for faster completion, often without considering the impact on energy efficiency. In this paper, we observe that common practices to improve training performance can often lead to inefficient energy usage. More importantly, we demonstrate that there is a tradeoff between energy consumption and performance optimization. To this end, we propose Zeus, an optimization framework to navigate this tradeoff by automatically finding optimal job- and GPU-level configurations for recurring DNN training jobs. Zeus uses an online exploration-exploitation approach in conjunction with just-in-time energy profiling, averting the need for expensive offline measurements, while adapting to data drifts over time. Our evaluation shows that Zeus can improve the energy efficiency of DNN training by 15.3%-75.8% for diverse workloads.

Training recurrent neural networks (RNNs) is a high-dimensional process that requires updating numerous parameters. Therefore, it is often difficult to pinpoint the underlying learning mechanisms. To address this challenge, we propose to gain mechanistic insights into the phenomenon of abrupt learning by studying RNNs trained to perform diverse short-term memory tasks. In these tasks, RNN training begins with an initial search phase. Following a long period of plateau in accuracy, the values of the loss function suddenly drop, indicating abrupt learning. Analyzing the neural computation performed by these RNNs reveals geometric restructuring (GR) in their phase spaces prior to the drop. To promote these GR events, we introduce a temporal consistency regularization that accelerates (bioplausible) training, facilitates attractor formation, and enables efficient learning in strongly connected networks. Our findings offer testable predictions for neuroscientists and emphasize the need for goal-agnostic secondary mechanisms to facilitate learning in biological and artificial networks.

Black-box deep neural networks excel in text classification, yet their application in high-stakes domains is hindered by their lack of interpretability. To address this, we propose Text Bottleneck Models (TBM), an intrinsically interpretable text classification framework that offers both global and local explanations. Rather than directly predicting the output label, TBM predicts categorical values for a sparse set of salient concepts and uses a linear layer over those concept values to produce the final prediction. These concepts can be automatically discovered and measured by a Large Language Model (LLM) without the need for human curation. Experiments on 12 diverse text understanding datasets demonstrate that TBM can rival the performance of black-box baselines such as few-shot GPT-4 and finetuned DeBERTa while falling short against finetuned GPT-3.5. Comprehensive human evaluation validates that TBM can generate high-quality concepts relevant to the task, and the concept measurement aligns well with human judgments, suggesting that the predictions made by TBMs are interpretable. Overall, our findings suggest that TBM is a promising new framework that enhances interpretability with minimal performance tradeoffs.

Understanding how overparameterized neural networks generalize despite perfect interpolation of noisy training data is a fundamental question. Mallinar et. al. 2022 noted that neural networks seem to often exhibit ``tempered overfitting'', wherein the population risk does not converge to the Bayes optimal error, but neither does it approach infinity, yielding non-trivial generalization. However, this has not been studied rigorously. We provide the first rigorous analysis of the overfitting behavior of regression with minimum norm (ell_2 of weights), focusing on univariate two-layer ReLU networks. We show overfitting is tempered (with high probability) when measured with respect to the L_1 loss, but also show that the situation is more complex than suggested by Mallinar et. al., and overfitting is catastrophic with respect to the L_2 loss, or when taking an expectation over the training set.

Rule learning is critical to improving knowledge graph (KG) reasoning due to their ability to provide logical and interpretable explanations. Recently, Graph Neural Networks (GNNs) with tail entity scoring achieve the state-of-the-art performance on KG reasoning. However, the theoretical understandings for these GNNs are either lacking or focusing on single-relational graphs, leaving what the kind of rules these GNNs can learn an open problem. We propose to fill the above gap in this paper. Specifically, GNNs with tail entity scoring are unified into a common framework. Then, we analyze their expressivity by formally describing the rule structures they can learn and theoretically demonstrating their superiority. These results further inspire us to propose a novel labeling strategy to learn more rules in KG reasoning. Experimental results are consistent with our theoretical findings and verify the effectiveness of our proposed method. The code is publicly available at https://github.com/LARS-research/Rule-learning-expressivity.

Message passing graph neural networks (GNNs) are a popular learning architectures for graph-structured data. However, one problem GNNs experience is oversquashing, where a GNN has difficulty sending information between distant nodes. Understanding and mitigating oversquashing has recently received significant attention from the research community. In this paper, we continue this line of work by analyzing oversquashing through the lens of the effective resistance between nodes in the input graph. Effective resistance intuitively captures the ``strength'' of connection between two nodes by paths in the graph, and has a rich literature spanning many areas of graph theory. We propose to use total effective resistance as a bound of the total amount of oversquashing in a graph and provide theoretical justification for its use. We further develop an algorithm to identify edges to be added to an input graph to minimize the total effective resistance, thereby alleviating oversquashing. We provide empirical evidence of the effectiveness of our total effective resistance based rewiring strategies for improving the performance of GNNs.

Understanding the properties of neural networks trained via stochastic gradient descent (SGD) is at the heart of the theory of deep learning. In this work, we take a mean-field view, and consider a two-layer ReLU network trained via SGD for a univariate regularized regression problem. Our main result is that SGD is biased towards a simple solution: at convergence, the ReLU network implements a piecewise linear map of the inputs, and the number of "knot" points - i.e., points where the tangent of the ReLU network estimator changes - between two consecutive training inputs is at most three. In particular, as the number of neurons of the network grows, the SGD dynamics is captured by the solution of a gradient flow and, at convergence, the distribution of the weights approaches the unique minimizer of a related free energy, which has a Gibbs form. Our key technical contribution consists in the analysis of the estimator resulting from this minimizer: we show that its second derivative vanishes everywhere, except at some specific locations which represent the "knot" points. We also provide empirical evidence that knots at locations distinct from the data points might occur, as predicted by our theory.

Catastrophic forgetting in neural networks is a significant problem for continual learning. A majority of the current methods replay previous data during training, which violates the constraints of an ideal continual learning system. Additionally, current approaches that deal with forgetting ignore the problem of catastrophic remembering, i.e. the worsening ability to discriminate between data from different tasks. In our work, we introduce Relevance Mapping Networks (RMNs) which are inspired by the Optimal Overlap Hypothesis. The mappings reflects the relevance of the weights for the task at hand by assigning large weights to essential parameters. We show that RMNs learn an optimized representational overlap that overcomes the twin problem of catastrophic forgetting and remembering. Our approach achieves state-of-the-art performance across all common continual learning datasets, even significantly outperforming data replay methods while not violating the constraints for an ideal continual learning system. Moreover, RMNs retain the ability to detect data from new tasks in an unsupervised manner, thus proving their resilience against catastrophic remembering.

Variational approaches based on neural networks are showing promise for estimating mutual information (MI) between high dimensional variables. However, they can be difficult to use in practice due to poorly understood bias/variance tradeoffs. We theoretically show that, under some conditions, estimators such as MINE exhibit variance that could grow exponentially with the true amount of underlying MI. We also empirically demonstrate that existing estimators fail to satisfy basic self-consistency properties of MI, such as data processing and additivity under independence. Based on a unified perspective of variational approaches, we develop a new estimator that focuses on variance reduction. Empirical results on standard benchmark tasks demonstrate that our proposed estimator exhibits improved bias-variance trade-offs on standard benchmark tasks.

The performance of neural networks scales with both their size and the amount of data they have been trained on. This is shown in both language and image generation. However, this requires scaling-friendly network architectures as well as large-scale datasets. Even though scaling-friendly architectures like transformers have emerged for 3D vision tasks, the GPT-moment of 3D vision remains distant due to the lack of training data. In this paper, we introduce ARKit LabelMaker, the first large-scale, real-world 3D dataset with dense semantic annotations. Specifically, we complement ARKitScenes dataset with dense semantic annotations that are automatically generated at scale. To this end, we extend LabelMaker, a recent automatic annotation pipeline, to serve the needs of large-scale pre-training. This involves extending the pipeline with cutting-edge segmentation models as well as making it robust to the challenges of large-scale processing. Further, we push forward the state-of-the-art performance on ScanNet and ScanNet200 dataset with prevalent 3D semantic segmentation models, demonstrating the efficacy of our generated dataset.

Neural networks are powerful and flexible models that work well for many difficult learning tasks in image, speech and natural language understanding. Despite their success, neural networks are still hard to design. In this paper, we use a recurrent network to generate the model descriptions of neural networks and train this RNN with reinforcement learning to maximize the expected accuracy of the generated architectures on a validation set. On the CIFAR-10 dataset, our method, starting from scratch, can design a novel network architecture that rivals the best human-invented architecture in terms of test set accuracy. Our CIFAR-10 model achieves a test error rate of 3.65, which is 0.09 percent better and 1.05x faster than the previous state-of-the-art model that used a similar architectural scheme. On the Penn Treebank dataset, our model can compose a novel recurrent cell that outperforms the widely-used LSTM cell, and other state-of-the-art baselines. Our cell achieves a test set perplexity of 62.4 on the Penn Treebank, which is 3.6 perplexity better than the previous state-of-the-art model. The cell can also be transferred to the character language modeling task on PTB and achieves a state-of-the-art perplexity of 1.214.

Programming languages possess rich semantic information such as data flow that is represented by graphs and not available from the surface form of source code. Recent code language models have scaled to billions of parameters, but model source code solely as text tokens while ignoring any other structural information. Conversely, models that do encode structural information of code make modifications to the Transformer architecture, limiting their scale and compatibility with pretrained LLMs. In this work, we take the best of both worlds with GALLa - Graph Aligned Large Language Model. GALLa utilizes graph neural networks and cross-modal alignment technologies to inject the structural information of code into LLMs as an auxiliary task during finetuning. This framework is both model-agnostic and task-agnostic, as it can be applied to any code LLM for any code downstream task, and requires the structural graph data only at training time from a corpus unrelated to the finetuning data, while incurring no cost at inference time over the baseline LLM. Experiments on five code tasks with four different baseline LLMs ranging in size from 350M to 8B validate the effectiveness of GALLa, demonstrating consistent improvement over the baseline, even for powerful models such as LLaMA3.

Recent works have shown that deep neural networks are vulnerable to adversarial examples that find samples close to the original image but can make the model misclassify. Even with access only to the model's output, an attacker can employ black-box attacks to generate such adversarial examples. In this work, we propose a simple and lightweight defense against black-box attacks by adding random noise to hidden features at intermediate layers of the model at inference time. Our theoretical analysis confirms that this method effectively enhances the model's resilience against both score-based and decision-based black-box attacks. Importantly, our defense does not necessitate adversarial training and has minimal impact on accuracy, rendering it applicable to any pre-trained model. Our analysis also reveals the significance of selectively adding noise to different parts of the model based on the gradient of the adversarial objective function, which can be varied during the attack. We demonstrate the robustness of our defense against multiple black-box attacks through extensive empirical experiments involving diverse models with various architectures.

Spoken Language Understanding (SLU) aims to extract the semantics frame of user queries, which is a core component in a task-oriented dialog system. With the burst of deep neural networks and the evolution of pre-trained language models, the research of SLU has obtained significant breakthroughs. However, there remains a lack of a comprehensive survey summarizing existing approaches and recent trends, which motivated the work presented in this article. In this paper, we survey recent advances and new frontiers in SLU. Specifically, we give a thorough review of this research field, covering different aspects including (1) new taxonomy: we provide a new perspective for SLU filed, including single model vs. joint model, implicit joint modeling vs. explicit joint modeling in joint model, non pre-trained paradigm vs. pre-trained paradigm;(2) new frontiers: some emerging areas in complex SLU as well as the corresponding challenges; (3) abundant open-source resources: to help the community, we have collected, organized the related papers, baseline projects and leaderboard on a public website where SLU researchers could directly access to the recent progress. We hope that this survey can shed a light on future research in SLU field.

It is not fully understood why adversarial examples can deceive neural networks and transfer between different networks. To elucidate this, several studies have hypothesized that adversarial perturbations, while appearing as noises, contain class features. This is supported by empirical evidence showing that networks trained on mislabeled adversarial examples can still generalize well to correctly labeled test samples. However, a theoretical understanding of how perturbations include class features and contribute to generalization is limited. In this study, we provide a theoretical framework for understanding learning from perturbations using a one-hidden-layer network trained on mutually orthogonal samples. Our results highlight that various adversarial perturbations, even perturbations of a few pixels, contain sufficient class features for generalization. Moreover, we reveal that the decision boundary when learning from perturbations matches that from standard samples except for specific regions under mild conditions. The code is available at https://github.com/s-kumano/learning-from-adversarial-perturbations.

Label smoothing regularization (LSR) has a great success in training deep neural networks by stochastic algorithms such as stochastic gradient descent and its variants. However, the theoretical understanding of its power from the view of optimization is still rare. This study opens the door to a deep understanding of LSR by initiating the analysis. In this paper, we analyze the convergence behaviors of stochastic gradient descent with label smoothing regularization for solving non-convex problems and show that an appropriate LSR can help to speed up the convergence by reducing the variance. More interestingly, we proposed a simple yet effective strategy, namely Two-Stage LAbel smoothing algorithm (TSLA), that uses LSR in the early training epochs and drops it off in the later training epochs. We observe from the improved convergence result of TSLA that it benefits from LSR in the first stage and essentially converges faster in the second stage. To the best of our knowledge, this is the first work for understanding the power of LSR via establishing convergence complexity of stochastic methods with LSR in non-convex optimization. We empirically demonstrate the effectiveness of the proposed method in comparison with baselines on training ResNet models over benchmark data sets.

Vision and vision-language applications of neural networks, such as image classification and captioning, rely on large-scale annotated datasets that require non-trivial data-collecting processes. This time-consuming endeavor hinders the emergence of large-scale datasets, limiting researchers and practitioners to a small number of choices. Therefore, we seek more efficient ways to collect and annotate images. Previous initiatives have gathered captions from HTML alt-texts and crawled social media postings, but these data sources suffer from noise, sparsity, or subjectivity. For this reason, we turn to commercial shopping websites whose data meet three criteria: cleanliness, informativeness, and fluency. We introduce the Let's Go Shopping (LGS) dataset, a large-scale public dataset with 15 million image-caption pairs from publicly available e-commerce websites. When compared with existing general-domain datasets, the LGS images focus on the foreground object and have less complex backgrounds. Our experiments on LGS show that the classifiers trained on existing benchmark datasets do not readily generalize to e-commerce data, while specific self-supervised visual feature extractors can better generalize. Furthermore, LGS's high-quality e-commerce-focused images and bimodal nature make it advantageous for vision-language bi-modal tasks: LGS enables image-captioning models to generate richer captions and helps text-to-image generation models achieve e-commerce style transfer.

Which transformer scaling regimes are able to perfectly solve different classes of algorithmic problems? While tremendous empirical advances have been attained by transformer-based neural networks, a theoretical understanding of their algorithmic reasoning capabilities in realistic parameter regimes is lacking. We investigate this question in terms of the network's depth, width, and number of extra tokens for algorithm execution. Our novel representational hierarchy separates 9 algorithmic reasoning problems into classes solvable by transformers in different realistic parameter scaling regimes. We prove that logarithmic depth is necessary and sufficient for tasks like graph connectivity, while single-layer transformers with small embedding dimensions can solve contextual retrieval tasks. We also support our theoretical analysis with ample empirical evidence using the GraphQA benchmark. These results show that transformers excel at many graph reasoning tasks, even outperforming specialized graph neural networks.

Large language models (LLMs) are rapidly increasing in size, with the number of parameters becoming a key factor in the success of many commercial models, such as ChatGPT, Claude, and Bard. Even the recently released publicly accessible models for commercial usage, such as Falcon and Llama2, come equipped with billions of parameters. This significant increase in the number of parameters makes deployment and operation very costly. The remarkable progress in the field of quantization for large neural networks in general and LLMs in particular, has made these models more accessible by enabling them to be deployed on consumer-grade GPUs. Quantized models generally demonstrate comparable performance levels to their unquantized base counterparts. Nonetheless, there exists a notable gap in our comprehensive understanding of how these quantized models respond to hyperparameters, such as temperature, max new tokens, and topk, particularly for next word prediction. The present analysis reveals that nf4 and fp4 are equally proficient 4-bit quantization techniques, characterized by similar attributes such as inference speed, memory consumption, and the quality of generated content. the study identifies nf4 as displaying greater resilience to temperature variations in the case of the llama2 series of models at lower temperature, while fp4 and fp4-dq proves to be a more suitable choice for falcon series of models. It is noteworthy that, in general, 4-bit quantized models of varying sizes exhibit higher sensitivity to temperature in the range of 0.5 to 0.8, unlike their unquantized counterparts. Additionally, int8 quantization is associated with significantly slower inference speeds, whereas unquantized bfloat16 models consistently yield the fastest inference speeds across models of all sizes.

Quantum machine learning models have shown successful generalization performance even when trained with few data. In this work, through systematic randomization experiments, we show that traditional approaches to understanding generalization fail to explain the behavior of such quantum models. Our experiments reveal that state-of-the-art quantum neural networks accurately fit random states and random labeling of training data. This ability to memorize random data defies current notions of small generalization error, problematizing approaches that build on complexity measures such as the VC dimension, the Rademacher complexity, and all their uniform relatives. We complement our empirical results with a theoretical construction showing that quantum neural networks can fit arbitrary labels to quantum states, hinting at their memorization ability. Our results do not preclude the possibility of good generalization with few training data but rather rule out any possible guarantees based only on the properties of the model family. These findings expose a fundamental challenge in the conventional understanding of generalization in quantum machine learning and highlight the need for a paradigm shift in the design of quantum models for machine learning tasks.

Recently, neural networks have shown impressive progress across diverse fields, with speech processing being no exception. However, recent breakthroughs in this area require extensive offline training using large datasets and tremendous computing resources. Unfortunately, these models struggle to retain their previously acquired knowledge when learning new tasks continually, and retraining from scratch is almost always impractical. In this paper, we investigate the problem of learning sequence-to-sequence models for spoken language understanding in a class-incremental learning (CIL) setting and we propose COCONUT, a CIL method that relies on the combination of experience replay and contrastive learning. Through a modified version of the standard supervised contrastive loss applied only to the rehearsal samples, COCONUT preserves the learned representations by pulling closer samples from the same class and pushing away the others. Moreover, we leverage a multimodal contrastive loss that helps the model learn more discriminative representations of the new data by aligning audio and text features. We also investigate different contrastive designs to combine the strengths of the contrastive loss with teacher-student architectures used for distillation. Experiments on two established SLU datasets reveal the effectiveness of our proposed approach and significant improvements over the baselines. We also show that COCONUT can be combined with methods that operate on the decoder side of the model, resulting in further metrics improvements.

Addressing the dual challenges of local redundancy and global dependencies in video understanding, this work innovatively adapts the Mamba to the video domain. The proposed VideoMamba overcomes the limitations of existing 3D convolution neural networks and video transformers. Its linear-complexity operator enables efficient long-term modeling, which is crucial for high-resolution long video understanding. Extensive evaluations reveal VideoMamba's four core abilities: (1) Scalability in the visual domain without extensive dataset pretraining, thanks to a novel self-distillation technique; (2) Sensitivity for recognizing short-term actions even with fine-grained motion differences; (3) Superiority in long-term video understanding, showcasing significant advancements over traditional feature-based models; and (4) Compatibility with other modalities, demonstrating robustness in multi-modal contexts. Through these distinct advantages, VideoMamba sets a new benchmark for video understanding, offering a scalable and efficient solution for comprehensive video understanding. All the code and models are available at https://github.com/OpenGVLab/VideoMamba.

Given a graph with textual attributes, we enable users to `chat with their graph': that is, to ask questions about the graph using a conversational interface. In response to a user's questions, our method provides textual replies and highlights the relevant parts of the graph. While existing works integrate large language models (LLMs) and graph neural networks (GNNs) in various ways, they mostly focus on either conventional graph tasks (such as node, edge, and graph classification), or on answering simple graph queries on small or synthetic graphs. In contrast, we develop a flexible question-answering framework targeting real-world textual graphs, applicable to multiple applications including scene graph understanding, common sense reasoning, and knowledge graph reasoning. Toward this goal, we first develop a Graph Question Answering (GraphQA) benchmark with data collected from different tasks. Then, we propose our G-Retriever method, introducing the first retrieval-augmented generation (RAG) approach for general textual graphs, which can be fine-tuned to enhance graph understanding via soft prompting. To resist hallucination and to allow for textual graphs that greatly exceed the LLM's context window size, G-Retriever performs RAG over a graph by formulating this task as a Prize-Collecting Steiner Tree optimization problem. Empirical evaluations show that our method outperforms baselines on textual graph tasks from multiple domains, scales well with larger graph sizes, and mitigates hallucination.~Our codes and datasets are available at: \url{https://github.com/XiaoxinHe/G-Retriever}

Generalizable Neural Radiance Fields (GNeRF) are one of the most promising real-world solutions for novel view synthesis, thanks to their cross-scene generalization capability and thus the possibility of instant rendering on new scenes. While adversarial robustness is essential for real-world applications, little study has been devoted to understanding its implication on GNeRF. We hypothesize that because GNeRF is implemented by conditioning on the source views from new scenes, which are often acquired from the Internet or third-party providers, there are potential new security concerns regarding its real-world applications. Meanwhile, existing understanding and solutions for neural networks' adversarial robustness may not be applicable to GNeRF, due to its 3D nature and uniquely diverse operations. To this end, we present NeRFool, which to the best of our knowledge is the first work that sets out to understand the adversarial robustness of GNeRF. Specifically, NeRFool unveils the vulnerability patterns and important insights regarding GNeRF's adversarial robustness. Built upon the above insights gained from NeRFool, we further develop NeRFool+, which integrates two techniques capable of effectively attacking GNeRF across a wide range of target views, and provide guidelines for defending against our proposed attacks. We believe that our NeRFool/NeRFool+ lays the initial foundation for future innovations in developing robust real-world GNeRF solutions. Our codes are available at: https://github.com/GATECH-EIC/NeRFool.

The phenomenon of model-wise double descent, where the test error peaks and then reduces as the model size increases, is an interesting topic that has attracted the attention of researchers due to the striking observed gap between theory and practice Belkin2018ReconcilingMM. Additionally, while double descent has been observed in various tasks and architectures, the peak of double descent can sometimes be noticeably absent or diminished, even without explicit regularization, such as weight decay and early stopping. In this paper, we investigate this intriguing phenomenon from the optimization perspective and propose a simple optimization-based explanation for why double descent sometimes occurs weakly or not at all. To the best of our knowledge, we are the first to demonstrate that many disparate factors contributing to model-wise double descent (initialization, normalization, batch size, learning rate, optimization algorithm) are unified from the viewpoint of optimization: model-wise double descent is observed if and only if the optimizer can find a sufficiently low-loss minimum. These factors directly affect the condition number of the optimization problem or the optimizer and thus affect the final minimum found by the optimizer, reducing or increasing the height of the double descent peak. We conduct a series of controlled experiments on random feature models and two-layer neural networks under various optimization settings, demonstrating this optimization-based unified view. Our results suggest the following implication: Double descent is unlikely to be a problem for real-world machine learning setups. Additionally, our results help explain the gap between weak double descent peaks in practice and strong peaks observable in carefully designed setups.

Despite their massive size, successful deep artificial neural networks can exhibit a remarkably small difference between training and test performance. Conventional wisdom attributes small generalization error either to properties of the model family, or to the regularization techniques used during training. Through extensive systematic experiments, we show how these traditional approaches fail to explain why large neural networks generalize well in practice. Specifically, our experiments establish that state-of-the-art convolutional networks for image classification trained with stochastic gradient methods easily fit a random labeling of the training data. This phenomenon is qualitatively unaffected by explicit regularization, and occurs even if we replace the true images by completely unstructured random noise. We corroborate these experimental findings with a theoretical construction showing that simple depth two neural networks already have perfect finite sample expressivity as soon as the number of parameters exceeds the number of data points as it usually does in practice. We interpret our experimental findings by comparison with traditional models.

Despite the remarkable success achieved by neural networks, particularly those represented by MLP and Transformer, we reveal that they exhibit potential flaws in the modeling and reasoning of periodicity, i.e., they tend to memorize the periodic data rather than genuinely understanding the underlying principles of periodicity. However, periodicity is a crucial trait in various forms of reasoning and generalization, underpinning predictability across natural and engineered systems through recurring patterns in observations. In this paper, we propose FAN, a novel network architecture based on Fourier Analysis, which empowers the ability to efficiently model and reason about periodic phenomena. By introducing Fourier Series, the periodicity is naturally integrated into the structure and computational processes of the neural network, thus achieving a more accurate expression and prediction of periodic patterns. As a promising substitute to multi-layer perceptron (MLP), FAN can seamlessly replace MLP in various models with fewer parameters and FLOPs. Through extensive experiments, we demonstrate the effectiveness of FAN in modeling and reasoning about periodic functions, and the superiority and generalizability of FAN across a range of real-world tasks, including symbolic formula representation, time series forecasting, and language modeling.

Open-vocabulary querying in 3D space is challenging but essential for scene understanding tasks such as object localization and segmentation. Language-embedded scene representations have made progress by incorporating language features into 3D spaces. However, their efficacy heavily depends on neural networks that are resource-intensive in training and rendering. Although recent 3D Gaussians offer efficient and high-quality novel view synthesis, directly embedding language features in them leads to prohibitive memory usage and decreased performance. In this work, we introduce Language Embedded 3D Gaussians, a novel scene representation for open-vocabulary query tasks. Instead of embedding high-dimensional raw semantic features on 3D Gaussians, we propose a dedicated quantization scheme that drastically alleviates the memory requirement, and a novel embedding procedure that achieves smoother yet high accuracy query, countering the multi-view feature inconsistencies and the high-frequency inductive bias in point-based representations. Our comprehensive experiments show that our representation achieves the best visual quality and language querying accuracy across current language-embedded representations, while maintaining real-time rendering frame rates on a single desktop GPU.

As robustness verification methods are becoming more precise, training certifiably robust neural networks is becoming ever more relevant. To this end, certified training methods compute and then optimize an upper bound on the worst-case loss over a robustness specification. Curiously, training methods based on the imprecise interval bound propagation (IBP) consistently outperform those leveraging more precise bounding methods. Still, we lack an understanding of the mechanisms making IBP so successful. In this work, we thoroughly investigate these mechanisms by leveraging a novel metric measuring the tightness of IBP bounds. We first show theoretically that, for deep linear models, tightness decreases with width and depth at initialization, but improves with IBP training, given sufficient network width. We, then, derive sufficient and necessary conditions on weight matrices for IBP bounds to become exact and demonstrate that these impose strong regularization, explaining the empirically observed trade-off between robustness and accuracy in certified training. Our extensive experimental evaluation validates our theoretical predictions for ReLU networks, including that wider networks improve performance, yielding state-of-the-art results. Interestingly, we observe that while all IBP-based training methods lead to high tightness, this is neither sufficient nor necessary to achieve high certifiable robustness. This hints at the existence of new training methods that do not induce the strong regularization required for tight IBP bounds, leading to improved robustness and standard accuracy.

The ability to learn new concepts sequentially is a major weakness for modern neural networks, which hinders their use in non-stationary environments. Their propensity to fit the current data distribution to the detriment of the past acquired knowledge leads to the catastrophic forgetting issue. In this work we tackle the problem of Spoken Language Understanding applied to a continual learning setting. We first define a class-incremental scenario for the SLURP dataset. Then, we propose three knowledge distillation (KD) approaches to mitigate forgetting for a sequence-to-sequence transformer model: the first KD method is applied to the encoder output (audio-KD), and the other two work on the decoder output, either directly on the token-level (tok-KD) or on the sequence-level (seq-KD) distributions. We show that the seq-KD substantially improves all the performance metrics, and its combination with the audio-KD further decreases the average WER and enhances the entity prediction metric.

Continual learning refers to a dynamical framework in which a model receives a stream of non-stationary data over time and must adapt to new data while preserving previously acquired knowledge. Unluckily, neural networks fail to meet these two desiderata, incurring the so-called catastrophic forgetting phenomenon. Whereas a vast array of strategies have been proposed to attenuate forgetting in the computer vision domain, for speech-related tasks, on the other hand, there is a dearth of works. In this paper, we consider the joint use of rehearsal and knowledge distillation (KD) approaches for spoken language understanding under a class-incremental learning scenario. We report on multiple KD combinations at different levels in the network, showing that combining feature-level and predictions-level KDs leads to the best results. Finally, we provide an ablation study on the effect of the size of the rehearsal memory that corroborates the efficacy of our approach for low-resource devices.

In fine art, especially painting, humans have mastered the skill to create unique visual experiences through composing a complex interplay between the content and style of an image. Thus far the algorithmic basis of this process is unknown and there exists no artificial system with similar capabilities. However, in other key areas of visual perception such as object and face recognition near-human performance was recently demonstrated by a class of biologically inspired vision models called Deep Neural Networks. Here we introduce an artificial system based on a Deep Neural Network that creates artistic images of high perceptual quality. The system uses neural representations to separate and recombine content and style of arbitrary images, providing a neural algorithm for the creation of artistic images. Moreover, in light of the striking similarities between performance-optimised artificial neural networks and biological vision, our work offers a path forward to an algorithmic understanding of how humans create and perceive artistic imagery.

Image representations, from SIFT and Bag of Visual Words to Convolutional Neural Networks (CNNs), are a crucial component of almost any image understanding system. Nevertheless, our understanding of them remains limited. In this paper we conduct a direct analysis of the visual information contained in representations by asking the following question: given an encoding of an image, to which extent is it possible to reconstruct the image itself? To answer this question we contribute a general framework to invert representations. We show that this method can invert representations such as HOG and SIFT more accurately than recent alternatives while being applicable to CNNs too. We then use this technique to study the inverse of recent state-of-the-art CNN image representations for the first time. Among our findings, we show that several layers in CNNs retain photographically accurate information about the image, with different degrees of geometric and photometric invariance.

Neural collapse (NC) is a phenomenon observed in classification tasks where top-layer representations collapse into their class means, which become equinorm, equiangular and aligned with the classifiers. These behaviors -- associated with generalization and robustness -- would manifest under specific conditions: models are trained towards zero loss, with noise-free labels belonging to balanced classes, which do not outnumber the model's hidden dimension. Recent studies have explored NC in the absence of one or more of these conditions to extend and capitalize on the associated benefits of ideal geometries. Language modeling presents a curious frontier, as training by token prediction constitutes a classification task where none of the conditions exist: the vocabulary is imbalanced and exceeds the embedding dimension; different tokens might correspond to similar contextual embeddings; and large language models (LLMs) in particular are typically only trained for a few epochs. This paper empirically investigates the impact of scaling the architectures and training of causal language models (CLMs) on their progression towards NC. We find that NC properties that develop with scaling are linked to generalization. Moreover, there is evidence of some relationship between NC and generalization independent of scale. Our work therefore underscores the generality of NC as it extends to the novel and more challenging setting of language modeling. Downstream, we seek to inspire further research on the phenomenon to deepen our understanding of LLMs -- and neural networks at large -- and improve existing architectures based on NC-related properties.

The paper describes the open Russian medical language understanding benchmark covering several task types (classification, question answering, natural language inference, named entity recognition) on a number of novel text sets. Given the sensitive nature of the data in healthcare, such a benchmark partially closes the problem of Russian medical dataset absence. We prepare the unified format labeling, data split, and evaluation metrics for new tasks. The remaining tasks are from existing datasets with a few modifications. A single-number metric expresses a model's ability to cope with the benchmark. Moreover, we implement several baseline models, from simple ones to neural networks with transformer architecture, and release the code. Expectedly, the more advanced models yield better performance, but even a simple model is enough for a decent result in some tasks. Furthermore, for all tasks, we provide a human evaluation. Interestingly the models outperform humans in the large-scale classification tasks. However, the advantage of natural intelligence remains in the tasks requiring more knowledge and reasoning.

In the field of eXplainable AI (XAI), robust "blackbox" algorithms such as Convolutional Neural Networks (CNNs) are known for making high prediction performance. However, the ability to explain and interpret these algorithms still require innovation in the understanding of influential and, more importantly, explainable features that directly or indirectly impact the performance of predictivity. A number of methods existing in literature focus on visualization techniques but the concepts of explainability and interpretability still require rigorous definition. In view of the above needs, this paper proposes an interaction-based methodology -- Influence Score (I-score) -- to screen out the noisy and non-informative variables in the images hence it nourishes an environment with explainable and interpretable features that are directly associated to feature predictivity. We apply the proposed method on a real world application in Pneumonia Chest X-ray Image data set and produced state-of-the-art results. We demonstrate how to apply the proposed approach for more general big data problems by improving the explainability and interpretability without sacrificing the prediction performance. The contribution of this paper opens a novel angle that moves the community closer to the future pipelines of XAI problems.

Over the past few years, neural networks have re-emerged as powerful machine-learning models, yielding state-of-the-art results in fields such as image recognition and speech processing. More recently, neural network models started to be applied also to textual natural language signals, again with very promising results. This tutorial surveys neural network models from the perspective of natural language processing research, in an attempt to bring natural-language researchers up to speed with the neural techniques. The tutorial covers input encoding for natural language tasks, feed-forward networks, convolutional networks, recurrent networks and recursive networks, as well as the computation graph abstraction for automatic gradient computation.

Graph Neural Networks (GNNs) have advanced graph structure understanding via recursive information exchange and aggregation among graph nodes. To improve model robustness, self-supervised learning (SSL) has emerged as a promising approach for data augmentation. However, existing methods for generating pre-trained graph embeddings often rely on fine-tuning with specific downstream task labels, which limits their usability in scenarios where labeled data is scarce or unavailable. To address this, our research focuses on advancing the generalization capabilities of graph models in challenging zero-shot learning scenarios. Inspired by the success of large language models (LLMs), we aim to develop a graph-oriented LLM that can achieve high generalization across diverse downstream datasets and tasks, even without any information available from the downstream graph data. In this work, we present the GraphGPT framework that aligns LLMs with graph structural knowledge with a graph instruction tuning paradigm. Our framework incorporates a text-graph grounding component to establish a connection between textual information and graph structures. Additionally, we propose a dual-stage instruction tuning paradigm, accompanied by a lightweight graph-text alignment projector. This paradigm explores self-supervised graph structural signals and task-specific graph instructions, to guide LLMs in understanding complex graph structures and improving their adaptability across different downstream tasks. Our framework is evaluated on supervised and zero-shot graph learning tasks, demonstrating superior generalization and outperforming state-of-the-art baselines.

The robust generalization of models to rare, in-distribution (ID) samples drawn from the long tail of the training distribution and to out-of-training-distribution (OOD) samples is one of the major challenges of current deep learning methods. For image classification, this manifests in the existence of adversarial attacks, the performance drops on distorted images, and a lack of generalization to concepts such as sketches. The current understanding of generalization in neural networks is very limited, but some biases that differentiate models from human vision have been identified and might be causing these limitations. Consequently, several attempts with varying success have been made to reduce these biases during training to improve generalization. We take a step back and sanity-check these attempts. Fixing the architecture to the well-established ResNet-50, we perform a large-scale study on 48 ImageNet models obtained via different training methods to understand how and if these biases - including shape bias, spectral biases, and critical bands - interact with generalization. Our extensive study results reveal that contrary to previous findings, these biases are insufficient to accurately predict the generalization of a model holistically. We provide access to all checkpoints and evaluation code at https://github.com/paulgavrikov/biases_vs_generalization

The execution of graph algorithms using neural networks has recently attracted significant interest due to promising empirical progress. This motivates further understanding of how neural networks can replicate reasoning steps with relational data. In this work, we study the ability of transformer networks to simulate algorithms on graphs from a theoretical perspective. The architecture that we utilize is a looped transformer with extra attention heads that interact with the graph. We prove by construction that this architecture can simulate algorithms such as Dijkstra's shortest path algorithm, Breadth- and Depth-First Search, and Kosaraju's strongly connected components algorithm. The width of the network does not increase with the size of the input graph, which implies that the network can simulate the above algorithms for any graph. Despite this property, we show that there is a limit to simulation in our solution due to finite precision. Finally, we show a Turing Completeness result with constant width when the extra attention heads are utilized.

A mechanistic understanding of how MLPs do computation in deep neural networks remains elusive. Current interpretability work can extract features from hidden activations over an input dataset but generally cannot explain how MLP weights construct features. One challenge is that element-wise nonlinearities introduce higher-order interactions and make it difficult to trace computations through the MLP layer. In this paper, we analyze bilinear MLPs, a type of Gated Linear Unit (GLU) without any element-wise nonlinearity that nevertheless achieves competitive performance. Bilinear MLPs can be fully expressed in terms of linear operations using a third-order tensor, allowing flexible analysis of the weights. Analyzing the spectra of bilinear MLP weights using eigendecomposition reveals interpretable low-rank structure across toy tasks, image classification, and language modeling. We use this understanding to craft adversarial examples, uncover overfitting, and identify small language model circuits directly from the weights alone. Our results demonstrate that bilinear layers serve as an interpretable drop-in replacement for current activation functions and that weight-based interpretability is viable for understanding deep-learning models.

Understanding the internal representations learned by neural networks is a cornerstone challenge in the science of machine learning. While there have been significant recent strides in some cases towards understanding how neural networks implement specific target functions, this paper explores a complementary question -- why do networks arrive at particular computational strategies? Our inquiry focuses on the algebraic learning tasks of modular addition, sparse parities, and finite group operations. Our primary theoretical findings analytically characterize the features learned by stylized neural networks for these algebraic tasks. Notably, our main technique demonstrates how the principle of margin maximization alone can be used to fully specify the features learned by the network. Specifically, we prove that the trained networks utilize Fourier features to perform modular addition and employ features corresponding to irreducible group-theoretic representations to perform compositions in general groups, aligning closely with the empirical observations of Nanda et al. and Chughtai et al. More generally, we hope our techniques can help to foster a deeper understanding of why neural networks adopt specific computational strategies.

Our theoretical understanding of the inner workings of general convolutional neural networks (CNN) is limited. We here present a new stepping stone towards such understanding in the form of a theory of learning in linear CNNs. By analyzing the gradient descent equations, we discover that using convolutions leads to a mismatch between the dataset structure and the network structure. We show that linear CNNs discover the statistical structure of the dataset with non-linear, stage-like transitions, and that the speed of discovery changes depending on this structural mismatch. Moreover, we find that the mismatch lies at the heart of what we call the 'dominant frequency bias', where linear CNNs arrive at these discoveries using only the dominant frequencies of the different structural parts present in the dataset. Our findings can help explain several characteristics of general CNNs, such as their shortcut learning and their tendency to rely on texture instead of shape.

Methods for understanding the decisions of and mechanisms underlying deep neural networks (DNNs) typically rely on building intuition by emphasizing sensory or semantic features of individual examples. For instance, methods aim to visualize the components of an input which are "important" to a network's decision, or to measure the semantic properties of single neurons. Here, we argue that interpretability research suffers from an over-reliance on intuition-based approaches that risk-and in some cases have caused-illusory progress and misleading conclusions. We identify a set of limitations that we argue impede meaningful progress in interpretability research, and examine two popular classes of interpretability methods-saliency and single-neuron-based approaches-that serve as case studies for how overreliance on intuition and lack of falsifiability can undermine interpretability research. To address these concerns, we propose a strategy to address these impediments in the form of a framework for strongly falsifiable interpretability research. We encourage researchers to use their intuitions as a starting point to develop and test clear, falsifiable hypotheses, and hope that our framework yields robust, evidence-based interpretability methods that generate meaningful advances in our understanding of DNNs.

Understanding predictions made by deep neural networks is notoriously difficult, but also crucial to their dissemination. As all machine learning based methods, they are as good as their training data, and can also capture unwanted biases. While there are tools that can help understand whether such biases exist, they do not distinguish between correlation and causation, and might be ill-suited for text-based models and for reasoning about high level language concepts. A key problem of estimating the causal effect of a concept of interest on a given model is that this estimation requires the generation of counterfactual examples, which is challenging with existing generation technology. To bridge that gap, we propose CausaLM, a framework for producing causal model explanations using counterfactual language representation models. Our approach is based on fine-tuning of deep contextualized embedding models with auxiliary adversarial tasks derived from the causal graph of the problem. Concretely, we show that by carefully choosing auxiliary adversarial pre-training tasks, language representation models such as BERT can effectively learn a counterfactual representation for a given concept of interest, and be used to estimate its true causal effect on model performance. A byproduct of our method is a language representation model that is unaffected by the tested concept, which can be useful in mitigating unwanted bias ingrained in the data.

The loss landscape of neural networks is a critical aspect of their training, and understanding its properties is essential for improving their performance. In this paper, we investigate how the loss surface changes when the sample size increases, a previously unexplored issue. We theoretically analyze the convergence of the loss landscape in a fully connected neural network and derive upper bounds for the difference in loss function values when adding a new object to the sample. Our empirical study confirms these results on various datasets, demonstrating the convergence of the loss function surface for image classification tasks. Our findings provide insights into the local geometry of neural loss landscapes and have implications for the development of sample size determination techniques.

Understanding how features evolve across layers in deep neural networks is a fundamental challenge in mechanistic interpretability, particularly due to polysemanticity and feature superposition. While Sparse Autoencoders (SAEs) have been used to extract interpretable features from individual layers, aligning these features across layers has remained an open problem. In this paper, we introduce SAE Match, a novel, data-free method for aligning SAE features across different layers of a neural network. Our approach involves matching features by minimizing the mean squared error between the folded parameters of SAEs, a technique that incorporates activation thresholds into the encoder and decoder weights to account for differences in feature scales. Through extensive experiments on the Gemma 2 language model, we demonstrate that our method effectively captures feature evolution across layers, improving feature matching quality. We also show that features persist over several layers and that our approach can approximate hidden states across layers. Our work advances the understanding of feature dynamics in neural networks and provides a new tool for mechanistic interpretability studies.

Interpretability provides a toolset for understanding how and why neural networks behave in certain ways. However, there is little unity in the field: most studies employ ad-hoc evaluations and do not share theoretical foundations, making it difficult to measure progress and compare the pros and cons of different techniques. Furthermore, while mechanistic understanding is frequently discussed, the basic causal units underlying these mechanisms are often not explicitly defined. In this paper, we propose a perspective on interpretability research grounded in causal mediation analysis. Specifically, we describe the history and current state of interpretability taxonomized according to the types of causal units (mediators) employed, as well as methods used to search over mediators. We discuss the pros and cons of each mediator, providing insights as to when particular kinds of mediators and search methods are most appropriate depending on the goals of a given study. We argue that this framing yields a more cohesive narrative of the field, as well as actionable insights for future work. Specifically, we recommend a focus on discovering new mediators with better trade-offs between human-interpretability and compute-efficiency, and which can uncover more sophisticated abstractions from neural networks than the primarily linear mediators employed in current work. We also argue for more standardized evaluations that enable principled comparisons across mediator types, such that we can better understand when particular causal units are better suited to particular use cases.

We propose a new bound for generalization of neural networks using Koopman operators. Whereas most of existing works focus on low-rank weight matrices, we focus on full-rank weight matrices. Our bound is tighter than existing norm-based bounds when the condition numbers of weight matrices are small. Especially, it is completely independent of the width of the network if the weight matrices are orthogonal. Our bound does not contradict to the existing bounds but is a complement to the existing bounds. As supported by several existing empirical results, low-rankness is not the only reason for generalization. Furthermore, our bound can be combined with the existing bounds to obtain a tighter bound. Our result sheds new light on understanding generalization of neural networks with full-rank weight matrices, and it provides a connection between operator-theoretic analysis and generalization of neural networks.

Model attributions are important in deep neural networks as they aid practitioners in understanding the models, but recent studies reveal that attributions can be easily perturbed by adding imperceptible noise to the input. The non-differentiable Kendall's rank correlation is a key performance index for attribution protection. In this paper, we first show that the expected Kendall's rank correlation is positively correlated to cosine similarity and then indicate that the direction of attribution is the key to attribution robustness. Based on these findings, we explore the vector space of attribution to explain the shortcomings of attribution defense methods using ell_p norm and propose integrated gradient regularizer (IGR), which maximizes the cosine similarity between natural and perturbed attributions. Our analysis further exposes that IGR encourages neurons with the same activation states for natural samples and the corresponding perturbed samples, which is shown to induce robustness to gradient-based attribution methods. Our experiments on different models and datasets confirm our analysis on attribution protection and demonstrate a decent improvement in adversarial robustness.

To have a better understanding and usage of Convolution Neural Networks (CNNs), the visualization and interpretation of CNNs has attracted increasing attention in recent years. In particular, several Class Activation Mapping (CAM) methods have been proposed to discover the connection between CNN's decision and image regions. In spite of the reasonable visualization, lack of clear and sufficient theoretical support is the main limitation of these methods. In this paper, we introduce two axioms -- Conservation and Sensitivity -- to the visualization paradigm of the CAM methods. Meanwhile, a dedicated Axiom-based Grad-CAM (XGrad-CAM) is proposed to satisfy these axioms as much as possible. Experiments demonstrate that XGrad-CAM is an enhanced version of Grad-CAM in terms of conservation and sensitivity. It is able to achieve better visualization performance than Grad-CAM, while also be class-discriminative and easy-to-implement compared with Grad-CAM++ and Ablation-CAM. The code is available at https://github.com/Fu0511/XGrad-CAM.

One of the roadblocks to a better understanding of neural networks' internals is polysemanticity, where neurons appear to activate in multiple, semantically distinct contexts. Polysemanticity prevents us from identifying concise, human-understandable explanations for what neural networks are doing internally. One hypothesised cause of polysemanticity is superposition, where neural networks represent more features than they have neurons by assigning features to an overcomplete set of directions in activation space, rather than to individual neurons. Here, we attempt to identify those directions, using sparse autoencoders to reconstruct the internal activations of a language model. These autoencoders learn sets of sparsely activating features that are more interpretable and monosemantic than directions identified by alternative approaches, where interpretability is measured by automated methods. Ablating these features enables precise model editing, for example, by removing capabilities such as pronoun prediction, while disrupting model behaviour less than prior techniques. This work indicates that it is possible to resolve superposition in language models using a scalable, unsupervised method. Our method may serve as a foundation for future mechanistic interpretability work, which we hope will enable greater model transparency and steerability.

Mechanistic Interpretability (MI) promises a path toward fully understanding how neural networks make their predictions. Prior work demonstrates that even when trained to perform simple arithmetic, models can implement a variety of algorithms (sometimes concurrently) depending on initialization and hyperparameters. Does this mean neuron-level interpretability techniques have limited applicability? We argue that high-dimensional neural networks can learn low-dimensional representations of their training data that are useful beyond simply making good predictions. Such representations can be understood through the mechanistic interpretability lens and provide insights that are surprisingly faithful to human-derived domain knowledge. This indicates that such approaches to interpretability can be useful for deriving a new understanding of a problem from models trained to solve it. As a case study, we extract nuclear physics concepts by studying models trained to reproduce nuclear data.

With the prosperity of e-commerce and web applications, Recommender Systems (RecSys) have become an important component of our daily life, providing personalized suggestions that cater to user preferences. While Deep Neural Networks (DNNs) have made significant advancements in enhancing recommender systems by modeling user-item interactions and incorporating textual side information, DNN-based methods still face limitations, such as difficulties in understanding users' interests and capturing textual side information, inabilities in generalizing to various recommendation scenarios and reasoning on their predictions, etc. Meanwhile, the emergence of Large Language Models (LLMs), such as ChatGPT and GPT4, has revolutionized the fields of Natural Language Processing (NLP) and Artificial Intelligence (AI), due to their remarkable abilities in fundamental responsibilities of language understanding and generation, as well as impressive generalization and reasoning capabilities. As a result, recent studies have attempted to harness the power of LLMs to enhance recommender systems. Given the rapid evolution of this research direction in recommender systems, there is a pressing need for a systematic overview that summarizes existing LLM-empowered recommender systems, to provide researchers in relevant fields with an in-depth understanding. Therefore, in this paper, we conduct a comprehensive review of LLM-empowered recommender systems from various aspects including Pre-training, Fine-tuning, and Prompting. More specifically, we first introduce representative methods to harness the power of LLMs (as a feature encoder) for learning representations of users and items. Then, we review recent techniques of LLMs for enhancing recommender systems from three paradigms, namely pre-training, fine-tuning, and prompting. Finally, we comprehensively discuss future directions in this emerging field.

Representation rank is an important concept for understanding the role of Neural Networks (NNs) in Deep Reinforcement learning (DRL), which measures the expressive capacity of value networks. Existing studies focus on unboundedly maximizing this rank; nevertheless, that approach would introduce overly complex models in the learning, thus undermining performance. Hence, fine-tuning representation rank presents a challenging and crucial optimization problem. To address this issue, we find a guiding principle for adaptive control of the representation rank. We employ the Bellman equation as a theoretical foundation and derive an upper bound on the cosine similarity of consecutive state-action pairs representations of value networks. We then leverage this upper bound to propose a novel regularizer, namely BEllman Equation-based automatic rank Regularizer (BEER). This regularizer adaptively regularizes the representation rank, thus improving the DRL agent's performance. We first validate the effectiveness of automatic control of rank on illustrative experiments. Then, we scale up BEER to complex continuous control tasks by combining it with the deterministic policy gradient method. Among 12 challenging DeepMind control tasks, BEER outperforms the baselines by a large margin. Besides, BEER demonstrates significant advantages in Q-value approximation. Our code is available at https://github.com/sweetice/BEER-ICLR2024.

This book develops an effective theory approach to understanding deep neural networks of practical relevance. Beginning from a first-principles component-level picture of networks, we explain how to determine an accurate description of the output of trained networks by solving layer-to-layer iteration equations and nonlinear learning dynamics. A main result is that the predictions of networks are described by nearly-Gaussian distributions, with the depth-to-width aspect ratio of the network controlling the deviations from the infinite-width Gaussian description. We explain how these effectively-deep networks learn nontrivial representations from training and more broadly analyze the mechanism of representation learning for nonlinear models. From a nearly-kernel-methods perspective, we find that the dependence of such models' predictions on the underlying learning algorithm can be expressed in a simple and universal way. To obtain these results, we develop the notion of representation group flow (RG flow) to characterize the propagation of signals through the network. By tuning networks to criticality, we give a practical solution to the exploding and vanishing gradient problem. We further explain how RG flow leads to near-universal behavior and lets us categorize networks built from different activation functions into universality classes. Altogether, we show that the depth-to-width ratio governs the effective model complexity of the ensemble of trained networks. By using information-theoretic techniques, we estimate the optimal aspect ratio at which we expect the network to be practically most useful and show how residual connections can be used to push this scale to arbitrary depths. With these tools, we can learn in detail about the inductive bias of architectures, hyperparameters, and optimizers.

Although deep neural networks hold the state-of-the-art in several remote sensing tasks, their black-box operation hinders the understanding of their decisions, concealing any bias and other shortcomings in datasets and model performance. To this end, we have applied explainable artificial intelligence (XAI) methods in remote sensing multi-label classification tasks towards producing human-interpretable explanations and improve transparency. In particular, we utilized and trained deep learning models with state-of-the-art performance in the benchmark BigEarthNet and SEN12MS datasets. Ten XAI methods were employed towards understanding and interpreting models' predictions, along with quantitative metrics to assess and compare their performance. Numerous experiments were performed to assess the overall performance of XAI methods for straightforward prediction cases, competing multiple labels, as well as misclassification cases. According to our findings, Occlusion, Grad-CAM and Lime were the most interpretable and reliable XAI methods. However, none delivers high-resolution outputs, while apart from Grad-CAM, both Lime and Occlusion are computationally expensive. We also highlight different aspects of XAI performance and elaborate with insights on black-box decisions in order to improve transparency, understand their behavior and reveal, as well, datasets' particularities.

Understanding when the noise in stochastic gradient descent (SGD) affects generalization of deep neural networks remains a challenge, complicated by the fact that networks can operate in distinct training regimes. Here we study how the magnitude of this noise T affects performance as the size of the training set P and the scale of initialization alpha are varied. For gradient descent, alpha is a key parameter that controls if the network is `lazy'(alphagg1) or instead learns features (alphall1). For classification of MNIST and CIFAR10 images, our central results are: (i) obtaining phase diagrams for performance in the (alpha,T) plane. They show that SGD noise can be detrimental or instead useful depending on the training regime. Moreover, although increasing T or decreasing alpha both allow the net to escape the lazy regime, these changes can have opposite effects on performance. (ii) Most importantly, we find that the characteristic temperature T_c where the noise of SGD starts affecting the trained model (and eventually performance) is a power law of P. We relate this finding with the observation that key dynamical quantities, such as the total variation of weights during training, depend on both T and P as power laws. These results indicate that a key effect of SGD noise occurs late in training by affecting the stopping process whereby all data are fitted. Indeed, we argue that due to SGD noise, nets must develop a stronger `signal', i.e. larger informative weights, to fit the data, leading to a longer training time. A stronger signal and a longer training time are also required when the size of the training set P increases. We confirm these views in the perceptron model, where signal and noise can be precisely measured. Interestingly, exponents characterizing the effect of SGD depend on the density of data near the decision boundary, as we explain.

Is it possible to use convolutional neural networks pre-trained without any natural images to assist natural image understanding? The paper proposes a novel concept, Formula-driven Supervised Learning. We automatically generate image patterns and their category labels by assigning fractals, which are based on a natural law existing in the background knowledge of the real world. Theoretically, the use of automatically generated images instead of natural images in the pre-training phase allows us to generate an infinite scale dataset of labeled images. Although the models pre-trained with the proposed Fractal DataBase (FractalDB), a database without natural images, does not necessarily outperform models pre-trained with human annotated datasets at all settings, we are able to partially surpass the accuracy of ImageNet/Places pre-trained models. The image representation with the proposed FractalDB captures a unique feature in the visualization of convolutional layers and attentions.

The greatest ambition of mechanistic interpretability is to completely rewrite deep neural networks in a format that is more amenable to human understanding, while preserving their behavior and performance. In this paper, we attempt to partially rewrite a large language model using simple natural language explanations. We first approximate one of the feedforward networks in the LLM with a wider MLP with sparsely activating neurons - a transcoder - and use an automated interpretability pipeline to generate explanations for these neurons. We then replace the first layer of this sparse MLP with an LLM-based simulator, which predicts the activation of each neuron given its explanation and the surrounding context. Finally, we measure the degree to which these modifications distort the model's final output. With our pipeline, the model's increase in loss is statistically similar to entirely replacing the sparse MLP output with the zero vector. We employ the same protocol, this time using a sparse autoencoder, on the residual stream of the same layer and obtain similar results. These results suggest that more detailed explanations are needed to improve performance substantially above the zero ablation baseline.

Recently, neural networks purely based on attention were shown to address image understanding tasks such as image classification. However, these visual transformers are pre-trained with hundreds of millions of images using an expensive infrastructure, thereby limiting their adoption. In this work, we produce a competitive convolution-free transformer by training on Imagenet only. We train them on a single computer in less than 3 days. Our reference vision transformer (86M parameters) achieves top-1 accuracy of 83.1% (single-crop evaluation) on ImageNet with no external data. More importantly, we introduce a teacher-student strategy specific to transformers. It relies on a distillation token ensuring that the student learns from the teacher through attention. We show the interest of this token-based distillation, especially when using a convnet as a teacher. This leads us to report results competitive with convnets for both Imagenet (where we obtain up to 85.2% accuracy) and when transferring to other tasks. We share our code and models.

In this work we explore recent advances in Recurrent Neural Networks for large scale Language Modeling, a task central to language understanding. We extend current models to deal with two key challenges present in this task: corpora and vocabulary sizes, and complex, long term structure of language. We perform an exhaustive study on techniques such as character Convolutional Neural Networks or Long-Short Term Memory, on the One Billion Word Benchmark. Our best single model significantly improves state-of-the-art perplexity from 51.3 down to 30.0 (whilst reducing the number of parameters by a factor of 20), while an ensemble of models sets a new record by improving perplexity from 41.0 down to 23.7. We also release these models for the NLP and ML community to study and improve upon.

While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty stems from the need for coherent autoregressive generation across texts and graphs. To address this, we introduce Llamole, the first multimodal LLM capable of interleaved text and graph generation, enabling molecular inverse design with retrosynthetic planning. Llamole integrates a base LLM with the Graph Diffusion Transformer and Graph Neural Networks for multi-conditional molecular generation and reaction inference within texts, while the LLM, with enhanced molecular understanding, flexibly controls activation among the different graph modules. Additionally, Llamole integrates A* search with LLM-based cost functions for efficient retrosynthetic planning. We create benchmarking datasets and conduct extensive experiments to evaluate Llamole against in-context learning and supervised fine-tuning. Llamole significantly outperforms 14 adapted LLMs across 12 metrics for controllable molecular design and retrosynthetic planning.

Sparse autoencoders (SAEs) are useful for detecting and steering interpretable features in neural networks, with particular potential for understanding complex multimodal representations. Given their ability to uncover interpretable features, SAEs are particularly valuable for analyzing large-scale vision-language models (e.g., CLIP and SigLIP), which are fundamental building blocks in modern systems yet remain challenging to interpret and control. However, current SAE methods are limited by optimizing both reconstruction quality and sparsity simultaneously, as they rely on either activation suppression or rigid sparsity constraints. To this end, we introduce Matryoshka SAE (MSAE), a new architecture that learns hierarchical representations at multiple granularities simultaneously, enabling a direct optimization of both metrics without compromise. MSAE establishes a new state-of-the-art Pareto frontier between reconstruction quality and sparsity for CLIP, achieving 0.99 cosine similarity and less than 0.1 fraction of variance unexplained while maintaining ~80% sparsity. Finally, we demonstrate the utility of MSAE as a tool for interpreting and controlling CLIP by extracting over 120 semantic concepts from its representation to perform concept-based similarity search and bias analysis in downstream tasks like CelebA.

Personalized Federated Learning (PFL) represents a promising solution for decentralized learning in heterogeneous data environments. Partial model personalization has been proposed to improve the efficiency of PFL by selectively updating local model parameters instead of aggregating all of them. However, previous work on partial model personalization has mainly focused on Convolutional Neural Networks (CNNs), leaving a gap in understanding how it can be applied to other popular models such as Vision Transformers (ViTs). In this work, we investigate where and how to partially personalize a ViT model. Specifically, we empirically evaluate the sensitivity to data distribution of each type of layer. Based on the insights that the self-attention layer and the classification head are the most sensitive parts of a ViT, we propose a novel approach called FedPerfix, which leverages plugins to transfer information from the aggregated model to the local client as a personalization. Finally, we evaluate the proposed approach on CIFAR-100, OrganAMNIST, and Office-Home datasets and demonstrate its effectiveness in improving the model's performance compared to several advanced PFL methods.

PAQ8 is an open source lossless data compression algorithm that currently achieves the best compression rates on many benchmarks. This report presents a detailed description of PAQ8 from a statistical machine learning perspective. It shows that it is possible to understand some of the modules of PAQ8 and use this understanding to improve the method. However, intuitive statistical explanations of the behavior of other modules remain elusive. We hope the description in this report will be a starting point for discussions that will increase our understanding, lead to improvements to PAQ8, and facilitate a transfer of knowledge from PAQ8 to other machine learning methods, such a recurrent neural networks and stochastic memoizers. Finally, the report presents a broad range of new applications of PAQ to machine learning tasks including language modeling and adaptive text prediction, adaptive game playing, classification, and compression using features from the field of deep learning.

The VALERIE tool pipeline is a synthetic data generator developed with the goal to contribute to the understanding of domain-specific factors that influence perception performance of DNNs (deep neural networks). This work was carried out under the German research project KI Absicherung in order to develop a methodology for the validation of DNNs in the context of pedestrian detection in urban environments for automated driving. The VALERIE22 dataset was generated with the VALERIE procedural tools pipeline providing a photorealistic sensor simulation rendered from automatically synthesized scenes. The dataset provides a uniquely rich set of metadata, allowing extraction of specific scene and semantic features (like pixel-accurate occlusion rates, positions in the scene and distance + angle to the camera). This enables a multitude of possible tests on the data and we hope to stimulate research on understanding performance of DNNs. Based on performance metric a comparison with several other publicly available datasets is provided, demonstrating that VALERIE22 is one of best performing synthetic datasets currently available in the open domain.

This paper is an attempt to explain all the matrix calculus you need in order to understand the training of deep neural networks. We assume no math knowledge beyond what you learned in calculus 1, and provide links to help you refresh the necessary math where needed. Note that you do not need to understand this material before you start learning to train and use deep learning in practice; rather, this material is for those who are already familiar with the basics of neural networks, and wish to deepen their understanding of the underlying math. Don't worry if you get stuck at some point along the way---just go back and reread the previous section, and try writing down and working through some examples. And if you're still stuck, we're happy to answer your questions in the Theory category at forums.fast.ai. Note: There is a reference section at the end of the paper summarizing all the key matrix calculus rules and terminology discussed here. See related articles at http://explained.ai

We propose Token Turing Machines (TTM), a sequential, autoregressive Transformer model with memory for real-world sequential visual understanding. Our model is inspired by the seminal Neural Turing Machine, and has an external memory consisting of a set of tokens which summarise the previous history (i.e., frames). This memory is efficiently addressed, read and written using a Transformer as the processing unit/controller at each step. The model's memory module ensures that a new observation will only be processed with the contents of the memory (and not the entire history), meaning that it can efficiently process long sequences with a bounded computational cost at each step. We show that TTM outperforms other alternatives, such as other Transformer models designed for long sequences and recurrent neural networks, on two real-world sequential visual understanding tasks: online temporal activity detection from videos and vision-based robot action policy learning. Code is publicly available at: https://github.com/google-research/scenic/tree/main/scenic/projects/token_turing

Neural networks have recently achieved human-level performance on various challenging natural language processing (NLP) tasks, but it is notoriously difficult to understand why a neural network produced a particular prediction. In this paper, we leverage the text-to-text framework proposed by Raffel et al.(2019) to train language models to output a natural text explanation alongside their prediction. Crucially, this requires no modifications to the loss function or training and decoding procedures -- we simply train the model to output the explanation after generating the (natural text) prediction. We show that this approach not only obtains state-of-the-art results on explainability benchmarks, but also permits learning from a limited set of labeled explanations and transferring rationalization abilities across datasets. To facilitate reproducibility and future work, we release our code use to train the models.

Attention Model has now become an important concept in neural networks that has been researched within diverse application domains. This survey provides a structured and comprehensive overview of the developments in modeling attention. In particular, we propose a taxonomy which groups existing techniques into coherent categories. We review salient neural architectures in which attention has been incorporated, and discuss applications in which modeling attention has shown a significant impact. We also describe how attention has been used to improve the interpretability of neural networks. Finally, we discuss some future research directions in attention. We hope this survey will provide a succinct introduction to attention models and guide practitioners while developing approaches for their applications.

DeConvNet, Guided BackProp, LRP, were invented to better understand deep neural networks. We show that these methods do not produce the theoretically correct explanation for a linear model. Yet they are used on multi-layer networks with millions of parameters. This is a cause for concern since linear models are simple neural networks. We argue that explanation methods for neural nets should work reliably in the limit of simplicity, the linear models. Based on our analysis of linear models we propose a generalization that yields two explanation techniques (PatternNet and PatternAttribution) that are theoretically sound for linear models and produce improved explanations for deep networks.

Neural Module Networks, originally proposed for the task of visual question answering, are a class of neural network architectures that involve human-specified neural modules, each designed for a specific form of reasoning. In current formulations of such networks only the parameters of the neural modules and/or the order of their execution is learned. In this work, we further expand this approach and also learn the underlying internal structure of modules in terms of the ordering and combination of simple and elementary arithmetic operators. Our results show that one is indeed able to simultaneously learn both internal module structure and module sequencing without extra supervisory signals for module execution sequencing. With this approach, we report performance comparable to models using hand-designed modules.

Developing Intelligent Systems involves artificial intelligence approaches including artificial neural networks. Here, we present a tutorial of Deep Neural Networks (DNNs), and some insights about the origin of the term "deep"; references to deep learning are also given. Restricted Boltzmann Machines, which are the core of DNNs, are discussed in detail. An example of a simple two-layer network, performing unsupervised learning for unlabeled data, is shown. Deep Belief Networks (DBNs), which are used to build networks with more than two layers, are also described. Moreover, examples for supervised learning with DNNs performing simple prediction and classification tasks, are presented and explained. This tutorial includes two intelligent pattern recognition applications: hand- written digits (benchmark known as MNIST) and speech recognition.

We report a series of robust empirical observations, demonstrating that deep Neural Networks learn the examples in both the training and test sets in a similar order. This phenomenon is observed in all the commonly used benchmarks we evaluated, including many image classification benchmarks, and one text classification benchmark. While this phenomenon is strongest for models of the same architecture, it also crosses architectural boundaries -- models of different architectures start by learning the same examples, after which the more powerful model may continue to learn additional examples. We further show that this pattern of results reflects the interplay between the way neural networks learn benchmark datasets. Thus, when fixing the architecture, we show synthetic datasets where this pattern ceases to exist. When fixing the dataset, we show that other learning paradigms may learn the data in a different order. We hypothesize that our results reflect how neural networks discover structure in natural datasets.

Deep neural networks are widely used for classification. These deep models often suffer from a lack of interpretability -- they are particularly difficult to understand because of their non-linear nature. As a result, neural networks are often treated as "black box" models, and in the past, have been trained purely to optimize the accuracy of predictions. In this work, we create a novel network architecture for deep learning that naturally explains its own reasoning for each prediction. This architecture contains an autoencoder and a special prototype layer, where each unit of that layer stores a weight vector that resembles an encoded training input. The encoder of the autoencoder allows us to do comparisons within the latent space, while the decoder allows us to visualize the learned prototypes. The training objective has four terms: an accuracy term, a term that encourages every prototype to be similar to at least one encoded input, a term that encourages every encoded input to be close to at least one prototype, and a term that encourages faithful reconstruction by the autoencoder. The distances computed in the prototype layer are used as part of the classification process. Since the prototypes are learned during training, the learned network naturally comes with explanations for each prediction, and the explanations are loyal to what the network actually computes.

Understanding Transformer-based models has attracted significant attention, as they lie at the heart of recent technological advances across machine learning. While most interpretability methods rely on running models over inputs, recent work has shown that a zero-pass approach, where parameters are interpreted directly without a forward/backward pass is feasible for some Transformer parameters, and for two-layer attention networks. In this work, we present a theoretical analysis where all parameters of a trained Transformer are interpreted by projecting them into the embedding space, that is, the space of vocabulary items they operate on. We derive a simple theoretical framework to support our arguments and provide ample evidence for its validity. First, an empirical analysis showing that parameters of both pretrained and fine-tuned models can be interpreted in embedding space. Second, we present two applications of our framework: (a) aligning the parameters of different models that share a vocabulary, and (b) constructing a classifier without training by ``translating'' the parameters of a fine-tuned classifier to parameters of a different model that was only pretrained. Overall, our findings open the door to interpretation methods that, at least in part, abstract away from model specifics and operate in the embedding space only.

Interpretation and explanation of deep models is critical towards wide adoption of systems that rely on them. In this paper, we propose a novel scheme for both interpretation as well as explanation in which, given a pretrained model, we automatically identify internal features relevant for the set of classes considered by the model, without relying on additional annotations. We interpret the model through average visualizations of this reduced set of features. Then, at test time, we explain the network prediction by accompanying the predicted class label with supporting visualizations derived from the identified features. In addition, we propose a method to address the artifacts introduced by stridded operations in deconvNet-based visualizations. Moreover, we introduce an8Flower, a dataset specifically designed for objective quantitative evaluation of methods for visual explanation.Experiments on the MNIST,ILSVRC12,Fashion144k and an8Flower datasets show that our method produces detailed explanations with good coverage of relevant features of the classes of interest

Despite the growing use of transformer models in computer vision, a mechanistic understanding of these networks is still needed. This work introduces a method to reverse-engineer Vision Transformers trained to solve image classification tasks. Inspired by previous research in NLP, we demonstrate how the inner representations at any level of the hierarchy can be projected onto the learned class embedding space to uncover how these networks build categorical representations for their predictions. We use our framework to show how image tokens develop class-specific representations that depend on attention mechanisms and contextual information, and give insights on how self-attention and MLP layers differentially contribute to this categorical composition. We additionally demonstrate that this method (1) can be used to determine the parts of an image that would be important for detecting the class of interest, and (2) exhibits significant advantages over traditional linear probing approaches. Taken together, our results position our proposed framework as a powerful tool for mechanistic interpretability and explainability research.

We describe a new class of learning models called memory networks. Memory networks reason with inference components combined with a long-term memory component; they learn how to use these jointly. The long-term memory can be read and written to, with the goal of using it for prediction. We investigate these models in the context of question answering (QA) where the long-term memory effectively acts as a (dynamic) knowledge base, and the output is a textual response. We evaluate them on a large-scale QA task, and a smaller, but more complex, toy task generated from a simulated world. In the latter, we show the reasoning power of such models by chaining multiple supporting sentences to answer questions that require understanding the intension of verbs.

Language models have achieved impressive results in natural language processing tasks, but their ability to perform symbolic operations and arithmetic operations, remains limited, which attribute to their learn the rules implicitly from data. We explore how to incorporate compiled neural networks (CoNNs) which weight is specially designed, into the architecture of language models to enable the language model trained by gradient to obtain fully rule comprehension ability. The incorporation of compiled neural networks offers a promising direction for improving the performance of language models on compound tasks, particularly in areas that require a deeper comprehension of abstract rules beyond recognizing patterns in training data. Our method, which call "Neural Comprehension", helps language models achieve absolute accuracy in symbolic operations, thereby enhancing their ability for rule reasoning, symbolic reasoning, and arithmetic reasoning. Our code is publicly available at: https://github.com/WENGSYX/Neural-Comprehension.

Neural networks have a reputation for being better at solving statistical or approximate problems than at performing calculations or working with symbolic data. In this paper, we show that they can be surprisingly good at more elaborated tasks in mathematics, such as symbolic integration and solving differential equations. We propose a syntax for representing mathematical problems, and methods for generating large datasets that can be used to train sequence-to-sequence models. We achieve results that outperform commercial Computer Algebra Systems such as Matlab or Mathematica.

Diagrams matter. Unfortunately, the deep learning community has no standard method for diagramming architectures. The current combination of linear algebra notation and ad-hoc diagrams fails to offer the necessary precision to understand architectures in all their detail. However, this detail is critical for faithful implementation, mathematical analysis, further innovation, and ethical assurances. I present neural circuit diagrams, a graphical language tailored to the needs of communicating deep learning architectures. Neural circuit diagrams naturally keep track of the changing arrangement of data, precisely show how operations are broadcast over axes, and display the critical parallel behavior of linear operations. A lingering issue with existing diagramming methods is the inability to simultaneously express the detail of axes and the free arrangement of data, which neural circuit diagrams solve. Their compositional structure is analogous to code, creating a close correspondence between diagrams and implementation. In this work, I introduce neural circuit diagrams for an audience of machine learning researchers. After introducing neural circuit diagrams, I cover a host of architectures to show their utility and breed familiarity. This includes the transformer architecture, convolution (and its difficult-to-explain extensions), residual networks, the U-Net, and the vision transformer. I include a Jupyter notebook that provides evidence for the close correspondence between diagrams and code. Finally, I examine backpropagation using neural circuit diagrams. I show their utility in providing mathematical insight and analyzing algorithms' time and space complexities.

We study the ability of foundation models to learn representations for classification that are transferable to new, unseen classes. Recent results in the literature show that representations learned by a single classifier over many classes are competitive on few-shot learning problems with representations learned by special-purpose algorithms designed for such problems. In this paper we provide an explanation for this behavior based on the recently observed phenomenon that the features learned by overparameterized classification networks show an interesting clustering property, called neural collapse. We demonstrate both theoretically and empirically that neural collapse generalizes to new samples from the training classes, and -- more importantly -- to new classes as well, allowing foundation models to provide feature maps that work well in transfer learning and, specifically, in the few-shot setting.

The ability to learn tasks in a sequential fashion is crucial to the development of artificial intelligence. Neural networks are not, in general, capable of this and it has been widely thought that catastrophic forgetting is an inevitable feature of connectionist models. We show that it is possible to overcome this limitation and train networks that can maintain expertise on tasks which they have not experienced for a long time. Our approach remembers old tasks by selectively slowing down learning on the weights important for those tasks. We demonstrate our approach is scalable and effective by solving a set of classification tasks based on the MNIST hand written digit dataset and by learning several Atari 2600 games sequentially.

Interpretability and explainability of deep neural networks are challenging due to their scale, complexity, and the agreeable notions on which the explaining process rests. Previous work, in particular, has focused on representing internal components of neural networks through human-friendly visuals and concepts. On the other hand, in real life, when making a decision, human tends to rely on similar situations and/or associations in the past. Hence arguably, a promising approach to make the model transparent is to design it in a way such that the model explicitly connects the current sample with the seen ones, and bases its decision on these samples. Grounded on that principle, we propose in this paper an explainable, evidence-based memory network architecture, which learns to summarize the dataset and extract supporting evidences to make its decision. Our model achieves state-of-the-art performance on two popular question answering datasets (i.e. TrecQA and WikiQA). Via further analysis, we show that this model can reliably trace the errors it has made in the validation step to the training instances that might have caused these errors. We believe that this error-tracing capability provides significant benefit in improving dataset quality in many applications.

We introduce a new tool for interpreting neural net responses, namely full-gradients, which decomposes the neural net response into input sensitivity and per-neuron sensitivity components. This is the first proposed representation which satisfies two key properties: completeness and weak dependence, which provably cannot be satisfied by any saliency map-based interpretability method. For convolutional nets, we also propose an approximate saliency map representation, called FullGrad, obtained by aggregating the full-gradient components. We experimentally evaluate the usefulness of FullGrad in explaining model behaviour with two quantitative tests: pixel perturbation and remove-and-retrain. Our experiments reveal that our method explains model behaviour correctly, and more comprehensively than other methods in the literature. Visual inspection also reveals that our saliency maps are sharper and more tightly confined to object regions than other methods.

Feed-forward layers constitute two-thirds of a transformer model's parameters, yet their role in the network remains under-explored. We show that feed-forward layers in transformer-based language models operate as key-value memories, where each key correlates with textual patterns in the training examples, and each value induces a distribution over the output vocabulary. Our experiments show that the learned patterns are human-interpretable, and that lower layers tend to capture shallow patterns, while upper layers learn more semantic ones. The values complement the keys' input patterns by inducing output distributions that concentrate probability mass on tokens likely to appear immediately after each pattern, particularly in the upper layers. Finally, we demonstrate that the output of a feed-forward layer is a composition of its memories, which is subsequently refined throughout the model's layers via residual connections to produce the final output distribution.

Explaining a deep learning model can help users understand its behavior and allow researchers to discern its shortcomings. Recent work has primarily focused on explaining models for tasks like image classification or visual question answering. In this paper, we introduce Salient Attributes for Network Explanation (SANE) to explain image similarity models, where a model's output is a score measuring the similarity of two inputs rather than a classification score. In this task, an explanation depends on both of the input images, so standard methods do not apply. Our SANE explanations pairs a saliency map identifying important image regions with an attribute that best explains the match. We find that our explanations provide additional information not typically captured by saliency maps alone, and can also improve performance on the classic task of attribute recognition. Our approach's ability to generalize is demonstrated on two datasets from diverse domains, Polyvore Outfits and Animals with Attributes 2. Code available at: https://github.com/VisionLearningGroup/SANE

Transformer language models are state of the art in a multitude of NLP tasks. Despite these successes, their opaqueness remains problematic. Recent methods aiming to provide interpretability and explainability to black-box models primarily focus on post-hoc explanations of (sometimes spurious) input-output correlations. Instead, we emphasize using prototype networks directly incorporated into the model architecture and hence explain the reasoning process behind the network's decisions. Our architecture performs on par with several language models and, moreover, enables learning from user interactions. This not only offers a better understanding of language models but uses human capabilities to incorporate knowledge outside of the rigid range of purely data-driven approaches.

We can better understand deep neural networks by identifying which features each of their neurons have learned to detect. To do so, researchers have created Deep Visualization techniques including activation maximization, which synthetically generates inputs (e.g. images) that maximally activate each neuron. A limitation of current techniques is that they assume each neuron detects only one type of feature, but we know that neurons can be multifaceted, in that they fire in response to many different types of features: for example, a grocery store class neuron must activate either for rows of produce or for a storefront. Previous activation maximization techniques constructed images without regard for the multiple different facets of a neuron, creating inappropriate mixes of colors, parts of objects, scales, orientations, etc. Here, we introduce an algorithm that explicitly uncovers the multiple facets of each neuron by producing a synthetic visualization of each of the types of images that activate a neuron. We also introduce regularization methods that produce state-of-the-art results in terms of the interpretability of images obtained by activation maximization. By separately synthesizing each type of image a neuron fires in response to, the visualizations have more appropriate colors and coherent global structure. Multifaceted feature visualization thus provides a clearer and more comprehensive description of the role of each neuron.

AI led chess systems to a superhuman level, yet these systems heavily rely on black-box algorithms. This is unsustainable in ensuring transparency to the end-user, particularly when these systems are responsible for sensitive decision-making. Recent interpretability work has shown that the inner representations of Deep Neural Networks (DNNs) were fathomable and contained human-understandable concepts. Yet, these methods are seldom contextualised and are often based on a single hidden state, which makes them unable to interpret multi-step reasoning, e.g. planning. In this respect, we propose contrastive sparse autoencoders (CSAE), a novel framework for studying pairs of game trajectories. Using CSAE, we are able to extract and interpret concepts that are meaningful to the chess-agent plans. We primarily focused on a qualitative analysis of the CSAE features before proposing an automated feature taxonomy. Furthermore, to evaluate the quality of our trained CSAE, we devise sanity checks to wave spurious correlations in our results.

Deep neural networks have proved to be a very effective way to perform classification tasks. They excel when the input data is high dimensional, the relationship between the input and the output is complicated, and the number of labeled training examples is large. But it is hard to explain why a learned network makes a particular classification decision on a particular test case. This is due to their reliance on distributed hierarchical representations. If we could take the knowledge acquired by the neural net and express the same knowledge in a model that relies on hierarchical decisions instead, explaining a particular decision would be much easier. We describe a way of using a trained neural net to create a type of soft decision tree that generalizes better than one learned directly from the training data.

Ranking models lie at the heart of research on information retrieval (IR). During the past decades, different techniques have been proposed for constructing ranking models, from traditional heuristic methods, probabilistic methods, to modern machine learning methods. Recently, with the advance of deep learning technology, we have witnessed a growing body of work in applying shallow or deep neural networks to the ranking problem in IR, referred to as neural ranking models in this paper. The power of neural ranking models lies in the ability to learn from the raw text inputs for the ranking problem to avoid many limitations of hand-crafted features. Neural networks have sufficient capacity to model complicated tasks, which is needed to handle the complexity of relevance estimation in ranking. Since there have been a large variety of neural ranking models proposed, we believe it is the right time to summarize the current status, learn from existing methodologies, and gain some insights for future development. In contrast to existing reviews, in this survey, we will take a deep look into the neural ranking models from different dimensions to analyze their underlying assumptions, major design principles, and learning strategies. We compare these models through benchmark tasks to obtain a comprehensive empirical understanding of the existing techniques. We will also discuss what is missing in the current literature and what are the promising and desired future directions.

What is the computational model behind a Transformer? Where recurrent neural networks have direct parallels in finite state machines, allowing clear discussion and thought around architecture variants or trained models, Transformers have no such familiar parallel. In this paper we aim to change that, proposing a computational model for the transformer-encoder in the form of a programming language. We map the basic components of a transformer-encoder -- attention and feed-forward computation -- into simple primitives, around which we form a programming language: the Restricted Access Sequence Processing Language (RASP). We show how RASP can be used to program solutions to tasks that could conceivably be learned by a Transformer, and how a Transformer can be trained to mimic a RASP solution. In particular, we provide RASP programs for histograms, sorting, and Dyck-languages. We further use our model to relate their difficulty in terms of the number of required layers and attention heads: analyzing a RASP program implies a maximum number of heads and layers necessary to encode a task in a transformer. Finally, we see how insights gained from our abstraction might be used to explain phenomena seen in recent works.

Faithfully summarizing the knowledge encoded by a deep neural network (DNN) into a few symbolic primitive patterns without losing much information represents a core challenge in explainable AI. To this end, Ren et al. (2023c) have derived a series of theorems to prove that the inference score of a DNN can be explained as a small set of interactions between input variables. However, the lack of generalization power makes it still hard to consider such interactions as faithful primitive patterns encoded by the DNN. Therefore, given different DNNs trained for the same task, we develop a new method to extract interactions that are shared by these DNNs. Experiments show that the extracted interactions can better reflect common knowledge shared by different DNNs.

Despite the success of neural networks (NNs), there is still a concern among many over their "black box" nature. Why do they work? Here we present a simple analytic argument that NNs are in fact essentially polynomial regression models. This view will have various implications for NNs, e.g. providing an explanation for why convergence problems arise in NNs, and it gives rough guidance on avoiding overfitting. In addition, we use this phenomenon to predict and confirm a multicollinearity property of NNs not previously reported in the literature. Most importantly, given this loose correspondence, one may choose to routinely use polynomial models instead of NNs, thus avoiding some major problems of the latter, such as having to set many tuning parameters and dealing with convergence issues. We present a number of empirical results; in each case, the accuracy of the polynomial approach matches or exceeds that of NN approaches. A many-featured, open-source software package, polyreg, is available.

In this work, we propose a concise neural operator architecture for operator learning. Drawing an analogy with a conventional fully connected neural network, we define the neural operator as follows: the output of the i-th neuron in a nonlinear operator layer is defined by mathcal O_i(u) = sigmaleft( sum_j mathcal W_{ij} u + mathcal B_{ij}right). Here, mathcal W_{ij} denotes the bounded linear operator connecting j-th input neuron to i-th output neuron, and the bias mathcal B_{ij} takes the form of a function rather than a scalar. Given its new universal approximation property, the efficient parameterization of the bounded linear operators between two neurons (Banach spaces) plays a critical role. As a result, we introduce MgNO, utilizing multigrid structures to parameterize these linear operators between neurons. This approach offers both mathematical rigor and practical expressivity. Additionally, MgNO obviates the need for conventional lifting and projecting operators typically required in previous neural operators. Moreover, it seamlessly accommodates diverse boundary conditions. Our empirical observations reveal that MgNO exhibits superior ease of training compared to other CNN-based models, while also displaying a reduced susceptibility to overfitting when contrasted with spectral-type neural operators. We demonstrate the efficiency and accuracy of our method with consistently state-of-the-art performance on different types of partial differential equations (PDEs).

Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However, existing approaches either overlook the inherent permutation symmetry in the neural network or rely on intricate weight-sharing patterns to achieve equivariance, while ignoring the impact of the network architecture itself. In this work, we propose to represent neural networks as computational graphs of parameters, which allows us to harness powerful graph neural networks and transformers that preserve permutation symmetry. Consequently, our approach enables a single model to encode neural computational graphs with diverse architectures. We showcase the effectiveness of our method on a wide range of tasks, including classification and editing of implicit neural representations, predicting generalization performance, and learning to optimize, while consistently outperforming state-of-the-art methods. The source code is open-sourced at https://github.com/mkofinas/neural-graphs.

In this work we introduce malware detection from raw byte sequences as a fruitful research area to the larger machine learning community. Building a neural network for such a problem presents a number of interesting challenges that have not occurred in tasks such as image processing or NLP. In particular, we note that detection from raw bytes presents a sequence problem with over two million time steps and a problem where batch normalization appear to hinder the learning process. We present our initial work in building a solution to tackle this problem, which has linear complexity dependence on the sequence length, and allows for interpretable sub-regions of the binary to be identified. In doing so we will discuss the many challenges in building a neural network to process data at this scale, and the methods we used to work around them.

This paper studies the problem of training a two-layer ReLU network for binary classification using gradient flow with small initialization. We consider a training dataset with well-separated input vectors: Any pair of input data with the same label are positively correlated, and any pair with different labels are negatively correlated. Our analysis shows that, during the early phase of training, neurons in the first layer try to align with either the positive data or the negative data, depending on its corresponding weight on the second layer. A careful analysis of the neurons' directional dynamics allows us to provide an O(log n{mu}) upper bound on the time it takes for all neurons to achieve good alignment with the input data, where n is the number of data points and mu measures how well the data are separated. After the early alignment phase, the loss converges to zero at a O(1{t}) rate, and the weight matrix on the first layer is approximately low-rank. Numerical experiments on the MNIST dataset illustrate our theoretical findings.

While the successes of transformers across many domains are indisputable, accurate understanding of the learning mechanics is still largely lacking. Their capabilities have been probed on benchmarks which include a variety of structured and reasoning tasks -- but mathematical understanding is lagging substantially behind. Recent lines of work have begun studying representational aspects of this question: that is, the size/depth/complexity of attention-based networks to perform certain tasks. However, there is no guarantee the learning dynamics will converge to the constructions proposed. In our paper, we provide fine-grained mechanistic understanding of how transformers learn "semantic structure", understood as capturing co-occurrence structure of words. Precisely, we show, through a combination of experiments on synthetic data modeled by Latent Dirichlet Allocation (LDA), Wikipedia data, and mathematical analysis that the embedding layer and the self-attention layer encode the topical structure. In the former case, this manifests as higher average inner product of embeddings between same-topic words. In the latter, it manifests as higher average pairwise attention between same-topic words. The mathematical results involve several assumptions to make the analysis tractable, which we verify on data, and might be of independent interest as well.

We interpret the function of individual neurons in CLIP by automatically describing them using text. Analyzing the direct effects (i.e. the flow from a neuron through the residual stream to the output) or the indirect effects (overall contribution) fails to capture the neurons' function in CLIP. Therefore, we present the "second-order lens", analyzing the effect flowing from a neuron through the later attention heads, directly to the output. We find that these effects are highly selective: for each neuron, the effect is significant for <2% of the images. Moreover, each effect can be approximated by a single direction in the text-image space of CLIP. We describe neurons by decomposing these directions into sparse sets of text representations. The sets reveal polysemantic behavior - each neuron corresponds to multiple, often unrelated, concepts (e.g. ships and cars). Exploiting this neuron polysemy, we mass-produce "semantic" adversarial examples by generating images with concepts spuriously correlated to the incorrect class. Additionally, we use the second-order effects for zero-shot segmentation and attribute discovery in images. Our results indicate that a scalable understanding of neurons can be used for model deception and for introducing new model capabilities.

Recent advances in efficient sequence modeling have led to attention-free layers, such as Mamba, RWKV, and various gated RNNs, all featuring sub-quadratic complexity in sequence length and excellent scaling properties, enabling the construction of a new type of foundation models. In this paper, we present a unified view of these models, formulating such layers as implicit causal self-attention layers. The formulation includes most of their sub-components and is not limited to a specific part of the architecture. The framework compares the underlying mechanisms on similar grounds for different layers and provides a direct means for applying explainability methods. Our experiments show that our attention matrices and attribution method outperform an alternative and a more limited formulation that was recently proposed for Mamba. For the other architectures for which our method is the first to provide such a view, our method is effective and competitive in the relevant metrics compared to the results obtained by state-of-the-art transformer explainability methods. Our code is publicly available.

In a conversation or a dialogue process, attention and intention play intrinsic roles. This paper proposes a neural network based approach that models the attention and intention processes. It essentially consists of three recurrent networks. The encoder network is a word-level model representing source side sentences. The intention network is a recurrent network that models the dynamics of the intention process. The decoder network is a recurrent network produces responses to the input from the source side. It is a language model that is dependent on the intention and has an attention mechanism to attend to particular source side words, when predicting a symbol in the response. The model is trained end-to-end without labeling data. Experiments show that this model generates natural responses to user inputs.

Generating explanations for neural networks has become crucial for their applications in real-world with respect to reliability and trustworthiness. In natural language processing, existing methods usually provide important features which are words or phrases selected from an input text as an explanation, but ignore the interactions between them. It poses challenges for humans to interpret an explanation and connect it to model prediction. In this work, we build hierarchical explanations by detecting feature interactions. Such explanations visualize how words and phrases are combined at different levels of the hierarchy, which can help users understand the decision-making of black-box models. The proposed method is evaluated with three neural text classifiers (LSTM, CNN, and BERT) on two benchmark datasets, via both automatic and human evaluations. Experiments show the effectiveness of the proposed method in providing explanations that are both faithful to models and interpretable to humans.

Recent success in training deep neural networks have prompted active investigation into the features learned on their intermediate layers. Such research is difficult because it requires making sense of non-linear computations performed by millions of parameters, but valuable because it increases our ability to understand current models and create improved versions of them. In this paper we investigate the extent to which neural networks exhibit what we call convergent learning, which is when the representations learned by multiple nets converge to a set of features which are either individually similar between networks or where subsets of features span similar low-dimensional spaces. We propose a specific method of probing representations: training multiple networks and then comparing and contrasting their individual, learned representations at the level of neurons or groups of neurons. We begin research into this question using three techniques to approximately align different neural networks on a feature level: a bipartite matching approach that makes one-to-one assignments between neurons, a sparse prediction approach that finds one-to-many mappings, and a spectral clustering approach that finds many-to-many mappings. This initial investigation reveals a few previously unknown properties of neural networks, and we argue that future research into the question of convergent learning will yield many more. The insights described here include (1) that some features are learned reliably in multiple networks, yet other features are not consistently learned; (2) that units learn to span low-dimensional subspaces and, while these subspaces are common to multiple networks, the specific basis vectors learned are not; (3) that the representation codes show evidence of being a mix between a local code and slightly, but not fully, distributed codes across multiple units.

Neural network training relies on our ability to find "good" minimizers of highly non-convex loss functions. It is well-known that certain network architecture designs (e.g., skip connections) produce loss functions that train easier, and well-chosen training parameters (batch size, learning rate, optimizer) produce minimizers that generalize better. However, the reasons for these differences, and their effects on the underlying loss landscape, are not well understood. In this paper, we explore the structure of neural loss functions, and the effect of loss landscapes on generalization, using a range of visualization methods. First, we introduce a simple "filter normalization" method that helps us visualize loss function curvature and make meaningful side-by-side comparisons between loss functions. Then, using a variety of visualizations, we explore how network architecture affects the loss landscape, and how training parameters affect the shape of minimizers.

While neural networks are used for classification tasks across domains, a long-standing open problem in machine learning is determining whether neural networks trained using standard procedures are optimal for classification, i.e., whether such models minimize the probability of misclassification for arbitrary data distributions. In this work, we identify and construct an explicit set of neural network classifiers that achieve optimality. Since effective neural networks in practice are typically both wide and deep, we analyze infinitely wide networks that are also infinitely deep. In particular, using the recent connection between infinitely wide neural networks and Neural Tangent Kernels, we provide explicit activation functions that can be used to construct networks that achieve optimality. Interestingly, these activation functions are simple and easy to implement, yet differ from commonly used activations such as ReLU or sigmoid. More generally, we create a taxonomy of infinitely wide and deep networks and show that these models implement one of three well-known classifiers depending on the activation function used: (1) 1-nearest neighbor (model predictions are given by the label of the nearest training example); (2) majority vote (model predictions are given by the label of the class with greatest representation in the training set); or (3) singular kernel classifiers (a set of classifiers containing those that achieve optimality). Our results highlight the benefit of using deep networks for classification tasks, in contrast to regression tasks, where excessive depth is harmful.

Deep neural networks (DNNs) have been shown to outperform traditional machine learning algorithms in a broad variety of application domains due to their effectiveness in modeling complex problems and handling high-dimensional datasets. Many real-life datasets, however, are of increasingly high dimensionality, where a large number of features may be irrelevant for both supervised and unsupervised learning tasks. The inclusion of such features would not only introduce unwanted noise but also increase computational complexity. Furthermore, due to high non-linearity and dependency among a large number of features, DNN models tend to be unavoidably opaque and perceived as black-box methods because of their not well-understood internal functioning. Their algorithmic complexity is often simply beyond the capacities of humans to understand the interplay among myriads of hyperparameters. A well-interpretable model can identify statistically significant features and explain the way they affect the model's outcome. In this paper, we propose an efficient method to improve the interpretability of black-box models for classification tasks in the case of high-dimensional datasets. First, we train a black-box model on a high-dimensional dataset to learn the embeddings on which the classification is performed. To decompose the inner working principles of the black-box model and to identify top-k important features, we employ different probing and perturbing techniques. We then approximate the behavior of the black-box model by means of an interpretable surrogate model on the top-k feature space. Finally, we derive decision rules and local explanations from the surrogate model to explain individual decisions. Our approach outperforms state-of-the-art methods like TabNet and XGboost when tested on different datasets with varying dimensionality between 50 and 20,000 w.r.t metrics and explainability.

Neural network models have been very successful in natural language inference, with the best models reaching 90% accuracy in some benchmarks. However, the success of these models turns out to be largely benchmark specific. We show that models trained on a natural language inference dataset drawn from one benchmark fail to perform well in others, even if the notion of inference assumed in these benchmarks is the same or similar. We train six high performing neural network models on different datasets and show that each one of these has problems of generalizing when we replace the original test set with a test set taken from another corpus designed for the same task. In light of these results, we argue that most of the current neural network models are not able to generalize well in the task of natural language inference. We find that using large pre-trained language models helps with transfer learning when the datasets are similar enough. Our results also highlight that the current NLI datasets do not cover the different nuances of inference extensively enough.

Recent advances in interpretability suggest we can project weights and hidden states of transformer-based language models (LMs) to their vocabulary, a transformation that makes them human interpretable and enables us to assign semantics to what was seen only as numerical vectors. In this paper, we interpret LM attention heads and memory values, the vectors the models dynamically create and recall while processing a given input. By analyzing the tokens they represent through this projection, we identify patterns in the information flow inside the attention mechanism. Based on these discoveries, we create a tool to visualize a forward pass of Generative Pre-trained Transformers (GPTs) as an interactive flow graph, with nodes representing neurons or hidden states and edges representing the interactions between them. Our visualization simplifies huge amounts of data into easy-to-read plots that reflect why models output their results. We demonstrate the utility of our modeling by identifying the effect LM components have on the intermediate processing in the model before outputting a prediction. For instance, we discover that layer norms are used as semantic filters and find neurons that act as regularization vectors.

In this paper we propose to study generalization of neural networks on small algorithmically generated datasets. In this setting, questions about data efficiency, memorization, generalization, and speed of learning can be studied in great detail. In some situations we show that neural networks learn through a process of "grokking" a pattern in the data, improving generalization performance from random chance level to perfect generalization, and that this improvement in generalization can happen well past the point of overfitting. We also study generalization as a function of dataset size and find that smaller datasets require increasing amounts of optimization for generalization. We argue that these datasets provide a fertile ground for studying a poorly understood aspect of deep learning: generalization of overparametrized neural networks beyond memorization of the finite training dataset.

Neural networks for NLP are becoming increasingly complex and widespread, and there is a growing concern if these models are responsible to use. Explaining models helps to address the safety and ethical concerns and is essential for accountability. Interpretability serves to provide these explanations in terms that are understandable to humans. Additionally, post-hoc methods provide explanations after a model is learned and are generally model-agnostic. This survey provides a categorization of how recent post-hoc interpretability methods communicate explanations to humans, it discusses each method in-depth, and how they are validated, as the latter is often a common concern.

This work presents an analysis of the effectiveness of using standard shallow feed-forward networks to mimic the behavior of the attention mechanism in the original Transformer model, a state-of-the-art architecture for sequence-to-sequence tasks. We substitute key elements of the attention mechanism in the Transformer with simple feed-forward networks, trained using the original components via knowledge distillation. Our experiments, conducted on the IWSLT2017 dataset, reveal the capacity of these "attentionless Transformers" to rival the performance of the original architecture. Through rigorous ablation studies, and experimenting with various replacement network types and sizes, we offer insights that support the viability of our approach. This not only sheds light on the adaptability of shallow feed-forward networks in emulating attention mechanisms but also underscores their potential to streamline complex architectures for sequence-to-sequence tasks.

Grokking is the intriguing phenomenon where a model learns to generalize long after it has fit the training data. We show both analytically and numerically that grokking can surprisingly occur in linear networks performing linear tasks in a simple teacher-student setup with Gaussian inputs. In this setting, the full training dynamics is derived in terms of the training and generalization data covariance matrix. We present exact predictions on how the grokking time depends on input and output dimensionality, train sample size, regularization, and network initialization. We demonstrate that the sharp increase in generalization accuracy may not imply a transition from "memorization" to "understanding", but can simply be an artifact of the accuracy measure. We provide empirical verification for our calculations, along with preliminary results indicating that some predictions also hold for deeper networks, with non-linear activations.

Neural networks trained on datasets such as ImageNet have led to major advances in visual object classification. One obstacle that prevents networks from reasoning more deeply about complex scenes and situations, and from integrating visual knowledge with natural language, like humans do, is their lack of common sense knowledge about the physical world. Videos, unlike still images, contain a wealth of detailed information about the physical world. However, most labelled video datasets represent high-level concepts rather than detailed physical aspects about actions and scenes. In this work, we describe our ongoing collection of the "something-something" database of video prediction tasks whose solutions require a common sense understanding of the depicted situation. The database currently contains more than 100,000 videos across 174 classes, which are defined as caption-templates. We also describe the challenges in crowd-sourcing this data at scale.

There is an analogy that is often made between deep neural networks and actual brains, suggested by the nomenclature itself: the "neurons" in deep neural networks should correspond to neurons (or nerve cells, to avoid confusion) in the brain. We claim, however, that this analogy doesn't even type check: it is structurally flawed. In agreement with the slightly glib summary of Hebbian learning as "cells that fire together wire together", this article makes the case that the analogy should be different. Since the "neurons" in deep neural networks are managing the changing weights, they are more akin to the synapses in the brain; instead, it is the wires in deep neural networks that are more like nerve cells, in that they are what cause the information to flow. An intuition that nerve cells seem like more than mere wires is exactly right, and is justified by a precise category-theoretic analogy which we will explore in this article. Throughout, we will continue to highlight the error in equating artificial neurons with nerve cells by leaving "neuron" in quotes or by calling them artificial neurons. We will first explain how to view deep neural networks as nested dynamical systems with a very restricted sort of interaction pattern, and then explain a more general sort of interaction for dynamical systems that is useful throughout engineering, but which fails to adapt to changing circumstances. As mentioned, an analogy is then forced upon us by the mathematical formalism in which they are both embedded. We call the resulting encompassing generalization deeply interacting learning systems: they have complex interaction as in control theory, but adaptation to circumstances as in deep neural networks.

The utility of a learned neural representation depends on how well its geometry supports performance in downstream tasks. This geometry depends on the structure of the inputs, the structure of the target outputs, and the architecture of the network. By studying the learning dynamics of networks with one hidden layer, we discovered that the network's activation function has an unexpectedly strong impact on the representational geometry: Tanh networks tend to learn representations that reflect the structure of the target outputs, while ReLU networks retain more information about the structure of the raw inputs. This difference is consistently observed across a broad class of parameterized tasks in which we modulated the degree of alignment between the geometry of the task inputs and that of the task labels. We analyzed the learning dynamics in weight space and show how the differences between the networks with Tanh and ReLU nonlinearities arise from the asymmetric asymptotic behavior of ReLU, which leads feature neurons to specialize for different regions of input space. By contrast, feature neurons in Tanh networks tend to inherit the task label structure. Consequently, when the target outputs are low dimensional, Tanh networks generate neural representations that are more disentangled than those obtained with a ReLU nonlinearity. Our findings shed light on the interplay between input-output geometry, nonlinearity, and learned representations in neural networks.

We introduce a neural network with a recurrent attention model over a possibly large external memory. The architecture is a form of Memory Network (Weston et al., 2015) but unlike the model in that work, it is trained end-to-end, and hence requires significantly less supervision during training, making it more generally applicable in realistic settings. It can also be seen as an extension of RNNsearch to the case where multiple computational steps (hops) are performed per output symbol. The flexibility of the model allows us to apply it to tasks as diverse as (synthetic) question answering and to language modeling. For the former our approach is competitive with Memory Networks, but with less supervision. For the latter, on the Penn TreeBank and Text8 datasets our approach demonstrates comparable performance to RNNs and LSTMs. In both cases we show that the key concept of multiple computational hops yields improved results.

Nonlinear methods such as Deep Neural Networks (DNNs) are the gold standard for various challenging machine learning problems, e.g., image classification, natural language processing or human action recognition. Although these methods perform impressively well, they have a significant disadvantage, the lack of transparency, limiting the interpretability of the solution and thus the scope of application in practice. Especially DNNs act as black boxes due to their multilayer nonlinear structure. In this paper we introduce a novel methodology for interpreting generic multilayer neural networks by decomposing the network classification decision into contributions of its input elements. Although our focus is on image classification, the method is applicable to a broad set of input data, learning tasks and network architectures. Our method is based on deep Taylor decomposition and efficiently utilizes the structure of the network by backpropagating the explanations from the output to the input layer. We evaluate the proposed method empirically on the MNIST and ILSVRC data sets.

Neural Architecture Search (NAS) algorithms automate the task of finding optimal deep learning architectures given an initial search space of possible operations. Developing these search spaces is usually a manual affair with pre-optimized search spaces being more efficient, rather than searching from scratch. In this paper we present a new framework called Neural Architecture Type System (NeuralArTS) that categorizes the infinite set of network operations in a structured type system. We further demonstrate how NeuralArTS can be applied to convolutional layers and propose several future directions.

The performance of algorithms for neural architecture search strongly depends on the parametrization of the search space. We use contrastive learning to identify networks across different initializations based on their data Jacobians, and automatically produce the first architecture embeddings independent from the parametrization of the search space. Using our contrastive embeddings, we show that traditional black-box optimization algorithms, without modification, can reach state-of-the-art performance in Neural Architecture Search. As our method provides a unified embedding space, we perform for the first time transfer learning between search spaces. Finally, we show the evolution of embeddings during training, motivating future studies into using embeddings at different training stages to gain a deeper understanding of the networks in a search space.

Characterizing neural networks in terms of better-understood formal systems has the potential to yield new insights into the power and limitations of these networks. Doing so for transformers remains an active area of research. Bhattamishra and others have shown that transformer encoders are at least as expressive as a certain kind of counter machine, while Merrill and Sabharwal have shown that fixed-precision transformer encoders recognize only languages in uniform TC^0. We connect and strengthen these results by identifying a variant of first-order logic with counting quantifiers that is simultaneously an upper bound for fixed-precision transformer encoders and a lower bound for transformer encoders. This brings us much closer than before to an exact characterization of the languages that transformer encoders recognize.

Transformer layers, which use an alternating pattern of multi-head attention and multi-layer perceptron (MLP) layers, provide an effective tool for a variety of machine learning problems. As the transformer layers use residual connections to avoid the problem of vanishing gradients, they can be viewed as the numerical integration of a differential equation. In this extended abstract, we build upon this connection and propose a modification of the internal architecture of a transformer layer. The proposed model places the multi-head attention sublayer and the MLP sublayer parallel to each other. Our experiments show that this simple modification improves the performance of transformer networks in multiple tasks. Moreover, for the image classification task, we show that using neural ODE solvers with a sophisticated integration scheme further improves performance.

We demonstrate that architectures which traditionally are considered to be ill-suited for a task can be trained using inductive biases from another architecture. Networks are considered untrainable when they overfit, underfit, or converge to poor results even when tuning their hyperparameters. For example, plain fully connected networks overfit on object recognition while deep convolutional networks without residual connections underfit. The traditional answer is to change the architecture to impose some inductive bias, although what that bias is remains unknown. We introduce guidance, where a guide network guides a target network using a neural distance function. The target is optimized to perform well and to match its internal representations, layer-by-layer, to those of the guide; the guide is unchanged. If the guide is trained, this transfers over part of the architectural prior and knowledge of the guide to the target. If the guide is untrained, this transfers over only part of the architectural prior of the guide. In this manner, we can investigate what kinds of priors different architectures place on untrainable networks such as fully connected networks. We demonstrate that this method overcomes the immediate overfitting of fully connected networks on vision tasks, makes plain CNNs competitive to ResNets, closes much of the gap between plain vanilla RNNs and Transformers, and can even help Transformers learn tasks which RNNs can perform more easily. We also discover evidence that better initializations of fully connected networks likely exist to avoid overfitting. Our method provides a mathematical tool to investigate priors and architectures, and in the long term, may demystify the dark art of architecture creation, even perhaps turning architectures into a continuous optimizable parameter of the network.

The transformer is a neural network component that can be used to learn useful representations of sequences or sets of data-points. The transformer has driven recent advances in natural language processing, computer vision, and spatio-temporal modelling. There are many introductions to transformers, but most do not contain precise mathematical descriptions of the architecture and the intuitions behind the design choices are often also missing. Moreover, as research takes a winding path, the explanations for the components of the transformer can be idiosyncratic. In this note we aim for a mathematically precise, intuitive, and clean description of the transformer architecture. We will not discuss training as this is rather standard. We assume that the reader is familiar with fundamental topics in machine learning including multi-layer perceptrons, linear transformations, softmax functions and basic probability.

These handouts are designed for people who is just starting involved with the topic artificial neural networks. We show how it works a single artificial neuron (McCulloch & Pitt model), mathematically and graphically. We do explain the delta rule, a learning algorithm to find the neuron weights. We also present some examples in MATLAB/Octave. There are examples for classification task for lineal and non-lineal problems. At the end, we present an artificial neural network, a feed-forward neural network along its learning algorithm backpropagation. ----- Estos apuntes est\'an dise\~nados para personas que por primera vez se introducen en el tema de las redes neuronales artificiales. Se muestra el funcionamiento b\'asico de una neurona, matem\'aticamente y gr\'aficamente. Se explica la Regla Delta, algoritmo deaprendizaje para encontrar los pesos de una neurona. Tambi\'en se muestran ejemplos en MATLAB/Octave. Hay ejemplos para problemas de clasificaci\'on, para problemas lineales y no-lineales. En la parte final se muestra la arquitectura de red neuronal artificial conocida como backpropagation.

Neural network training can be accelerated when a learnable update rule is used in lieu of classic adaptive optimizers (e.g. Adam). However, learnable update rules can be costly and unstable to train and use. A simpler recently proposed approach to accelerate training is to use Adam for most of the optimization steps and periodically, only every few steps, nowcast (predict future) parameters. We improve this approach by Neuron interaction and Nowcasting (NiNo) networks. NiNo leverages neuron connectivity and graph neural networks to more accurately nowcast parameters by learning in a supervised way from a set of training trajectories over multiple tasks. We show that in some networks, such as Transformers, neuron connectivity is non-trivial. By accurately modeling neuron connectivity, we allow NiNo to accelerate Adam training by up to 50\% in vision and language tasks.

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks - neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

The weight matrix (WM) of a neural network (NN) is its program. The programs of many traditional NNs are learned through gradient descent in some error function, then remain fixed. The WM of a self-referential NN, however, can keep rapidly modifying all of itself during runtime. In principle, such NNs can meta-learn to learn, and meta-meta-learn to meta-learn to learn, and so on, in the sense of recursive self-improvement. While NN architectures potentially capable of implementing such behaviour have been proposed since the '90s, there have been few if any practical studies. Here we revisit such NNs, building upon recent successes of fast weight programmers and closely related linear Transformers. We propose a scalable self-referential WM (SRWM) that learns to use outer products and the delta update rule to modify itself. We evaluate our SRWM in supervised few-shot learning and in multi-task reinforcement learning with procedurally generated game environments. Our experiments demonstrate both practical applicability and competitive performance of the proposed SRWM. Our code is public.

This paper presents an unsupervised method to learn a neural network, namely an explainer, to interpret a pre-trained convolutional neural network (CNN), i.e., explaining knowledge representations hidden in middle conv-layers of the CNN. Given feature maps of a certain conv-layer of the CNN, the explainer performs like an auto-encoder, which first disentangles the feature maps into object-part features and then inverts object-part features back to features of higher conv-layers of the CNN. More specifically, the explainer contains interpretable conv-layers, where each filter disentangles the representation of a specific object part from chaotic input feature maps. As a paraphrase of CNN features, the disentangled representations of object parts help people understand the logic inside the CNN. We also learn the explainer to use object-part features to reconstruct features of higher CNN layers, in order to minimize loss of information during the feature disentanglement. More crucially, we learn the explainer via network distillation without using any annotations of sample labels, object parts, or textures for supervision. We have applied our method to different types of CNNs for evaluation, and explainers have significantly boosted the interpretability of CNN features.

Learning arguably involves the discovery and memorization of abstract rules. The aim of this paper is to study associative memory mechanisms. Our model is based on high-dimensional matrices consisting of outer products of embeddings, which relates to the inner layers of transformer language models. We derive precise scaling laws with respect to sample size and parameter size, and discuss the statistical efficiency of different estimators, including optimization-based algorithms. We provide extensive numerical experiments to validate and interpret theoretical results, including fine-grained visualizations of the stored memory associations.

Hypernetworks, neural networks that predict the parameters of another neural network, are powerful models that have been successfully used in diverse applications from image generation to multi-task learning. Unfortunately, existing hypernetworks are often challenging to train. Training typically converges far more slowly than for non-hypernetwork models, and the rate of convergence can be very sensitive to hyperparameter choices. In this work, we identify a fundamental and previously unidentified problem that contributes to the challenge of training hypernetworks: a magnitude proportionality between the inputs and outputs of the hypernetwork. We demonstrate both analytically and empirically that this can lead to unstable optimization, thereby slowing down convergence, and sometimes even preventing any learning. We present a simple solution to this problem using a revised hypernetwork formulation that we call Magnitude Invariant Parametrizations (MIP). We demonstrate the proposed solution on several hypernetwork tasks, where it consistently stabilizes training and achieves faster convergence. Furthermore, we perform a comprehensive ablation study including choices of activation function, normalization strategies, input dimensionality, and hypernetwork architecture; and find that MIP improves training in all scenarios. We provide easy-to-use code that can turn existing networks into MIP-based hypernetworks.

Teaching machines to read natural language documents remains an elusive challenge. Machine reading systems can be tested on their ability to answer questions posed on the contents of documents that they have seen, but until now large scale training and test datasets have been missing for this type of evaluation. In this work we define a new methodology that resolves this bottleneck and provides large scale supervised reading comprehension data. This allows us to develop a class of attention based deep neural networks that learn to read real documents and answer complex questions with minimal prior knowledge of language structure.