Daily Papers

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.

Recently we have witnessed the rapid development of video question answering models. However, most models can only handle simple videos in terms of temporal reasoning, and their performance tends to drop when answering temporal-reasoning questions on long and informative videos. To tackle this problem we propose STAIR, a Spatial-Temporal Reasoning model with Auditable Intermediate Results for video question answering. STAIR is a neural module network, which contains a program generator to decompose a given question into a hierarchical combination of several sub-tasks, and a set of lightweight neural modules to complete each of these sub-tasks. Though neural module networks are already widely studied on image-text tasks, applying them to videos is a non-trivial task, as reasoning on videos requires different abilities. In this paper, we define a set of basic video-text sub-tasks for video question answering and design a set of lightweight modules to complete them. Different from most prior works, modules of STAIR return intermediate outputs specific to their intentions instead of always returning attention maps, which makes it easier to interpret and collaborate with pre-trained models. We also introduce intermediate supervision to make these intermediate outputs more accurate. We conduct extensive experiments on several video question answering datasets under various settings to show STAIR's performance, explainability, compatibility with pre-trained models, and applicability when program annotations are not available. Code: https://github.com/yellow-binary-tree/STAIR

Existing methods for visual reasoning attempt to directly map inputs to outputs using black-box architectures without explicitly modeling the underlying reasoning processes. As a result, these black-box models often learn to exploit biases in the data rather than learning to perform visual reasoning. Inspired by module networks, this paper proposes a model for visual reasoning that consists of a program generator that constructs an explicit representation of the reasoning process to be performed, and an execution engine that executes the resulting program to produce an answer. Both the program generator and the execution engine are implemented by neural networks, and are trained using a combination of backpropagation and REINFORCE. Using the CLEVR benchmark for visual reasoning, we show that our model significantly outperforms strong baselines and generalizes better in a variety of settings.

Humans tend to decompose a sentence into different parts like sth do sth at someplace and then fill each part with certain content. Inspired by this, we follow the principle of modular design to propose a novel image captioner: learning to Collocate Visual-Linguistic Neural Modules (CVLNM). Unlike the widely used neural module networks in VQA, where the language (\ie, question) is fully observable, the task of collocating visual-linguistic modules is more challenging. This is because the language is only partially observable, for which we need to dynamically collocate the modules during the process of image captioning. To sum up, we make the following technical contributions to design and train our CVLNM: 1) distinguishable module design -- four modules in the encoder including one linguistic module for function words and three visual modules for different content words (\ie, noun, adjective, and verb) and another linguistic one in the decoder for commonsense reasoning, 2) a self-attention based module controller for robustifying the visual reasoning, 3) a part-of-speech based syntax loss imposed on the module controller for further regularizing the training of our CVLNM. Extensive experiments on the MS-COCO dataset show that our CVLNM is more effective, \eg, achieving a new state-of-the-art 129.5 CIDEr-D, and more robust, \eg, being less likely to overfit to dataset bias and suffering less when fewer training samples are available. Codes are available at https://github.com/GCYZSL/CVLMN

We do not speak word by word from scratch; our brain quickly structures a pattern like sth do sth at someplace and then fill in the detailed descriptions. To render existing encoder-decoder image captioners such human-like reasoning, we propose a novel framework: learning to Collocate Neural Modules (CNM), to generate the `inner pattern' connecting visual encoder and language decoder. Unlike the widely-used neural module networks in visual Q\&A, where the language (ie, question) is fully observable, CNM for captioning is more challenging as the language is being generated and thus is partially observable. To this end, we make the following technical contributions for CNM training: 1) compact module design --- one for function words and three for visual content words (eg, noun, adjective, and verb), 2) soft module fusion and multi-step module execution, robustifying the visual reasoning in partial observation, 3) a linguistic loss for module controller being faithful to part-of-speech collocations (eg, adjective is before noun). Extensive experiments on the challenging MS-COCO image captioning benchmark validate the effectiveness of our CNM image captioner. In particular, CNM achieves a new state-of-the-art 127.9 CIDEr-D on Karpathy split and a single-model 126.0 c40 on the official server. CNM is also robust to few training samples, eg, by training only one sentence per image, CNM can halve the performance loss compared to a strong baseline.

Modern convolutional networks are not shift-invariant, as small input shifts or translations can cause drastic changes in the output. Commonly used downsampling methods, such as max-pooling, strided-convolution, and average-pooling, ignore the sampling theorem. The well-known signal processing fix is anti-aliasing by low-pass filtering before downsampling. However, simply inserting this module into deep networks degrades performance; as a result, it is seldomly used today. We show that when integrated correctly, it is compatible with existing architectural components, such as max-pooling and strided-convolution. We observe increased accuracy in ImageNet classification, across several commonly-used architectures, such as ResNet, DenseNet, and MobileNet, indicating effective regularization. Furthermore, we observe better generalization, in terms of stability and robustness to input corruptions. Our results demonstrate that this classical signal processing technique has been undeservingly overlooked in modern deep networks. Code and anti-aliased versions of popular networks are available at https://richzhang.github.io/antialiased-cnns/ .

We design a new family of hybrid CNN-ViT neural networks, named FasterViT, with a focus on high image throughput for computer vision (CV) applications. FasterViT combines the benefits of fast local representation learning in CNNs and global modeling properties in ViT. Our newly introduced Hierarchical Attention (HAT) approach decomposes global self-attention with quadratic complexity into a multi-level attention with reduced computational costs. We benefit from efficient window-based self-attention. Each window has access to dedicated carrier tokens that participate in local and global representation learning. At a high level, global self-attentions enable the efficient cross-window communication at lower costs. FasterViT achieves a SOTA Pareto-front in terms of accuracy \vs image throughput. We have extensively validated its effectiveness on various CV tasks including classification, object detection and segmentation. We also show that HAT can be used as a plug-and-play module for existing networks and enhance them. We further demonstrate significantly faster and more accurate performance than competitive counterparts for images with high resolution. Code is available at https://github.com/NVlabs/FasterViT.

The capability of the self-attention mechanism to model the long-range dependencies has catapulted its deployment in vision models. Unlike convolution operators, self-attention offers infinite receptive field and enables compute-efficient modeling of global dependencies. However, the existing state-of-the-art attention mechanisms incur high compute and/or parameter overheads, and hence unfit for compact convolutional neural networks (CNNs). In this work, we propose a simple yet effective "Ultra-Lightweight Subspace Attention Mechanism" (ULSAM), which infers different attention maps for each feature map subspace. We argue that leaning separate attention maps for each feature subspace enables multi-scale and multi-frequency feature representation, which is more desirable for fine-grained image classification. Our method of subspace attention is orthogonal and complementary to the existing state-of-the-arts attention mechanisms used in vision models. ULSAM is end-to-end trainable and can be deployed as a plug-and-play module in the pre-existing compact CNNs. Notably, our work is the first attempt that uses a subspace attention mechanism to increase the efficiency of compact CNNs. To show the efficacy of ULSAM, we perform experiments with MobileNet-V1 and MobileNet-V2 as backbone architectures on ImageNet-1K and three fine-grained image classification datasets. We achieve approx13% and approx25% reduction in both the FLOPs and parameter counts of MobileNet-V2 with a 0.27% and more than 1% improvement in top-1 accuracy on the ImageNet-1K and fine-grained image classification datasets (respectively). Code and trained models are available at https://github.com/Nandan91/ULSAM.

Transfer learning has recently become the dominant paradigm of machine learning. Pre-trained models fine-tuned for downstream tasks achieve better performance with fewer labelled examples. Nonetheless, it remains unclear how to develop models that specialise towards multiple tasks without incurring negative interference and that generalise systematically to non-identically distributed tasks. Modular deep learning has emerged as a promising solution to these challenges. In this framework, units of computation are often implemented as autonomous parameter-efficient modules. Information is conditionally routed to a subset of modules and subsequently aggregated. These properties enable positive transfer and systematic generalisation by separating computation from routing and updating modules locally. We offer a survey of modular architectures, providing a unified view over several threads of research that evolved independently in the scientific literature. Moreover, we explore various additional purposes of modularity, including scaling language models, causal inference, programme induction, and planning in reinforcement learning. Finally, we report various concrete applications where modularity has been successfully deployed such as cross-lingual and cross-modal knowledge transfer. Related talks and projects to this survey, are available at https://www.modulardeeplearning.com/.

Convolutional Neural Networks define an exceptionally powerful class of models, but are still limited by the lack of ability to be spatially invariant to the input data in a computationally and parameter efficient manner. In this work we introduce a new learnable module, the Spatial Transformer, which explicitly allows the spatial manipulation of data within the network. This differentiable module can be inserted into existing convolutional architectures, giving neural networks the ability to actively spatially transform feature maps, conditional on the feature map itself, without any extra training supervision or modification to the optimisation process. We show that the use of spatial transformers results in models which learn invariance to translation, scale, rotation and more generic warping, resulting in state-of-the-art performance on several benchmarks, and for a number of classes of transformations.

Recently, recommender systems have been able to emit substantially improved recommendations by leveraging user-provided reviews. Existing methods typically merge all reviews of a given user or item into a long document, and then process user and item documents in the same manner. In practice, however, these two sets of reviews are notably different: users' reviews reflect a variety of items that they have bought and are hence very heterogeneous in their topics, while an item's reviews pertain only to that single item and are thus topically homogeneous. In this work, we develop a novel neural network model that properly accounts for this important difference by means of asymmetric attentive modules. The user module learns to attend to only those signals that are relevant with respect to the target item, whereas the item module learns to extract the most salient contents with regard to properties of the item. Our multi-hierarchical paradigm accounts for the fact that neither are all reviews equally useful, nor are all sentences within each review equally pertinent. Extensive experimental results on a variety of real datasets demonstrate the effectiveness of our method.

Relational reasoning is a central component of generally intelligent behavior, but has proven difficult for neural networks to learn. In this paper we describe how to use Relation Networks (RNs) as a simple plug-and-play module to solve problems that fundamentally hinge on relational reasoning. We tested RN-augmented networks on three tasks: visual question answering using a challenging dataset called CLEVR, on which we achieve state-of-the-art, super-human performance; text-based question answering using the bAbI suite of tasks; and complex reasoning about dynamic physical systems. Then, using a curated dataset called Sort-of-CLEVR we show that powerful convolutional networks do not have a general capacity to solve relational questions, but can gain this capacity when augmented with RNs. Our work shows how a deep learning architecture equipped with an RN module can implicitly discover and learn to reason about entities and their relations.

Graph convolutional networks (GCNs) enable end-to-end learning on graph structured data. However, many works assume a given graph structure. When the input graph is noisy or unavailable, one approach is to construct or learn a latent graph structure. These methods typically fix the choice of node degree for the entire graph, which is suboptimal. Instead, we propose a novel end-to-end differentiable graph generator which builds graph topologies where each node selects both its neighborhood and its size. Our module can be readily integrated into existing pipelines involving graph convolution operations, replacing the predetermined or existing adjacency matrix with one that is learned, and optimized, as part of the general objective. As such it is applicable to any GCN. We integrate our module into trajectory prediction, point cloud classification and node classification pipelines resulting in improved accuracy over other structure-learning methods across a wide range of datasets and GCN backbones.

Designing a lightweight and robust portrait segmentation algorithm is an important task for a wide range of face applications. However, the problem has been considered as a subset of the object segmentation problem and less handled in the semantic segmentation field. Obviously, portrait segmentation has its unique requirements. First, because the portrait segmentation is performed in the middle of a whole process of many real-world applications, it requires extremely lightweight models. Second, there has not been any public datasets in this domain that contain a sufficient number of images with unbiased statistics. To solve the first problem, we introduce the new extremely lightweight portrait segmentation model SINet, containing an information blocking decoder and spatial squeeze modules. The information blocking decoder uses confidence estimates to recover local spatial information without spoiling global consistency. The spatial squeeze module uses multiple receptive fields to cope with various sizes of consistency in the image. To tackle the second problem, we propose a simple method to create additional portrait segmentation data which can improve accuracy on the EG1800 dataset. In our qualitative and quantitative analysis on the EG1800 dataset, we show that our method outperforms various existing lightweight segmentation models. Our method reduces the number of parameters from 2.1M to 86.9K (around 95.9% reduction), while maintaining the accuracy under an 1% margin from the state-of-the-art portrait segmentation method. We also show our model is successfully executed on a real mobile device with 100.6 FPS. In addition, we demonstrate that our method can be used for general semantic segmentation on the Cityscapes dataset. The code and dataset are available in https://github.com/HYOJINPARK/ExtPortraitSeg .

Unprecedented access to multi-temporal satellite imagery has opened new perspectives for a variety of Earth observation tasks. Among them, pixel-precise panoptic segmentation of agricultural parcels has major economic and environmental implications. While researchers have explored this problem for single images, we argue that the complex temporal patterns of crop phenology are better addressed with temporal sequences of images. In this paper, we present the first end-to-end, single-stage method for panoptic segmentation of Satellite Image Time Series (SITS). This module can be combined with our novel image sequence encoding network which relies on temporal self-attention to extract rich and adaptive multi-scale spatio-temporal features. We also introduce PASTIS, the first open-access SITS dataset with panoptic annotations. We demonstrate the superiority of our encoder for semantic segmentation against multiple competing architectures, and set up the first state-of-the-art of panoptic segmentation of SITS. Our implementation and PASTIS are publicly available.

Unsupervised domain adaptation (UDA) for person re-identification is challenging because of the huge gap between the source and target domain. A typical self-training method is to use pseudo-labels generated by clustering algorithms to iteratively optimize the model on the target domain. However, a drawback to this is that noisy pseudo-labels generally cause trouble in learning. To address this problem, a mutual learning method by dual networks has been developed to produce reliable soft labels. However, as the two neural networks gradually converge, their complementarity is weakened and they likely become biased towards the same kind of noise. This paper proposes a novel light-weight module, the Attentive WaveBlock (AWB), which can be integrated into the dual networks of mutual learning to enhance the complementarity and further depress noise in the pseudo-labels. Specifically, we first introduce a parameter-free module, the WaveBlock, which creates a difference between features learned by two networks by waving blocks of feature maps differently. Then, an attention mechanism is leveraged to enlarge the difference created and discover more complementary features. Furthermore, two kinds of combination strategies, i.e. pre-attention and post-attention, are explored. Experiments demonstrate that the proposed method achieves state-of-the-art performance with significant improvements on multiple UDA person re-identification tasks. We also prove the generality of the proposed method by applying it to vehicle re-identification and image classification tasks. Our codes and models are available at https://github.com/WangWenhao0716/Attentive-WaveBlock.

We propose a novel method for unsupervised image-to-image translation, which incorporates a new attention module and a new learnable normalization function in an end-to-end manner. The attention module guides our model to focus on more important regions distinguishing between source and target domains based on the attention map obtained by the auxiliary classifier. Unlike previous attention-based method which cannot handle the geometric changes between domains, our model can translate both images requiring holistic changes and images requiring large shape changes. Moreover, our new AdaLIN (Adaptive Layer-Instance Normalization) function helps our attention-guided model to flexibly control the amount of change in shape and texture by learned parameters depending on datasets. Experimental results show the superiority of the proposed method compared to the existing state-of-the-art models with a fixed network architecture and hyper-parameters. Our code and datasets are available at https://github.com/taki0112/UGATIT or https://github.com/znxlwm/UGATIT-pytorch.

We develop a fast, tractable technique called Net-Trim for simplifying a trained neural network. The method is a convex post-processing module, which prunes (sparsifies) a trained network layer by layer, while preserving the internal responses. We present a comprehensive analysis of Net-Trim from both the algorithmic and sample complexity standpoints, centered on a fast, scalable convex optimization program. Our analysis includes consistency results between the initial and retrained models before and after Net-Trim application and guarantees on the number of training samples needed to discover a network that can be expressed using a certain number of nonzero terms. Specifically, if there is a set of weights that uses at most s terms that can re-create the layer outputs from the layer inputs, we can find these weights from O(slog N/s) samples, where N is the input size. These theoretical results are similar to those for sparse regression using the Lasso, and our analysis uses some of the same recently-developed tools (namely recent results on the concentration of measure and convex analysis). Finally, we propose an algorithmic framework based on the alternating direction method of multipliers (ADMM), which allows a fast and simple implementation of Net-Trim for network pruning and compression.

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.

Modular neural architectures are gaining increasing attention due to their powerful capability for generalization and sample-efficient adaptation to new domains. However, training modular models, particularly in the early stages, poses challenges due to the optimization difficulties arising from their intrinsic sparse connectivity. Leveraging the knowledge from monolithic models, using techniques such as knowledge distillation, is likely to facilitate the training of modular models and enable them to integrate knowledge from multiple models pretrained on diverse sources. Nevertheless, conventional knowledge distillation approaches are not tailored to modular models and can fail when directly applied due to the unique architectures and the enormous number of parameters involved. Motivated by these challenges, we propose a general module-to-module knowledge distillation (m2mKD) method for transferring knowledge between modules. Our approach involves teacher modules split from a pretrained monolithic model, and student modules of a modular model. m2mKD separately combines these modules with a shared meta model and encourages the student module to mimic the behaviour of the teacher module. We evaluate the effectiveness of m2mKD on two distinct modular neural architectures: Neural Attentive Circuits (NACs) and Vision Mixture-of-Experts (V-MoE). By applying m2mKD to NACs, we achieve significant improvements in IID accuracy on Tiny-ImageNet (up to 5.6%) and OOD robustness on Tiny-ImageNet-R (up to 4.2%). On average, we observe a 1% gain in both ImageNet and ImageNet-R. The V-MoE-Base model trained using m2mKD also achieves 3.5% higher accuracy than end-to-end training on ImageNet. The experimental results demonstrate that our method offers a promising solution for connecting modular networks with pretrained monolithic models. Code is available at https://github.com/kamanphoebe/m2mKD.

LiDAR segmentation has become a crucial component in advanced autonomous driving systems. Recent range-view LiDAR segmentation approaches show promise for real-time processing. However, they inevitably suffer from corrupted contextual information and rely heavily on post-processing techniques for prediction refinement. In this work, we propose FRNet, a simple yet powerful method aimed at restoring the contextual information of range image pixels using corresponding frustum LiDAR points. Firstly, a frustum feature encoder module is used to extract per-point features within the frustum region, which preserves scene consistency and is crucial for point-level predictions. Next, a frustum-point fusion module is introduced to update per-point features hierarchically, enabling each point to extract more surrounding information via the frustum features. Finally, a head fusion module is used to fuse features at different levels for final semantic prediction. Extensive experiments conducted on four popular LiDAR segmentation benchmarks under various task setups demonstrate the superiority of FRNet. Notably, FRNet achieves 73.3% and 82.5% mIoU scores on the testing sets of SemanticKITTI and nuScenes. While achieving competitive performance, FRNet operates 5 times faster than state-of-the-art approaches. Such high efficiency opens up new possibilities for more scalable LiDAR segmentation. The code has been made publicly available at https://github.com/Xiangxu-0103/FRNet.

Anomaly detection on attributed networks is widely used in online shopping, financial transactions, communication networks, and so on. However, most existing works trying to detect anomalies on attributed networks only consider a single kind of interaction, so they cannot deal with various kinds of interactions on multi-view attributed networks. It remains a challenging task to jointly consider all different kinds of interactions and detect anomalous instances on multi-view attributed networks. In this paper, we propose a graph convolution-based framework, named AnomMAN, to detect Anomaly on Multi-view Attributed Networks. To jointly consider attributes and all kinds of interactions on multi-view attributed networks, we use the attention mechanism to define the importance of all views in networks. Since the low-pass characteristic of graph convolution operation filters out most high-frequency signals (aonmaly signals), it cannot be directly applied to anomaly detection tasks. AnomMAN introduces the graph auto-encoder module to turn the disadvantage of low-pass features into an advantage. According to experiments on real-world datasets, AnomMAN outperforms the state-of-the-art models and two variants of our proposed model.

Mental health is a critical issue in modern society, and mental disorders could sometimes turn to suicidal ideation without effective treatment. Early detection of mental disorders and suicidal ideation from social content provides a potential way for effective social intervention. However, classifying suicidal ideation and other mental disorders is challenging as they share similar patterns in language usage and sentimental polarity. This paper enhances text representation with lexicon-based sentiment scores and latent topics and proposes using relation networks to detect suicidal ideation and mental disorders with related risk indicators. The relation module is further equipped with the attention mechanism to prioritize more critical relational features. Through experiments on three real-world datasets, our model outperforms most of its counterparts.

Recently, channel attention mechanism has demonstrated to offer great potential in improving the performance of deep convolutional neural networks (CNNs). However, most existing methods dedicate to developing more sophisticated attention modules for achieving better performance, which inevitably increase model complexity. To overcome the paradox of performance and complexity trade-off, this paper proposes an Efficient Channel Attention (ECA) module, which only involves a handful of parameters while bringing clear performance gain. By dissecting the channel attention module in SENet, we empirically show avoiding dimensionality reduction is important for learning channel attention, and appropriate cross-channel interaction can preserve performance while significantly decreasing model complexity. Therefore, we propose a local cross-channel interaction strategy without dimensionality reduction, which can be efficiently implemented via 1D convolution. Furthermore, we develop a method to adaptively select kernel size of 1D convolution, determining coverage of local cross-channel interaction. The proposed ECA module is efficient yet effective, e.g., the parameters and computations of our modules against backbone of ResNet50 are 80 vs. 24.37M and 4.7e-4 GFLOPs vs. 3.86 GFLOPs, respectively, and the performance boost is more than 2% in terms of Top-1 accuracy. We extensively evaluate our ECA module on image classification, object detection and instance segmentation with backbones of ResNets and MobileNetV2. The experimental results show our module is more efficient while performing favorably against its counterparts.

Textual overlays are often used in social media videos as people who watch them without the sound would otherwise miss essential information conveyed in the audio stream. This is why extraction of those overlays can serve as an important meta-data source, e.g. for content classification or retrieval tasks. In this work, we present a robust method for extracting textual overlays from videos that builds up on multiple neural network architectures. The proposed solution relies on several processing steps: keyframe extraction, text detection and text recognition. The main component of our system, i.e. the text recognition module, is inspired by a convolutional recurrent neural network architecture and we improve its performance using synthetically generated dataset of over 600,000 images with text prepared by authors specifically for this task. We also develop a filtering method that reduces the amount of overlapping text phrases using Levenshtein distance and further boosts system's performance. The final accuracy of our solution reaches over 80A% and is au pair with state-of-the-art methods.

Neural network pruning is an essential technique for reducing the size and complexity of deep neural networks, enabling large-scale models on devices with limited resources. However, existing pruning approaches heavily rely on training data for guiding the pruning strategies, making them ineffective for federated learning over distributed and confidential datasets. Additionally, the memory- and computation-intensive pruning process becomes infeasible for recourse-constrained devices in federated learning. To address these challenges, we propose FedTiny, a distributed pruning framework for federated learning that generates specialized tiny models for memory- and computing-constrained devices. We introduce two key modules in FedTiny to adaptively search coarse- and finer-pruned specialized models to fit deployment scenarios with sparse and cheap local computation. First, an adaptive batch normalization selection module is designed to mitigate biases in pruning caused by the heterogeneity of local data. Second, a lightweight progressive pruning module aims to finer prune the models under strict memory and computational budgets, allowing the pruning policy for each layer to be gradually determined rather than evaluating the overall model structure. The experimental results demonstrate the effectiveness of FedTiny, which outperforms state-of-the-art approaches, particularly when compressing deep models to extremely sparse tiny models. FedTiny achieves an accuracy improvement of 2.61% while significantly reducing the computational cost by 95.91% and the memory footprint by 94.01% compared to state-of-the-art methods.

Feature reuse has been a key technique in light-weight convolutional neural networks (CNNs) design. Current methods usually utilize a concatenation operator to keep large channel numbers cheaply (thus large network capacity) by reusing feature maps from other layers. Although concatenation is parameters- and FLOPs-free, its computational cost on hardware devices is non-negligible. To address this, this paper provides a new perspective to realize feature reuse via structural re-parameterization technique. A novel hardware-efficient RepGhost module is proposed for implicit feature reuse via re-parameterization, instead of using concatenation operator. Based on the RepGhost module, we develop our efficient RepGhost bottleneck and RepGhostNet. Experiments on ImageNet and COCO benchmarks demonstrate that the proposed RepGhostNet is much more effective and efficient than GhostNet and MobileNetV3 on mobile devices. Specially, our RepGhostNet surpasses GhostNet 0.5x by 2.5% Top-1 accuracy on ImageNet dataset with less parameters and comparable latency on an ARM-based mobile phone.

Vulnerability identification is crucial to protect the software systems from attacks for cyber security. It is especially important to localize the vulnerable functions among the source code to facilitate the fix. However, it is a challenging and tedious process, and also requires specialized security expertise. Inspired by the work on manually-defined patterns of vulnerabilities from various code representation graphs and the recent advance on graph neural networks, we propose Devign, a general graph neural network based model for graph-level classification through learning on a rich set of code semantic representations. It includes a novel Conv module to efficiently extract useful features in the learned rich node representations for graph-level classification. The model is trained over manually labeled datasets built on 4 diversified large-scale open-source C projects that incorporate high complexity and variety of real source code instead of synthesis code used in previous works. The results of the extensive evaluation on the datasets demonstrate that Devign outperforms the state of the arts significantly with an average of 10.51% higher accuracy and 8.68\% F1 score, increases averagely 4.66% accuracy and 6.37% F1 by the Conv module.

This paper is concerned with learning to solve tasks that require a chain of interdependent steps of relational inference, like answering complex questions about the relationships between objects, or solving puzzles where the smaller elements of a solution mutually constrain each other. We introduce the recurrent relational network, a general purpose module that operates on a graph representation of objects. As a generalization of Santoro et al. [2017]'s relational network, it can augment any neural network model with the capacity to do many-step relational reasoning. We achieve state of the art results on the bAbI textual question-answering dataset with the recurrent relational network, consistently solving 20/20 tasks. As bAbI is not particularly challenging from a relational reasoning point of view, we introduce Pretty-CLEVR, a new diagnostic dataset for relational reasoning. In the Pretty-CLEVR set-up, we can vary the question to control for the number of relational reasoning steps that are required to obtain the answer. Using Pretty-CLEVR, we probe the limitations of multi-layer perceptrons, relational and recurrent relational networks. Finally, we show how recurrent relational networks can learn to solve Sudoku puzzles from supervised training data, a challenging task requiring upwards of 64 steps of relational reasoning. We achieve state-of-the-art results amongst comparable methods by solving 96.6% of the hardest Sudoku puzzles.

Fully convolutional neural networks (F-CNNs) have set the state-of-the-art in image segmentation for a plethora of applications. Architectural innovations within F-CNNs have mainly focused on improving spatial encoding or network connectivity to aid gradient flow. In this paper, we explore an alternate direction of recalibrating the feature maps adaptively, to boost meaningful features, while suppressing weak ones. We draw inspiration from the recently proposed squeeze & excitation (SE) module for channel recalibration of feature maps for image classification. Towards this end, we introduce three variants of SE modules for image segmentation, (i) squeezing spatially and exciting channel-wise (cSE), (ii) squeezing channel-wise and exciting spatially (sSE) and (iii) concurrent spatial and channel squeeze & excitation (scSE). We effectively incorporate these SE modules within three different state-of-the-art F-CNNs (DenseNet, SD-Net, U-Net) and observe consistent improvement of performance across all architectures, while minimally effecting model complexity. Evaluations are performed on two challenging applications: whole brain segmentation on MRI scans (Multi-Atlas Labelling Challenge Dataset) and organ segmentation on whole body contrast enhanced CT scans (Visceral Dataset).

Memory-based Dynamic Graph Neural Networks (MDGNNs) are a family of dynamic graph neural networks that leverage a memory module to extract, distill, and memorize long-term temporal dependencies, leading to superior performance compared to memory-less counterparts. However, training MDGNNs faces the challenge of handling entangled temporal and structural dependencies, requiring sequential and chronological processing of data sequences to capture accurate temporal patterns. During the batch training, the temporal data points within the same batch will be processed in parallel, while their temporal dependencies are neglected. This issue is referred to as temporal discontinuity and restricts the effective temporal batch size, limiting data parallelism and reducing MDGNNs' flexibility in industrial applications. This paper studies the efficient training of MDGNNs at scale, focusing on the temporal discontinuity in training MDGNNs with large temporal batch sizes. We first conduct a theoretical study on the impact of temporal batch size on the convergence of MDGNN training. Based on the analysis, we propose PRES, an iterative prediction-correction scheme combined with a memory coherence learning objective to mitigate the effect of temporal discontinuity, enabling MDGNNs to be trained with significantly larger temporal batches without sacrificing generalization performance. Experimental results demonstrate that our approach enables up to a 4x larger temporal batch (3.4x speed-up) during MDGNN training.

This article introduces a sliding window model for defocus deblurring that achieves the best performance to date with extremely low memory usage. Named Swintormer, the method utilizes a diffusion model to generate latent prior features that assist in restoring more detailed images. It also extends the sliding window strategy to specialized Transformer blocks for efficient inference. Additionally, we have further optimized Multiply-Accumulate operations (Macs). Compared to the currently top-performing GRL method, our Swintormer model drastically reduces computational complexity from 140.35 GMACs to 8.02 GMacs, while also improving the Signal-to-Noise Ratio (SNR) for defocus deblurring from 27.04 dB to 27.07 dB. This new method allows for the processing of higher resolution images on devices with limited memory, significantly expanding potential application scenarios. The article concludes with an ablation study that provides an in-depth analysis of the impact of each network module on final performance. The source code and model will be available at the following website: https://github.com/bnm6900030/swintormer.

Latent Graph Inference (LGI) relaxed the reliance of Graph Neural Networks (GNNs) on a given graph topology by dynamically learning it. However, most of LGI methods assume to have a (noisy, incomplete, improvable, ...) input graph to rewire and can solely learn regular graph topologies. In the wake of the success of Topological Deep Learning (TDL), we study Latent Topology Inference (LTI) for learning higher-order cell complexes (with sparse and not regular topology) describing multi-way interactions between data points. To this aim, we introduce the Differentiable Cell Complex Module (DCM), a novel learnable function that computes cell probabilities in the complex to improve the downstream task. We show how to integrate DCM with cell complex message passing networks layers and train it in a end-to-end fashion, thanks to a two-step inference procedure that avoids an exhaustive search across all possible cells in the input, thus maintaining scalability. Our model is tested on several homophilic and heterophilic graph datasets and it is shown to outperform other state-of-the-art techniques, offering significant improvements especially in cases where an input graph is not provided.

We present a Non-parametric Network for 3D point cloud analysis, Point-NN, which consists of purely non-learnable components: farthest point sampling (FPS), k-nearest neighbors (k-NN), and pooling operations, with trigonometric functions. Surprisingly, it performs well on various 3D tasks, requiring no parameters or training, and even surpasses existing fully trained models. Starting from this basic non-parametric model, we propose two extensions. First, Point-NN can serve as a base architectural framework to construct Parametric Networks by simply inserting linear layers on top. Given the superior non-parametric foundation, the derived Point-PN exhibits a high performance-efficiency trade-off with only a few learnable parameters. Second, Point-NN can be regarded as a plug-and-play module for the already trained 3D models during inference. Point-NN captures the complementary geometric knowledge and enhances existing methods for different 3D benchmarks without re-training. We hope our work may cast a light on the community for understanding 3D point clouds with non-parametric methods. Code is available at https://github.com/ZrrSkywalker/Point-NN.

Graph convolutional networks (GCNs) are the most commonly used methods for skeleton-based action recognition and have achieved remarkable performance. Generating adjacency matrices with semantically meaningful edges is particularly important for this task, but extracting such edges is challenging problem. To solve this, we propose a hierarchically decomposed graph convolutional network (HD-GCN) architecture with a novel hierarchically decomposed graph (HD-Graph). The proposed HD-GCN effectively decomposes every joint node into several sets to extract major structurally adjacent and distant edges, and uses them to construct an HD-Graph containing those edges in the same semantic spaces of a human skeleton. In addition, we introduce an attention-guided hierarchy aggregation (A-HA) module to highlight the dominant hierarchical edge sets of the HD-Graph. Furthermore, we apply a new six-way ensemble method, which uses only joint and bone stream without any motion stream. The proposed model is evaluated and achieves state-of-the-art performance on four large, popular datasets. Finally, we demonstrate the effectiveness of our model with various comparative experiments.

Depth estimation from a single image is an important task that can be applied to various fields in computer vision, and has grown rapidly with the development of convolutional neural networks. In this paper, we propose a novel structure and training strategy for monocular depth estimation to further improve the prediction accuracy of the network. We deploy a hierarchical transformer encoder to capture and convey the global context, and design a lightweight yet powerful decoder to generate an estimated depth map while considering local connectivity. By constructing connected paths between multi-scale local features and the global decoding stream with our proposed selective feature fusion module, the network can integrate both representations and recover fine details. In addition, the proposed decoder shows better performance than the previously proposed decoders, with considerably less computational complexity. Furthermore, we improve the depth-specific augmentation method by utilizing an important observation in depth estimation to enhance the model. Our network achieves state-of-the-art performance over the challenging depth dataset NYU Depth V2. Extensive experiments have been conducted to validate and show the effectiveness of the proposed approach. Finally, our model shows better generalisation ability and robustness than other comparative models.

Semantic segmentation is a key technology for autonomous vehicles to understand the surrounding scenes. The appealing performances of contemporary models usually come at the expense of heavy computations and lengthy inference time, which is intolerable for self-driving. Using light-weight architectures (encoder-decoder or two-pathway) or reasoning on low-resolution images, recent methods realize very fast scene parsing, even running at more than 100 FPS on a single 1080Ti GPU. However, there is still a significant gap in performance between these real-time methods and the models based on dilation backbones. To tackle this problem, we proposed a family of efficient backbones specially designed for real-time semantic segmentation. The proposed deep dual-resolution networks (DDRNets) are composed of two deep branches between which multiple bilateral fusions are performed. Additionally, we design a new contextual information extractor named Deep Aggregation Pyramid Pooling Module (DAPPM) to enlarge effective receptive fields and fuse multi-scale context based on low-resolution feature maps. Our method achieves a new state-of-the-art trade-off between accuracy and speed on both Cityscapes and CamVid dataset. In particular, on a single 2080Ti GPU, DDRNet-23-slim yields 77.4% mIoU at 102 FPS on Cityscapes test set and 74.7% mIoU at 230 FPS on CamVid test set. With widely used test augmentation, our method is superior to most state-of-the-art models and requires much less computation. Codes and trained models are available online.

The number of groups (g) in group convolution (GConv) is selected to boost the predictive performance of deep neural networks (DNNs) in a compute and parameter efficient manner. However, we show that naive selection of g in GConv creates an imbalance between the computational complexity and degree of data reuse, which leads to suboptimal energy efficiency in DNNs. We devise an optimum group size model, which enables a balance between computational cost and data movement cost, thus, optimize the energy-efficiency of DNNs. Based on the insights from this model, we propose an "energy-efficient group convolution" (E2GC) module where, unlike the previous implementations of GConv, the group size (G) remains constant. Further, to demonstrate the efficacy of the E2GC module, we incorporate this module in the design of MobileNet-V1 and ResNeXt-50 and perform experiments on two GPUs, P100 and P4000. We show that, at comparable computational complexity, DNNs with constant group size (E2GC) are more energy-efficient than DNNs with a fixed number of groups (FgGC). For example, on P100 GPU, the energy-efficiency of MobileNet-V1 and ResNeXt-50 is increased by 10.8% and 4.73% (respectively) when E2GC modules substitute the FgGC modules in both the DNNs. Furthermore, through our extensive experimentation with ImageNet-1K and Food-101 image classification datasets, we show that the E2GC module enables a trade-off between generalization ability and representational power of DNN. Thus, the predictive performance of DNNs can be optimized by selecting an appropriate G. The code and trained models are available at https://github.com/iithcandle/E2GC-release.

In this paper, we propose two modified neural networks based on dual path multi-scale fusion networks (SFANet) and SegNet for accurate and efficient crowd counting. Inspired by SFANet, the first model, which is named M-SFANet, is attached with atrous spatial pyramid pooling (ASPP) and context-aware module (CAN). The encoder of M-SFANet is enhanced with ASPP containing parallel atrous convolutional layers with different sampling rates and hence able to extract multi-scale features of the target object and incorporate larger context. To further deal with scale variation throughout an input image, we leverage the CAN module which adaptively encodes the scales of the contextual information. The combination yields an effective model for counting in both dense and sparse crowd scenes. Based on the SFANet decoder structure, M-SFANet's decoder has dual paths, for density map and attention map generation. The second model is called M-SegNet, which is produced by replacing the bilinear upsampling in SFANet with max unpooling that is used in SegNet. This change provides a faster model while providing competitive counting performance. Designed for high-speed surveillance applications, M-SegNet has no additional multi-scale-aware module in order to not increase the complexity. Both models are encoder-decoder based architectures and are end-to-end trainable. We conduct extensive experiments on five crowd counting datasets and one vehicle counting dataset to show that these modifications yield algorithms that could improve state-of-the-art crowd counting methods. Codes are available at https://github.com/Pongpisit-Thanasutives/Variations-of-SFANet-for-Crowd-Counting.

Spiking Neural Networks (SNNs) are well known as a promising energy-efficient alternative to conventional artificial neural networks. Subject to the preconceived impression that SNNs are sparse firing, the analysis and optimization of inherent redundancy in SNNs have been largely overlooked, thus the potential advantages of spike-based neuromorphic computing in accuracy and energy efficiency are interfered. In this work, we pose and focus on three key questions regarding the inherent redundancy in SNNs. We argue that the redundancy is induced by the spatio-temporal invariance of SNNs, which enhances the efficiency of parameter utilization but also invites lots of noise spikes. Further, we analyze the effect of spatio-temporal invariance on the spatio-temporal dynamics and spike firing of SNNs. Then, motivated by these analyses, we propose an Advance Spatial Attention (ASA) module to harness SNNs' redundancy, which can adaptively optimize their membrane potential distribution by a pair of individual spatial attention sub-modules. In this way, noise spike features are accurately regulated. Experimental results demonstrate that the proposed method can significantly drop the spike firing with better performance than state-of-the-art SNN baselines. Our code is available in https://github.com/BICLab/ASA-SNN.

To deliver the artistic expression of the target style, recent studies exploit the attention mechanism owing to its ability to map the local patches of the style image to the corresponding patches of the content image. However, because of the low semantic correspondence between arbitrary content and artworks, the attention module repeatedly abuses specific local patches from the style image, resulting in disharmonious and evident repetitive artifacts. To overcome this limitation and accomplish impeccable artistic style transfer, we focus on enhancing the attention mechanism and capturing the rhythm of patterns that organize the style. In this paper, we introduce a novel metric, namely pattern repeatability, that quantifies the repetition of patterns in the style image. Based on the pattern repeatability, we propose Aesthetic Pattern-Aware style transfer Networks (AesPA-Net) that discover the sweet spot of local and global style expressions. In addition, we propose a novel self-supervisory task to encourage the attention mechanism to learn precise and meaningful semantic correspondence. Lastly, we introduce the patch-wise style loss to transfer the elaborate rhythm of local patterns. Through qualitative and quantitative evaluations, we verify the reliability of the proposed pattern repeatability that aligns with human perception, and demonstrate the superiority of the proposed framework.

We propose an effective lightweight dynamic local and global self-attention network (DLGSANet) to solve image super-resolution. Our method explores the properties of Transformers while having low computational costs. Motivated by the network designs of Transformers, we develop a simple yet effective multi-head dynamic local self-attention (MHDLSA) module to extract local features efficiently. In addition, we note that existing Transformers usually explore all similarities of the tokens between the queries and keys for the feature aggregation. However, not all the tokens from the queries are relevant to those in keys, using all the similarities does not effectively facilitate the high-resolution image reconstruction. To overcome this problem, we develop a sparse global self-attention (SparseGSA) module to select the most useful similarity values so that the most useful global features can be better utilized for the high-resolution image reconstruction. We develop a hybrid dynamic-Transformer block(HDTB) that integrates the MHDLSA and SparseGSA for both local and global feature exploration. To ease the network training, we formulate the HDTBs into a residual hybrid dynamic-Transformer group (RHDTG). By embedding the RHDTGs into an end-to-end trainable network, we show that our proposed method has fewer network parameters and lower computational costs while achieving competitive performance against state-of-the-art ones in terms of accuracy. More information is available at https://neonleexiang.github.io/DLGSANet/

Benefiting from the capability of building inter-dependencies among channels or spatial locations, attention mechanisms have been extensively studied and broadly used in a variety of computer vision tasks recently. In this paper, we investigate light-weight but effective attention mechanisms and present triplet attention, a novel method for computing attention weights by capturing cross-dimension interaction using a three-branch structure. For an input tensor, triplet attention builds inter-dimensional dependencies by the rotation operation followed by residual transformations and encodes inter-channel and spatial information with negligible computational overhead. Our method is simple as well as efficient and can be easily plugged into classic backbone networks as an add-on module. We demonstrate the effectiveness of our method on various challenging tasks including image classification on ImageNet-1k and object detection on MSCOCO and PASCAL VOC datasets. Furthermore, we provide extensive in-sight into the performance of triplet attention by visually inspecting the GradCAM and GradCAM++ results. The empirical evaluation of our method supports our intuition on the importance of capturing dependencies across dimensions when computing attention weights. Code for this paper can be publicly accessed at https://github.com/LandskapeAI/triplet-attention

We propose Convolutional Block Attention Module (CBAM), a simple yet effective attention module for feed-forward convolutional neural networks. Given an intermediate feature map, our module sequentially infers attention maps along two separate dimensions, channel and spatial, then the attention maps are multiplied to the input feature map for adaptive feature refinement. Because CBAM is a lightweight and general module, it can be integrated into any CNN architectures seamlessly with negligible overheads and is end-to-end trainable along with base CNNs. We validate our CBAM through extensive experiments on ImageNet-1K, MS~COCO detection, and VOC~2007 detection datasets. Our experiments show consistent improvements in classification and detection performances with various models, demonstrating the wide applicability of CBAM. The code and models will be publicly available.

The attention mechanism has gained significant recognition in the field of computer vision due to its ability to effectively enhance the performance of deep neural networks. However, existing methods often struggle to effectively utilize spatial information or, if they do, they come at the cost of reducing channel dimensions or increasing the complexity of neural networks. In order to address these limitations, this paper introduces an Efficient Local Attention (ELA) method that achieves substantial performance improvements with a simple structure. By analyzing the limitations of the Coordinate Attention method, we identify the lack of generalization ability in Batch Normalization, the adverse effects of dimension reduction on channel attention, and the complexity of attention generation process. To overcome these challenges, we propose the incorporation of 1D convolution and Group Normalization feature enhancement techniques. This approach enables accurate localization of regions of interest by efficiently encoding two 1D positional feature maps without the need for dimension reduction, while allowing for a lightweight implementation. We carefully design three hyperparameters in ELA, resulting in four different versions: ELA-T, ELA-B, ELA-S, and ELA-L, to cater to the specific requirements of different visual tasks such as image classification, object detection and sementic segmentation. ELA can be seamlessly integrated into deep CNN networks such as ResNet, MobileNet, and DeepLab. Extensive evaluations on the ImageNet, MSCOCO, and Pascal VOC datasets demonstrate the superiority of the proposed ELA module over current state-of-the-art methods in all three aforementioned visual tasks.

3D single object tracking has been a crucial problem for decades with numerous applications such as autonomous driving. Despite its wide-ranging use, this task remains challenging due to the significant appearance variation caused by occlusion and size differences among tracked targets. To address these issues, we present MBPTrack, which adopts a Memory mechanism to utilize past information and formulates localization in a coarse-to-fine scheme using Box Priors given in the first frame. Specifically, past frames with targetness masks serve as an external memory, and a transformer-based module propagates tracked target cues from the memory to the current frame. To precisely localize objects of all sizes, MBPTrack first predicts the target center via Hough voting. By leveraging box priors given in the first frame, we adaptively sample reference points around the target center that roughly cover the target of different sizes. Then, we obtain dense feature maps by aggregating point features into the reference points, where localization can be performed more effectively. Extensive experiments demonstrate that MBPTrack achieves state-of-the-art performance on KITTI, nuScenes and Waymo Open Dataset, while running at 50 FPS on a single RTX3090 GPU.

Part-prototype networks (e.g., ProtoPNet, ProtoTree and ProtoPool) have attracted broad research interest for their intrinsic interpretability and comparable accuracy to non-interpretable counterparts. However, recent works find that the interpretability from prototypes is fragile, due to the semantic gap between the similarities in the feature space and that in the input space. In this work, we strive to address this challenge by making the first attempt to quantitatively and objectively evaluate the interpretability of the part-prototype networks. Specifically, we propose two evaluation metrics, termed as consistency score and stability score, to evaluate the explanation consistency across images and the explanation robustness against perturbations, respectively, both of which are essential for explanations taken into practice. Furthermore, we propose an elaborated part-prototype network with a shallow-deep feature alignment (SDFA) module and a score aggregation (SA) module to improve the interpretability of prototypes. We conduct systematical evaluation experiments and provide substantial discussions to uncover the interpretability of existing part-prototype networks. Experiments on three benchmarks across nine architectures demonstrate that our model achieves significantly superior performance to the state of the art, in both the accuracy and interpretability. Codes are available at https://github.com/hqhQAQ/EvalProtoPNet.

There still remains an extreme performance gap between Vision Transformers (ViTs) and Convolutional Neural Networks (CNNs) when training from scratch on small datasets, which is concluded to the lack of inductive bias. In this paper, we further consider this problem and point out two weaknesses of ViTs in inductive biases, that is, the spatial relevance and diverse channel representation. First, on spatial aspect, objects are locally compact and relevant, thus fine-grained feature needs to be extracted from a token and its neighbors. While the lack of data hinders ViTs to attend the spatial relevance. Second, on channel aspect, representation exhibits diversity on different channels. But the scarce data can not enable ViTs to learn strong enough representation for accurate recognition. To this end, we propose Dynamic Hybrid Vision Transformer (DHVT) as the solution to enhance the two inductive biases. On spatial aspect, we adopt a hybrid structure, in which convolution is integrated into patch embedding and multi-layer perceptron module, forcing the model to capture the token features as well as their neighboring features. On channel aspect, we introduce a dynamic feature aggregation module in MLP and a brand new "head token" design in multi-head self-attention module to help re-calibrate channel representation and make different channel group representation interacts with each other. The fusion of weak channel representation forms a strong enough representation for classification. With this design, we successfully eliminate the performance gap between CNNs and ViTs, and our DHVT achieves a series of state-of-the-art performance with a lightweight model, 85.68% on CIFAR-100 with 22.8M parameters, 82.3% on ImageNet-1K with 24.0M parameters. Code is available at https://github.com/ArieSeirack/DHVT.

Detecting abnormal activities in real-world surveillance videos is an important yet challenging task as the prior knowledge about video anomalies is usually limited or unavailable. Despite that many approaches have been developed to resolve this problem, few of them can capture the normal spatio-temporal patterns effectively and efficiently. Moreover, existing works seldom explicitly consider the local consistency at frame level and global coherence of temporal dynamics in video sequences. To this end, we propose Convolutional Transformer based Dual Discriminator Generative Adversarial Networks (CT-D2GAN) to perform unsupervised video anomaly detection. Specifically, we first present a convolutional transformer to perform future frame prediction. It contains three key components, i.e., a convolutional encoder to capture the spatial information of the input video clips, a temporal self-attention module to encode the temporal dynamics, and a convolutional decoder to integrate spatio-temporal features and predict the future frame. Next, a dual discriminator based adversarial training procedure, which jointly considers an image discriminator that can maintain the local consistency at frame-level and a video discriminator that can enforce the global coherence of temporal dynamics, is employed to enhance the future frame prediction. Finally, the prediction error is used to identify abnormal video frames. Thoroughly empirical studies on three public video anomaly detection datasets, i.e., UCSD Ped2, CUHK Avenue, and Shanghai Tech Campus, demonstrate the effectiveness of the proposed adversarial spatio-temporal modeling framework.

The advent of Large Models marks a new era in machine learning, significantly outperforming smaller models by leveraging vast datasets to capture and synthesize complex patterns. Despite these advancements, the exploration into scaling, especially in the audio generation domain, remains limited, with previous efforts didn't extend into the high-fidelity (HiFi) 44.1kHz domain and suffering from both spectral discontinuities and blurriness in the high-frequency domain, alongside a lack of robustness against out-of-domain data. These limitations restrict the applicability of models to diverse use cases, including music and singing generation. Our work introduces Enhanced Various Audio Generation via Scalable Generative Adversarial Networks (EVA-GAN), yields significant improvements over previous state-of-the-art in spectral and high-frequency reconstruction and robustness in out-of-domain data performance, enabling the generation of HiFi audios by employing an extensive dataset of 36,000 hours of 44.1kHz audio, a context-aware module, a Human-In-The-Loop artifact measurement toolkit, and expands the model to approximately 200 million parameters. Demonstrations of our work are available at https://double-blind-eva-gan.cc.

Many complex tasks can be decomposed into simpler, independent parts. Discovering such underlying compositional structure has the potential to enable compositional generalization. Despite progress, our most powerful systems struggle to compose flexibly. It therefore seems natural to make models more modular to help capture the compositional nature of many tasks. However, it is unclear under which circumstances modular systems can discover hidden compositional structure. To shed light on this question, we study a teacher-student setting with a modular teacher where we have full control over the composition of ground truth modules. This allows us to relate the problem of compositional generalization to that of identification of the underlying modules. In particular we study modularity in hypernetworks representing a general class of multiplicative interactions. We show theoretically that identification up to linear transformation purely from demonstrations is possible without having to learn an exponential number of module combinations. We further demonstrate empirically that under the theoretically identified conditions, meta-learning from finite data can discover modular policies that generalize compositionally in a number of complex environments.

Incorporating modular designs into neural networks demonstrates superior out-of-generalization, learning efficiency, etc. Existing modular neural networks are generally explicit because their modular architectures are pre-defined, and individual modules are expected to implement distinct functions. Conversely, recent works reveal that there exist implicit modular structures in standard pre-trained transformers, namely Emergent Modularity. They indicate that such modular structures exhibit during the early pre-training phase and are totally spontaneous. However, most transformers are still treated as monolithic models with their modular natures underutilized. Therefore, given the excellent properties of explicit modular architecture, we explore whether and how dense pre-trained transformers can benefit from emergent modular structures. To study this question, we construct Emergent Mixture-of-Experts (EMoE). Without introducing additional parameters, EMoE can be seen as the modular counterpart of the original model and can be effortlessly incorporated into downstream tuning. Extensive experiments (we tune 1785 models) on various downstream tasks (vision and language) and models (22M to1.5B) demonstrate that EMoE effectively boosts in-domain and out-of-domain generalization abilities. Further analysis and ablation study suggest that EMoE mitigates negative knowledge transfer and is robust to various configurations. Code is available at https://github.com/qiuzh20/EMoE

NeMo (Neural Modules) is a Python framework-agnostic toolkit for creating AI applications through re-usability, abstraction, and composition. NeMo is built around neural modules, conceptual blocks of neural networks that take typed inputs and produce typed outputs. Such modules typically represent data layers, encoders, decoders, language models, loss functions, or methods of combining activations. NeMo makes it easy to combine and re-use these building blocks while providing a level of semantic correctness checking via its neural type system. The toolkit comes with extendable collections of pre-built modules for automatic speech recognition and natural language processing. Furthermore, NeMo provides built-in support for distributed training and mixed precision on latest NVIDIA GPUs. NeMo is open-source https://github.com/NVIDIA/NeMo

This article presents a theoretical framework for adapting the Common Model of Cognition to large generative network models within the field of artificial intelligence. This can be accomplished by restructuring modules within the Common Model into shadow production systems that are peripheral to a central production system, which handles higher-level reasoning based on the shadow productions' output. Implementing this novel structure within the Common Model allows for a seamless connection between cognitive architectures and generative neural networks.

Solving complex classification tasks using deep neural networks typically requires large amounts of annotated data. However, corresponding class labels are noisy when provided by error-prone annotators, e.g., crowd workers. Training standard deep neural networks leads to subpar performances in such multi-annotator supervised learning settings. We address this issue by presenting a probabilistic training framework named multi-annotator deep learning (MaDL). A ground truth and an annotator performance model are jointly trained in an end-to-end learning approach. The ground truth model learns to predict instances' true class labels, while the annotator performance model infers probabilistic estimates of annotators' performances. A modular network architecture enables us to make varying assumptions regarding annotators' performances, e.g., an optional class or instance dependency. Further, we learn annotator embeddings to estimate annotators' densities within a latent space as proxies of their potentially correlated annotations. Together with a weighted loss function, we improve the learning from correlated annotation patterns. In a comprehensive evaluation, we examine three research questions about multi-annotator supervised learning. Our findings indicate MaDL's state-of-the-art performance and robustness against many correlated, spamming annotators.

Modular approaches, which use a different composition of modules for each problem and avoid forgetting by design, have been shown to be a promising direction in continual learning (CL). However, searching through the large, discrete space of possible module compositions is a challenge because evaluating a composition's performance requires a round of neural network training. To address this challenge, we develop a modular CL framework, called PICLE, that accelerates search by using a probabilistic model to cheaply compute the fitness of each composition. The model combines prior knowledge about good module compositions with dataset-specific information. Its use is complemented by splitting up the search space into subsets, such as perceptual and latent subsets. We show that PICLE is the first modular CL algorithm to achieve different types of transfer while scaling to large search spaces. We evaluate it on two benchmark suites designed to capture different desiderata of CL techniques. On these benchmarks, PICLE offers significantly better performance than state-of-the-art CL baselines.

Scene parsing, or recognizing and segmenting objects and stuff in an image, is one of the key problems in computer vision. Despite the community's efforts in data collection, there are still few image datasets covering a wide range of scenes and object categories with dense and detailed annotations for scene parsing. In this paper, we introduce and analyze the ADE20K dataset, spanning diverse annotations of scenes, objects, parts of objects, and in some cases even parts of parts. A generic network design called Cascade Segmentation Module is then proposed to enable the segmentation networks to parse a scene into stuff, objects, and object parts in a cascade. We evaluate the proposed module integrated within two existing semantic segmentation networks, yielding significant improvements for scene parsing. We further show that the scene parsing networks trained on ADE20K can be applied to a wide variety of scenes and objects.

Spatial pyramid pooling module or encode-decoder structure are used in deep neural networks for semantic segmentation task. The former networks are able to encode multi-scale contextual information by probing the incoming features with filters or pooling operations at multiple rates and multiple effective fields-of-view, while the latter networks can capture sharper object boundaries by gradually recovering the spatial information. In this work, we propose to combine the advantages from both methods. Specifically, our proposed model, DeepLabv3+, extends DeepLabv3 by adding a simple yet effective decoder module to refine the segmentation results especially along object boundaries. We further explore the Xception model and apply the depthwise separable convolution to both Atrous Spatial Pyramid Pooling and decoder modules, resulting in a faster and stronger encoder-decoder network. We demonstrate the effectiveness of the proposed model on PASCAL VOC 2012 and Cityscapes datasets, achieving the test set performance of 89.0\% and 82.1\% without any post-processing. Our paper is accompanied with a publicly available reference implementation of the proposed models in Tensorflow at https://github.com/tensorflow/models/tree/master/research/deeplab.

The translation of thermal infrared (TIR) images to visible light (VI) images presents a challenging task with potential applications spanning various domains such as TIR-VI image registration and fusion. Leveraging supplementary information derived from TIR image conversions can significantly enhance model performance and generalization across these applications. However, prevailing issues within this field include suboptimal image fidelity and limited model scalability. In this paper, we introduce an algorithm, LadleNet, based on the U-Net architecture. LadleNet employs a two-stage U-Net concatenation structure, augmented with skip connections and refined feature aggregation techniques, resulting in a substantial enhancement in model performance. Comprising 'Handle' and 'Bowl' modules, LadleNet's Handle module facilitates the construction of an abstract semantic space, while the Bowl module decodes this semantic space to yield mapped VI images. The Handle module exhibits extensibility by allowing the substitution of its network architecture with semantic segmentation networks, thereby establishing more abstract semantic spaces to bolster model performance. Consequently, we propose LadleNet+, which replaces LadleNet's Handle module with the pre-trained DeepLabv3+ network, thereby endowing the model with enhanced semantic space construction capabilities. The proposed method is evaluated and tested on the KAIST dataset, accompanied by quantitative and qualitative analyses. Compared to existing methodologies, our approach achieves state-of-the-art performance in terms of image clarity and perceptual quality. The source code will be made available at https://github.com/Ach-1914/LadleNet/tree/main/.

Neural implicit methods have achieved high-quality 3D object surfaces under slight specular highlights. However, high specular reflections (HSR) often appear in front of target objects when we capture them through glasses. The complex ambiguity in these scenes violates the multi-view consistency, then makes it challenging for recent methods to reconstruct target objects correctly. To remedy this issue, we present a novel surface reconstruction framework, NeuS-HSR, based on implicit neural rendering. In NeuS-HSR, the object surface is parameterized as an implicit signed distance function (SDF). To reduce the interference of HSR, we propose decomposing the rendered image into two appearances: the target object and the auxiliary plane. We design a novel auxiliary plane module by combining physical assumptions and neural networks to generate the auxiliary plane appearance. Extensive experiments on synthetic and real-world datasets demonstrate that NeuS-HSR outperforms state-of-the-art approaches for accurate and robust target surface reconstruction against HSR. Code is available at https://github.com/JiaxiongQ/NeuS-HSR.

Deploying convolutional neural networks (CNNs) on embedded devices is difficult due to the limited memory and computation resources. The redundancy in feature maps is an important characteristic of those successful CNNs, but has rarely been investigated in neural architecture design. This paper proposes a novel Ghost module to generate more feature maps from cheap operations. Based on a set of intrinsic feature maps, we apply a series of linear transformations with cheap cost to generate many ghost feature maps that could fully reveal information underlying intrinsic features. The proposed Ghost module can be taken as a plug-and-play component to upgrade existing convolutional neural networks. Ghost bottlenecks are designed to stack Ghost modules, and then the lightweight GhostNet can be easily established. Experiments conducted on benchmarks demonstrate that the proposed Ghost module is an impressive alternative of convolution layers in baseline models, and our GhostNet can achieve higher recognition performance (e.g. 75.7% top-1 accuracy) than MobileNetV3 with similar computational cost on the ImageNet ILSVRC-2012 classification dataset. Code is available at https://github.com/huawei-noah/ghostnet

Training convolutional neural networks (CNNs) for segmentation of pulmonary airway, artery, and vein is challenging due to sparse supervisory signals caused by the severe class imbalance between tubular targets and background. We present a CNNs-based method for accurate airway and artery-vein segmentation in non-contrast computed tomography. It enjoys superior sensitivity to tenuous peripheral bronchioles, arterioles, and venules. The method first uses a feature recalibration module to make the best use of features learned from the neural networks. Spatial information of features is properly integrated to retain relative priority of activated regions, which benefits the subsequent channel-wise recalibration. Then, attention distillation module is introduced to reinforce representation learning of tubular objects. Fine-grained details in high-resolution attention maps are passing down from one layer to its previous layer recursively to enrich context. Anatomy prior of lung context map and distance transform map is designed and incorporated for better artery-vein differentiation capacity. Extensive experiments demonstrated considerable performance gains brought by these components. Compared with state-of-the-art methods, our method extracted much more branches while maintaining competitive overall segmentation performance. Codes and models are available at http://www.pami.sjtu.edu.cn/News/56

We introduce OpenShape, a method for learning multi-modal joint representations of text, image, and point clouds. We adopt the commonly used multi-modal contrastive learning framework for representation alignment, but with a specific focus on scaling up 3D representations to enable open-world 3D shape understanding. To achieve this, we scale up training data by ensembling multiple 3D datasets and propose several strategies to automatically filter and enrich noisy text descriptions. We also explore and compare strategies for scaling 3D backbone networks and introduce a novel hard negative mining module for more efficient training. We evaluate OpenShape on zero-shot 3D classification benchmarks and demonstrate its superior capabilities for open-world recognition. Specifically, OpenShape achieves a zero-shot accuracy of 46.8% on the 1,156-category Objaverse-LVIS benchmark, compared to less than 10% for existing methods. OpenShape also achieves an accuracy of 85.3% on ModelNet40, outperforming previous zero-shot baseline methods by 20% and performing on par with some fully-supervised methods. Furthermore, we show that our learned embeddings encode a wide range of visual and semantic concepts (e.g., subcategories, color, shape, style) and facilitate fine-grained text-3D and image-3D interactions. Due to their alignment with CLIP embeddings, our learned shape representations can also be integrated with off-the-shelf CLIP-based models for various applications, such as point cloud captioning and point cloud-conditioned image generation.

The subject of green AI has been gaining attention within the deep learning community given the recent trend of ever larger and more complex neural network models. Existing solutions for reducing the computational load of training at inference time usually involve pruning the network parameters. Pruning schemes often create extra overhead either by iterative training and fine-tuning for static pruning or repeated computation of a dynamic pruning graph. We propose a new parameter pruning strategy for learning a lighter-weight sub-network that minimizes the energy cost while maintaining comparable performance to the fully parameterised network on given downstream tasks. Our proposed pruning scheme is green-oriented, as it only requires a one-off training to discover the optimal static sub-networks by dynamic pruning methods. The pruning scheme consists of a binary gating module and a novel loss function to uncover sub-networks with user-defined sparsity. Our method enables pruning and training simultaneously, which saves energy in both the training and inference phases and avoids extra computational overhead from gating modules at inference time. Our results on CIFAR-10 and CIFAR-100 suggest that our scheme can remove 50% of connections in deep networks with less than 1% reduction in classification accuracy. Compared to other related pruning methods, our method demonstrates a lower drop in accuracy for equivalent reductions in computational cost.

Recent proposed neural network-based Temporal Action Detection (TAD) models are inherently limited to extracting the discriminative representations and modeling action instances with various lengths from complex scenes by shared-weights detection heads. Inspired by the successes in dynamic neural networks, in this paper, we build a novel dynamic feature aggregation (DFA) module that can simultaneously adapt kernel weights and receptive fields at different timestamps. Based on DFA, the proposed dynamic encoder layer aggregates the temporal features within the action time ranges and guarantees the discriminability of the extracted representations. Moreover, using DFA helps to develop a Dynamic TAD head (DyHead), which adaptively aggregates the multi-scale features with adjusted parameters and learned receptive fields better to detect the action instances with diverse ranges from videos. With the proposed encoder layer and DyHead, a new dynamic TAD model, DyFADet, achieves promising performance on a series of challenging TAD benchmarks, including HACS-Segment, THUMOS14, ActivityNet-1.3, Epic-Kitchen 100, Ego4D-Moment QueriesV1.0, and FineAction. Code is released to https://github.com/yangle15/DyFADet-pytorch.

Our previously proposed MossFormer has achieved promising performance in monaural speech separation. However, it predominantly adopts a self-attention-based MossFormer module, which tends to emphasize longer-range, coarser-scale dependencies, with a deficiency in effectively modelling finer-scale recurrent patterns. In this paper, we introduce a novel hybrid model that provides the capabilities to model both long-range, coarse-scale dependencies and fine-scale recurrent patterns by integrating a recurrent module into the MossFormer framework. Instead of applying the recurrent neural networks (RNNs) that use traditional recurrent connections, we present a recurrent module based on a feedforward sequential memory network (FSMN), which is considered "RNN-free" recurrent network due to the ability to capture recurrent patterns without using recurrent connections. Our recurrent module mainly comprises an enhanced dilated FSMN block by using gated convolutional units (GCU) and dense connections. In addition, a bottleneck layer and an output layer are also added for controlling information flow. The recurrent module relies on linear projections and convolutions for seamless, parallel processing of the entire sequence. The integrated MossFormer2 hybrid model demonstrates remarkable enhancements over MossFormer and surpasses other state-of-the-art methods in WSJ0-2/3mix, Libri2Mix, and WHAM!/WHAMR! benchmarks.

The Vision Transformer architecture has shown to be competitive in the computer vision (CV) space where it has dethroned convolution-based networks in several benchmarks. Nevertheless, convolutional neural networks (CNN) remain the preferential architecture for the representation module in reinforcement learning. In this work, we study pretraining a Vision Transformer using several state-of-the-art self-supervised methods and assess the quality of the learned representations. To show the importance of the temporal dimension in this context we propose an extension of VICReg to better capture temporal relations between observations by adding a temporal order verification task. Our results show that all methods are effective in learning useful representations and avoiding representational collapse for observations from Atari Learning Environment (ALE) which leads to improvements in data efficiency when we evaluated in reinforcement learning (RL). Moreover, the encoder pretrained with the temporal order verification task shows the best results across all experiments, with richer representations, more focused attention maps and sparser representation vectors throughout the layers of the encoder, which shows the importance of exploring such similarity dimension. With this work, we hope to provide some insights into the representations learned by ViT during a self-supervised pretraining with observations from RL environments and which properties arise in the representations that lead to the best-performing agents. The source code will be available at: https://github.com/mgoulao/TOV-VICReg

Recent studies made great progress in video matting by extending the success of trimap-based image matting to the video domain. In this paper, we push this task toward a more practical setting and propose One-Trimap Video Matting network (OTVM) that performs video matting robustly using only one user-annotated trimap. A key of OTVM is the joint modeling of trimap propagation and alpha prediction. Starting from baseline trimap propagation and alpha prediction networks, our OTVM combines the two networks with an alpha-trimap refinement module to facilitate information flow. We also present an end-to-end training strategy to take full advantage of the joint model. Our joint modeling greatly improves the temporal stability of trimap propagation compared to the previous decoupled methods. We evaluate our model on two latest video matting benchmarks, Deep Video Matting and VideoMatting108, and outperform state-of-the-art by significant margins (MSE improvements of 56.4% and 56.7%, respectively). The source code and model are available online: https://github.com/Hongje/OTVM.

This paper concerns the research problem of point cloud registration to find the rigid transformation to optimally align the source point set with the target one. Learning robust point cloud registration models with deep neural networks has emerged as a powerful paradigm, offering promising performance in predicting the global geometric transformation for a pair of point sets. Existing methods firstly leverage an encoder to regress a latent shape embedding, which is then decoded into a shape-conditioned transformation via concatenation-based conditioning. However, different regions of a 3D shape vary in their geometric structures which makes it more sense that we have a region-conditioned transformation instead of the shape-conditioned one. In this paper we present a Region-Aware point cloud Registration, denoted as RAR, to predict transformation for pairwise point sets in the self-supervised learning fashion. More specifically, we develop a novel region-aware decoder (RAD) module that is formed with an implicit neural region representation parameterized by neural networks. The implicit neural region representation is learned with a self-supervised 3D shape reconstruction loss without the need for region labels. Consequently, the region-aware decoder (RAD) module guides the training of the region-aware transformation (RAT) module and region-aware weight (RAW) module, which predict the transforms and weights for different regions respectively. The global geometric transformation from source point set to target one is then formed by the weighted fusion of region-aware transforms. Compared to the state-of-the-art approaches, our experiments show that our RAR achieves superior registration performance over various benchmark datasets (e.g. ModelNet40).

In this paper, we propose the Matting Anything Model (MAM), an efficient and versatile framework for estimating the alpha matte of any instance in an image with flexible and interactive visual or linguistic user prompt guidance. MAM offers several significant advantages over previous specialized image matting networks: (i) MAM is capable of dealing with various types of image matting, including semantic, instance, and referring image matting with only a single model; (ii) MAM leverages the feature maps from the Segment Anything Model (SAM) and adopts a lightweight Mask-to-Matte (M2M) module to predict the alpha matte through iterative refinement, which has only 2.7 million trainable parameters. (iii) By incorporating SAM, MAM simplifies the user intervention required for the interactive use of image matting from the trimap to the box, point, or text prompt. We evaluate the performance of MAM on various image matting benchmarks, and the experimental results demonstrate that MAM achieves comparable performance to the state-of-the-art specialized image matting models under different metrics on each benchmark. Overall, MAM shows superior generalization ability and can effectively handle various image matting tasks with fewer parameters, making it a practical solution for unified image matting. Our code and models are open-sourced at https://github.com/SHI-Labs/Matting-Anything.

Real-world documents may suffer various forms of degradation, often resulting in lower accuracy in optical character recognition (OCR) systems. Therefore, a crucial preprocessing step is essential to eliminate noise while preserving text and key features of documents. In this paper, we propose NAF-DPM, a novel generative framework based on a diffusion probabilistic model (DPM) designed to restore the original quality of degraded documents. While DPMs are recognized for their high-quality generated images, they are also known for their large inference time. To mitigate this problem we provide the DPM with an efficient nonlinear activation-free (NAF) network and we employ as a sampler a fast solver of ordinary differential equations, which can converge in a few iterations. To better preserve text characters, we introduce an additional differentiable module based on convolutional recurrent neural networks, simulating the behavior of an OCR system during training. Experiments conducted on various datasets showcase the superiority of our approach, achieving state-of-the-art performance in terms of pixel-level and perceptual similarity metrics. Furthermore, the results demonstrate a notable character error reduction made by OCR systems when transcribing real-world document images enhanced by our framework. Code and pre-trained models are available at https://github.com/ispamm/NAF-DPM.

Pre-trained language models (e.g., BERT (Devlin et al., 2018) and its variants) have achieved remarkable success in varieties of NLP tasks. However, these models usually consist of hundreds of millions of parameters which brings challenges for fine-tuning and online serving in real-life applications due to latency and capacity constraints. In this work, we present a simple and effective approach to compress large Transformer (Vaswani et al., 2017) based pre-trained models, termed as deep self-attention distillation. The small model (student) is trained by deeply mimicking the self-attention module, which plays a vital role in Transformer networks, of the large model (teacher). Specifically, we propose distilling the self-attention module of the last Transformer layer of the teacher, which is effective and flexible for the student. Furthermore, we introduce the scaled dot-product between values in the self-attention module as the new deep self-attention knowledge, in addition to the attention distributions (i.e., the scaled dot-product of queries and keys) that have been used in existing works. Moreover, we show that introducing a teacher assistant (Mirzadeh et al., 2019) also helps the distillation of large pre-trained Transformer models. Experimental results demonstrate that our monolingual model outperforms state-of-the-art baselines in different parameter size of student models. In particular, it retains more than 99% accuracy on SQuAD 2.0 and several GLUE benchmark tasks using 50% of the Transformer parameters and computations of the teacher model. We also obtain competitive results in applying deep self-attention distillation to multilingual pre-trained models.

DL compiler's primary function is to translate DNN programs written in high-level DL frameworks such as PyTorch and TensorFlow into portable executables. These executables can then be flexibly executed by the deployed host programs. However, existing DL compilers rely on a tracing mechanism, which involves feeding a runtime input to a neural network program and tracing the program execution paths to generate the computational graph necessary for compilation. Unfortunately, this mechanism falls short when dealing with modern dynamic neural networks (DyNNs) that possess varying computational graphs depending on the inputs. Consequently, conventional DL compilers struggle to accurately compile DyNNs into executable code. To address this limitation, we propose \tool, a general approach that enables any existing DL compiler to successfully compile DyNNs. \tool tackles the dynamic nature of DyNNs by introducing a compilation mechanism that redistributes the control and data flow of the original DNN programs during the compilation process. Specifically, \tool develops program analysis and program transformation techniques to convert a dynamic neural network into multiple sub-neural networks. Each sub-neural network is devoid of conditional statements and is compiled independently. Furthermore, \tool synthesizes a host module that models the control flow of the DyNNs and facilitates the invocation of the sub-neural networks. Our evaluation demonstrates the effectiveness of \tool, achieving a 100\% success rate in compiling all dynamic neural networks. Moreover, the compiled executables generated by \tool exhibit significantly improved performance, running between 1.12times and 20.21times faster than the original DyNNs executed on general-purpose DL frameworks.

Computer vision has achieved remarkable success by (a) representing images as uniformly-arranged pixel arrays and (b) convolving highly-localized features. However, convolutions treat all image pixels equally regardless of importance; explicitly model all concepts across all images, regardless of content; and struggle to relate spatially-distant concepts. In this work, we challenge this paradigm by (a) representing images as semantic visual tokens and (b) running transformers to densely model token relationships. Critically, our Visual Transformer operates in a semantic token space, judiciously attending to different image parts based on context. This is in sharp contrast to pixel-space transformers that require orders-of-magnitude more compute. Using an advanced training recipe, our VTs significantly outperform their convolutional counterparts, raising ResNet accuracy on ImageNet top-1 by 4.6 to 7 points while using fewer FLOPs and parameters. For semantic segmentation on LIP and COCO-stuff, VT-based feature pyramid networks (FPN) achieve 0.35 points higher mIoU while reducing the FPN module's FLOPs by 6.5x.

Multispectral images (e.g. visible and infrared) may be particularly useful when detecting objects with the same model in different environments (e.g. day/night outdoor scenes). To effectively use the different spectra, the main technical problem resides in the information fusion process. In this paper, we propose a new halfway feature fusion method for neural networks that leverages the complementary/consistency balance existing in multispectral features by adding to the network architecture, a particular module that cyclically fuses and refines each spectral feature. We evaluate the effectiveness of our fusion method on two challenging multispectral datasets for object detection. Our results show that implementing our Cyclic Fuse-and-Refine module in any network improves the performance on both datasets compared to other state-of-the-art multispectral object detection methods.

In this paper, a simple yet effective network pruning framework is proposed to simultaneously address the problems of pruning indicator, pruning ratio, and efficiency constraint. This paper argues that the pruning decision should depend on the convolutional weights, and thus proposes novel weight-dependent gates (W-Gates) to learn the information from filter weights and obtain binary gates to prune or keep the filters automatically. To prune the network under efficiency constraints, a switchable Efficiency Module is constructed to predict the hardware latency or FLOPs of candidate pruned networks. Combined with the proposed Efficiency Module, W-Gates can perform filter pruning in an efficiency-aware manner and achieve a compact network with a better accuracy-efficiency trade-off. We have demonstrated the effectiveness of the proposed method on ResNet34, ResNet50, and MobileNet V2, respectively achieving up to 1.33/1.28/1.1 higher Top-1 accuracy with lower hardware latency on ImageNet. Compared with state-of-the-art methods, W-Gates also achieves superior performance.

Monocular depth estimation is an ill-posed problem as the same 2D image can be projected from infinite 3D scenes. Although the leading algorithms in this field have reported significant improvement, they are essentially geared to the particular compound of pictorial observations and camera parameters (i.e., intrinsics and extrinsics), strongly limiting their generalizability in real-world scenarios. To cope with this challenge, this paper proposes a novel ground embedding module to decouple camera parameters from pictorial cues, thus promoting the generalization capability. Given camera parameters, the proposed module generates the ground depth, which is stacked with the input image and referenced in the final depth prediction. A ground attention is designed in the module to optimally combine ground depth with residual depth. Our ground embedding is highly flexible and lightweight, leading to a plug-in module that is amenable to be integrated into various depth estimation networks. Experiments reveal that our approach achieves the state-of-the-art results on popular benchmarks, and more importantly, renders significant generalization improvement on a wide range of cross-domain tests.

Mechanistic Interpretability aims to reverse engineer the algorithms implemented by neural networks by studying their weights and activations. An obstacle to reverse engineering neural networks is that many of the parameters inside a network are not involved in the computation being implemented by the network. These degenerate parameters may obfuscate internal structure. Singular learning theory teaches us that neural network parameterizations are biased towards being more degenerate, and parameterizations with more degeneracy are likely to generalize further. We identify 3 ways that network parameters can be degenerate: linear dependence between activations in a layer; linear dependence between gradients passed back to a layer; ReLUs which fire on the same subset of datapoints. We also present a heuristic argument that modular networks are likely to be more degenerate, and we develop a metric for identifying modules in a network that is based on this argument. We propose that if we can represent a neural network in a way that is invariant to reparameterizations that exploit the degeneracies, then this representation is likely to be more interpretable, and we provide some evidence that such a representation is likely to have sparser interactions. We introduce the Interaction Basis, a tractable technique to obtain a representation that is invariant to degeneracies from linear dependence of activations or Jacobians.

This paper introduces a novel human pose estimation benchmark, Human Pose with Millimeter Wave Radar (HuPR), that includes synchronized vision and radio signal components. This dataset is created using cross-calibrated mmWave radar sensors and a monocular RGB camera for cross-modality training of radar-based human pose estimation. There are two advantages of using mmWave radar to perform human pose estimation. First, it is robust to dark and low-light conditions. Second, it is not visually perceivable by humans and thus, can be widely applied to applications with privacy concerns, e.g., surveillance systems in patient rooms. In addition to the benchmark, we propose a cross-modality training framework that leverages the ground-truth 2D keypoints representing human body joints for training, which are systematically generated from the pre-trained 2D pose estimation network based on a monocular camera input image, avoiding laborious manual label annotation efforts. The framework consists of a new radar pre-processing method that better extracts the velocity information from radar data, Cross- and Self-Attention Module (CSAM), to fuse multi-scale radar features, and Pose Refinement Graph Convolutional Networks (PRGCN), to refine the predicted keypoint confidence heatmaps. Our intensive experiments on the HuPR benchmark show that the proposed scheme achieves better human pose estimation performance with only radar data, as compared to traditional pre-processing solutions and previous radio-frequency-based methods.

In this paper, we aim to model 3D scene dynamics from multi-view videos. Unlike the majority of existing works which usually focus on the common task of novel view synthesis within the training time period, we propose to simultaneously learn the geometry, appearance, and physical velocity of 3D scenes only from video frames, such that multiple desirable applications can be supported, including future frame extrapolation, unsupervised 3D semantic scene decomposition, and dynamic motion transfer. Our method consists of three major components, 1) the keyframe dynamic radiance field, 2) the interframe velocity field, and 3) a joint keyframe and interframe optimization module which is the core of our framework to effectively train both networks. To validate our method, we further introduce two dynamic 3D datasets: 1) Dynamic Object dataset, and 2) Dynamic Indoor Scene dataset. We conduct extensive experiments on multiple datasets, demonstrating the superior performance of our method over all baselines, particularly in the critical tasks of future frame extrapolation and unsupervised 3D semantic scene decomposition.

Accurately perceiving instances and predicting their future motion are key tasks for autonomous vehicles, enabling them to navigate safely in complex urban traffic. While bird's-eye view (BEV) representations are commonplace in perception for autonomous driving, their potential in a motion prediction setting is less explored. Existing approaches for BEV instance prediction from surround cameras rely on a multi-task auto-regressive setup coupled with complex post-processing to predict future instances in a spatio-temporally consistent manner. In this paper, we depart from this paradigm and propose an efficient novel end-to-end framework named POWERBEV, which differs in several design choices aimed at reducing the inherent redundancy in previous methods. First, rather than predicting the future in an auto-regressive fashion, POWERBEV uses a parallel, multi-scale module built from lightweight 2D convolutional networks. Second, we show that segmentation and centripetal backward flow are sufficient for prediction, simplifying previous multi-task objectives by eliminating redundant output modalities. Building on this output representation, we propose a simple, flow warping-based post-processing approach which produces more stable instance associations across time. Through this lightweight yet powerful design, POWERBEV outperforms state-of-the-art baselines on the NuScenes Dataset and poses an alternative paradigm for BEV instance prediction. We made our code publicly available at: https://github.com/EdwardLeeLPZ/PowerBEV.

In this paper, we present a simple yet effective padding scheme that can be used as a drop-in module for existing convolutional neural networks. We call it partial convolution based padding, with the intuition that the padded region can be treated as holes and the original input as non-holes. Specifically, during the convolution operation, the convolution results are re-weighted near image borders based on the ratios between the padded area and the convolution sliding window area. Extensive experiments with various deep network models on ImageNet classification and semantic segmentation demonstrate that the proposed padding scheme consistently outperforms standard zero padding with better accuracy.

We propose a general framework called Text Modular Networks(TMNs) for building interpretable systems that learn to solve complex tasks by decomposing them into simpler ones solvable by existing models. To ensure solvability of simpler tasks, TMNs learn the textual input-output behavior (i.e., language) of existing models through their datasets. This differs from prior decomposition-based approaches which, besides being designed specifically for each complex task, produce decompositions independent of existing sub-models. Specifically, we focus on Question Answering (QA) and show how to train a next-question generator to sequentially produce sub-questions targeting appropriate sub-models, without additional human annotation. These sub-questions and answers provide a faithful natural language explanation of the model's reasoning. We use this framework to build ModularQA, a system that can answer multi-hop reasoning questions by decomposing them into sub-questions answerable by a neural factoid single-span QA model and a symbolic calculator. Our experiments show that ModularQA is more versatile than existing explainable systems for DROP and HotpotQA datasets, is more robust than state-of-the-art blackbox (uninterpretable) systems, and generates more understandable and trustworthy explanations compared to prior work.

Large deep learning models have achieved remarkable success in many scenarios. However, training large models is usually challenging, e.g., due to the high computational cost, the unstable and painfully slow optimization procedure, and the vulnerability to overfitting. To alleviate these problems, this work studies a divide-and-conquer strategy, i.e., dividing a large model into smaller modules, training them independently, and reassembling the trained modules to obtain the target model. This approach is promising since it avoids directly training large models from scratch. Nevertheless, implementing this idea is non-trivial, as it is difficult to ensure the compatibility of the independently trained modules. In this paper, we present an elegant solution to address this issue, i.e., we introduce a global, shared meta model to implicitly link all the modules together. This enables us to train highly compatible modules that collaborate effectively when they are assembled together. We further propose a module incubation mechanism that enables the meta model to be designed as an extremely shallow network. As a result, the additional overhead introduced by the meta model is minimalized. Though conceptually simple, our method significantly outperforms end-to-end (E2E) training in terms of both final accuracy and training efficiency. For example, on top of ViT-Huge, it improves the accuracy by 2.7% compared to the E2E baseline on ImageNet-1K, while saving the training cost by 43% in the meantime. Code is available at https://github.com/LeapLabTHU/Model-Assembling.

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.

Neural networks have become an increasingly popular tool for solving many real-world problems. They are a general framework for differentiable optimization which includes many other machine learning approaches as special cases. In this thesis we build a category-theoretic formalism around a class of neural networks exemplified by CycleGAN. CycleGAN is a collection of neural networks, closed under composition, whose inductive bias is increased by enforcing composition invariants, i.e. cycle-consistencies. Inspired by Functorial Data Migration, we specify the interconnection of these networks using a categorical schema, and network instances as set-valued functors on this schema. We also frame neural network architectures, datasets, models, and a number of other concepts in a categorical setting and thus show a special class of functors, rather than functions, can be learned using gradient descent. We use the category-theoretic framework to conceive a novel neural network architecture whose goal is to learn the task of object insertion and object deletion in images with unpaired data. We test the architecture on three different datasets and obtain promising results.

Information flows by routes inside the network via mechanisms implemented in the model. These routes can be represented as graphs where nodes correspond to token representations and edges to operations inside the network. We automatically build these graphs in a top-down manner, for each prediction leaving only the most important nodes and edges. In contrast to the existing workflows relying on activation patching, we do this through attribution: this allows us to efficiently uncover existing circuits with just a single forward pass. Additionally, the applicability of our method is far beyond patching: we do not need a human to carefully design prediction templates, and we can extract information flow routes for any prediction (not just the ones among the allowed templates). As a result, we can talk about model behavior in general, for specific types of predictions, or different domains. We experiment with Llama 2 and show that the role of some attention heads is overall important, e.g. previous token heads and subword merging heads. Next, we find similarities in Llama 2 behavior when handling tokens of the same part of speech. Finally, we show that some model components can be specialized on domains such as coding or multilingual texts.

Large language models (LLMs) have demonstrated remarkable prediction performance for a growing array of tasks. However, their rapid proliferation and increasing opaqueness have created a growing need for interpretability. Here, we ask whether we can automatically obtain natural language explanations for black box text modules. A "text module" is any function that maps text to a scalar continuous value, such as a submodule within an LLM or a fitted model of a brain region. "Black box" indicates that we only have access to the module's inputs/outputs. We introduce Summarize and Score (SASC), a method that takes in a text module and returns a natural language explanation of the module's selectivity along with a score for how reliable the explanation is. We study SASC in 3 contexts. First, we evaluate SASC on synthetic modules and find that it often recovers ground truth explanations. Second, we use SASC to explain modules found within a pre-trained BERT model, enabling inspection of the model's internals. Finally, we show that SASC can generate explanations for the response of individual fMRI voxels to language stimuli, with potential applications to fine-grained brain mapping. All code for using SASC and reproducing results is made available on Github.

Random walks are widely used for mining networks due to the computational efficiency of computing them. For instance, graph representation learning learns a d-dimensional embedding space, so that the nodes that tend to co-occur on random walks (a proxy of being in the same network neighborhood) are close in the embedding space. Specific local network topology (i.e., structure) influences the co-occurrence of nodes on random walks, so random walks of limited length capture only partial topological information, hence diminishing the performance of downstream methods. We explicitly capture all topological neighborhood information and improve performance by introducing orbit adjacencies that quantify the adjacencies of two nodes as co-occurring on a given pair of graphlet orbits, which are symmetric positions on graphlets (small, connected, non-isomorphic, induced subgraphs of a large network). Importantly, we mathematically prove that random walks on up to k nodes capture only a subset of all the possible orbit adjacencies for up to k-node graphlets. Furthermore, we enable orbit adjacency-based analysis of networks by developing an efficient GRaphlet-orbit ADjacency COunter (GRADCO), which exhaustively computes all 28 orbit adjacency matrices for up to four-node graphlets. Note that four-node graphlets suffice, because real networks are usually small-world. In large networks on around 20,000 nodes, GRADCOcomputesthe28matricesinminutes. Onsixrealnetworksfromvarious domains, we compare the performance of node-label predictors obtained by using the network embeddings based on our orbit adjacencies to those based on random walks. We find that orbit adjacencies, which include those unseen by random walks, outperform random walk-based adjacencies, demonstrating the importance of the inclusion of the topological neighborhood information that is unseen by random walks.

RAG systems consist of multiple modules to work together. However, these modules are usually separately trained. We argue that a system like RAG that incorporates multiple modules should be jointly optimized to achieve optimal performance. To demonstrate this, we design a specific pipeline called SmartRAG that includes a policy network and a retriever. The policy network can serve as 1) a decision maker that decides when to retrieve, 2) a query rewriter to generate a query most suited to the retriever, and 3) an answer generator that produces the final response with/without the observations. We then propose to jointly optimize the whole system using a reinforcement learning algorithm, with the reward designed to encourage the system to achieve the best performance with minimal retrieval cost. When jointly optimized, all the modules can be aware of how other modules are working and thus find the best way to work together as a complete system. Empirical results demonstrate that the jointly optimized SmartRAG can achieve better performance than separately optimized counterparts.

Most real-world graphs exhibit a hierarchical structure, which is often overlooked by existing graph generation methods. To address this limitation, we propose a novel graph generative network that captures the hierarchical nature of graphs and successively generates the graph sub-structures in a coarse-to-fine fashion. At each level of hierarchy, this model generates communities in parallel, followed by the prediction of cross-edges between communities using separate neural networks. This modular approach enables scalable graph generation for large and complex graphs. Moreover, we model the output distribution of edges in the hierarchical graph with a multinomial distribution and derive a recursive factorization for this distribution. This enables us to generate community graphs with integer-valued edge weights in an autoregressive manner. Empirical studies demonstrate the effectiveness and scalability of our proposed generative model, achieving state-of-the-art performance in terms of graph quality across various benchmark datasets. The code is available at https://github.com/Karami-m/HiGen_main.

Advancements in LLMs have recently unveiled challenges tied to computational efficiency and continual scalability due to their requirements of huge parameters, making the applications and evolution of these models on devices with limited computation resources and scenarios requiring various abilities increasingly cumbersome. Inspired by modularity within the human brain, there is a growing tendency to decompose LLMs into numerous functional modules, allowing for inference with part of modules and dynamic assembly of modules to tackle complex tasks, such as mixture-of-experts. To highlight the inherent efficiency and composability of the modular approach, we coin the term brick to represent each functional module, designating the modularized structure as configurable foundation models. In this paper, we offer a comprehensive overview and investigation of the construction, utilization, and limitation of configurable foundation models. We first formalize modules into emergent bricks - functional neuron partitions that emerge during the pre-training phase, and customized bricks - bricks constructed via additional post-training to improve the capabilities and knowledge of LLMs. Based on diverse functional bricks, we further present four brick-oriented operations: retrieval and routing, merging, updating, and growing. These operations allow for dynamic configuration of LLMs based on instructions to handle complex tasks. To verify our perspective, we conduct an empirical analysis on widely-used LLMs. We find that the FFN layers follow modular patterns with functional specialization of neurons and functional neuron partitions. Finally, we highlight several open issues and directions for future research. Overall, this paper aims to offer a fresh modular perspective on existing LLM research and inspire the future creation of more efficient and scalable foundational models.

Networks provide a powerful formalism for modeling complex systems by using a model of pairwise interactions. But much of the structure within these systems involves interactions that take place among more than two nodes at once; for example, communication within a group rather than person-to person, collaboration among a team rather than a pair of coauthors, or biological interaction between a set of molecules rather than just two. Such higher-order interactions are ubiquitous, but their empirical study has received limited attention, and little is known about possible organizational principles of such structures. Here we study the temporal evolution of 19 datasets with explicit accounting for higher-order interactions. We show that there is a rich variety of structure in our datasets but datasets from the same system types have consistent patterns of higher-order structure. Furthermore, we find that tie strength and edge density are competing positive indicators of higher-order organization, and these trends are consistent across interactions involving differing numbers of nodes. To systematically further the study of theories for such higher-order structures, we propose higher-order link prediction as a benchmark problem to assess models and algorithms that predict higher-order structure. We find a fundamental differences from traditional pairwise link prediction, with a greater role for local rather than long-range information in predicting the appearance of new interactions.

An approach to improve neural network interpretability is via clusterability, i.e., splitting a model into disjoint clusters that can be studied independently. We define a measure for clusterability and show that pre-trained models form highly enmeshed clusters via spectral graph clustering. We thus train models to be more modular using a "clusterability loss" function that encourages the formation of non-interacting clusters. Using automated interpretability techniques, we show that our method can help train models that are more modular and learn different, disjoint, and smaller circuits. We investigate CNNs trained on MNIST and CIFAR, small transformers trained on modular addition, and language models. Our approach provides a promising direction for training neural networks that learn simpler functions and are easier to interpret.

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.

State-of-the-art parameter-efficient fine-tuning methods rely on introducing adapter modules between the layers of a pretrained language model. However, such modules are trained separately for each task and thus do not enable sharing information across tasks. In this paper, we show that we can learn adapter parameters for all layers and tasks by generating them using shared hypernetworks, which condition on task, adapter position, and layer id in a transformer model. This parameter-efficient multi-task learning framework allows us to achieve the best of both worlds by sharing knowledge across tasks via hypernetworks while enabling the model to adapt to each individual task through task-specific adapters. Experiments on the well-known GLUE benchmark show improved performance in multi-task learning while adding only 0.29% parameters per task. We additionally demonstrate substantial performance improvements in few-shot domain generalization across a variety of tasks. Our code is publicly available in https://github.com/rabeehk/hyperformer.

In this paper we introduce the olog, or ontology log, a category-theoretic model for knowledge representation (KR). Grounded in formal mathematics, ologs can be rigorously formulated and cross-compared in ways that other KR models (such as semantic networks) cannot. An olog is similar to a relational database schema; in fact an olog can serve as a data repository if desired. Unlike database schemas, which are generally difficult to create or modify, ologs are designed to be user-friendly enough that authoring or reconfiguring an olog is a matter of course rather than a difficult chore. It is hoped that learning to author ologs is much simpler than learning a database definition language, despite their similarity. We describe ologs carefully and illustrate with many examples. As an application we show that any primitive recursive function can be described by an olog. We also show that ologs can be aligned or connected together into a larger network using functors. The various methods of information flow and institutions can then be used to integrate local and global world-views. We finish by providing several different avenues for future research.

Due to the cost of developing and training deep learning models from scratch, machine learning engineers have begun to reuse pre-trained models (PTMs) and fine-tune them for downstream tasks. PTM registries known as "model hubs" support engineers in distributing and reusing deep learning models. PTM packages include pre-trained weights, documentation, model architectures, datasets, and metadata. Mining the information in PTM packages will enable the discovery of engineering phenomena and tools to support software engineers. However, accessing this information is difficult - there are many PTM registries, and both the registries and the individual packages may have rate limiting for accessing the data. We present an open-source dataset, PTMTorrent, to facilitate the evaluation and understanding of PTM packages. This paper describes the creation, structure, usage, and limitations of the dataset. The dataset includes a snapshot of 5 model hubs and a total of 15,913 PTM packages. These packages are represented in a uniform data schema for cross-hub mining. We describe prior uses of this data and suggest research opportunities for mining using our dataset. The PTMTorrent dataset (v1) is available at: https://app.globus.org/file-manager?origin_id=55e17a6e-9d8f-11ed-a2a2-8383522b48d9&origin_path=%2F~%2F. Our dataset generation tools are available on GitHub: https://doi.org/10.5281/zenodo.7570357.

Recent advancements in Large Language Models (LLMs) such as GPT4 have displayed exceptional multi-modal capabilities in following open-ended instructions given images. However, the performance of these models heavily relies on design choices such as network structures, training data, and training strategies, and these choices have not been extensively discussed in the literature, making it difficult to quantify progress in this field. To address this issue, this paper presents a systematic and comprehensive study, quantitatively and qualitatively, on training such models. We implement over 20 variants with controlled settings. Concretely, for network structures, we compare different LLM backbones and model designs. For training data, we investigate the impact of data and sampling strategies. For instructions, we explore the influence of diversified prompts on the instruction-following ability of the trained models. For benchmarks, we contribute the first, to our best knowledge, comprehensive evaluation set including both image and video tasks through crowd-sourcing. Based on our findings, we present Lynx, which performs the most accurate multi-modal understanding while keeping the best multi-modal generation ability compared to existing open-sourced GPT4-style 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.

Training a unified multilingual model promotes knowledge transfer but inevitably introduces negative interference. Language-specific modeling methods show promise in reducing interference. However, they often rely on heuristics to distribute capacity and struggle to foster cross-lingual transfer via isolated modules. In this paper, we explore intrinsic task modularity within multilingual networks and leverage these observations to circumvent interference under multilingual translation. We show that neurons in the feed-forward layers tend to be activated in a language-specific manner. Meanwhile, these specialized neurons exhibit structural overlaps that reflect language proximity, which progress across layers. Based on these findings, we propose Neuron Specialization, an approach that identifies specialized neurons to modularize feed-forward layers and then continuously updates them through sparse networks. Extensive experiments show that our approach achieves consistent performance gains over strong baselines with additional analyses demonstrating reduced interference and increased knowledge transfer.

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in graphs such as large conjugated molecules, and social networks due to oversmoothing and oversquashing. Although Spectral GNNs and traditional neural networks such as recurrent neural networks and transformers mitigate these challenges, they often lack generalizability, or fail to capture detailed structural relationships or symmetries in the data. To address these concerns, we introduce Matrix Function Neural Networks (MFNs), a novel architecture that parameterizes non-local interactions through analytic matrix equivariant functions. Employing resolvent expansions offers a straightforward implementation and the potential for linear scaling with system size. The MFN architecture achieves stateof-the-art performance in standard graph benchmarks, such as the ZINC and TU datasets, and is able to capture intricate non-local interactions in quantum systems, paving the way to new state-of-the-art force fields.

Deep learning has proven itself as a successful set of models for learning useful semantic representations of data. These, however, are mostly implicitly learned as part of a classification task. In this paper we propose the triplet network model, which aims to learn useful representations by distance comparisons. A similar model was defined by Wang et al. (2014), tailor made for learning a ranking for image information retrieval. Here we demonstrate using various datasets that our model learns a better representation than that of its immediate competitor, the Siamese network. We also discuss future possible usage as a framework for unsupervised learning.

In this work, we present a new network design paradigm. Our goal is to help advance the understanding of network design and discover design principles that generalize across settings. Instead of focusing on designing individual network instances, we design network design spaces that parametrize populations of networks. The overall process is analogous to classic manual design of networks, but elevated to the design space level. Using our methodology we explore the structure aspect of network design and arrive at a low-dimensional design space consisting of simple, regular networks that we call RegNet. The core insight of the RegNet parametrization is surprisingly simple: widths and depths of good networks can be explained by a quantized linear function. We analyze the RegNet design space and arrive at interesting findings that do not match the current practice of network design. The RegNet design space provides simple and fast networks that work well across a wide range of flop regimes. Under comparable training settings and flops, the RegNet models outperform the popular EfficientNet models while being up to 5x faster on GPUs.

Graph Convolutional Neural Networks (GCNs) possess strong capabilities for processing graph data in non-grid domains. They can capture the topological logical structure and node features in graphs and integrate them into nodes' final representations. GCNs have been extensively studied in various fields, such as recommendation systems, social networks, and protein molecular structures. With the increasing application of graph neural networks, research has focused on improving their performance while compressing their size. In this work, a plug-in module named Graph Knowledge Enhancement and Distillation Module (GKEDM) is proposed. GKEDM can enhance node representations and improve the performance of GCNs by extracting and aggregating graph information via multi-head attention mechanism. Furthermore, GKEDM can serve as an auxiliary transferor for knowledge distillation. With a specially designed attention distillation method, GKEDM can distill the knowledge of large teacher models into high-performance and compact student models. Experiments on multiple datasets demonstrate that GKEDM can significantly improve the performance of various GCNs with minimal overhead. Furthermore, it can efficiently transfer distilled knowledge from large teacher networks to small student networks via attention distillation.

Representation learning on heterogeneous graphs aims to obtain meaningful node representations to facilitate various downstream tasks, such as node classification and link prediction. Existing heterogeneous graph learning methods are primarily developed by following the propagation mechanism of node representations. There are few efforts on studying the role of relations for improving the learning of more fine-grained node representations. Indeed, it is important to collaboratively learn the semantic representations of relations and discern node representations with respect to different relation types. To this end, in this paper, we propose a novel Relation-aware Heterogeneous Graph Neural Network, namely R-HGNN, to learn node representations on heterogeneous graphs at a fine-grained level by considering relation-aware characteristics. Specifically, a dedicated graph convolution component is first designed to learn unique node representations from each relation-specific graph separately. Then, a cross-relation message passing module is developed to improve the interactions of node representations across different relations. Also, the relation representations are learned in a layer-wise manner to capture relation semantics, which are used to guide the node representation learning process. Moreover, a semantic fusing module is presented to aggregate relation-aware node representations into a compact representation with the learned relation representations. Finally, we conduct extensive experiments on a variety of graph learning tasks, and experimental results demonstrate that our approach consistently outperforms existing methods among all the tasks.

In this paper, we present a new MTL framework that searches for structures optimized for multiple tasks with diverse graph topologies and shares features among tasks. We design a restricted DAG-based central network with read-in/read-out layers to build topologically diverse task-adaptive structures while limiting search space and time. We search for a single optimized network that serves as multiple task adaptive sub-networks using our three-stage training process. To make the network compact and discretized, we propose a flow-based reduction algorithm and a squeeze loss used in the training process. We evaluate our optimized network on various public MTL datasets and show ours achieves state-of-the-art performance. An extensive ablation study experimentally validates the effectiveness of the sub-module and schemes in our framework.

Predicting multiple real-world tasks in a single model often requires a particularly diverse feature space. Multimodal (MM) models aim to extract the synergistic predictive potential of multiple data types to create a shared feature space with aligned semantic meaning across inputs of drastically varying sizes (i.e. images, text, sound). Most current MM architectures fuse these representations in parallel, which not only limits their interpretability but also creates a dependency on modality availability. We present MultiModN, a multimodal, modular network that fuses latent representations in a sequence of any number, combination, or type of modality while providing granular real-time predictive feedback on any number or combination of predictive tasks. MultiModN's composable pipeline is interpretable-by-design, as well as innately multi-task and robust to the fundamental issue of biased missingness. We perform four experiments on several benchmark MM datasets across 10 real-world tasks (predicting medical diagnoses, academic performance, and weather), and show that MultiModN's sequential MM fusion does not compromise performance compared with a baseline of parallel fusion. By simulating the challenging bias of missing not-at-random (MNAR), this work shows that, contrary to MultiModN, parallel fusion baselines erroneously learn MNAR and suffer catastrophic failure when faced with different patterns of MNAR at inference. To the best of our knowledge, this is the first inherently MNAR-resistant approach to MM modeling. In conclusion, MultiModN provides granular insights, robustness, and flexibility without compromising performance.

Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified communities and connectivities, and evaluated clustering coefficients and betweenness centrality of pivotal nodes, uncovering fascinating knowledge architectures. The graph has an inherently scale-free nature, is highly connected, and can be used for graph reasoning by taking advantage of transitive and isomorphic properties that reveal unprecedented interdisciplinary relationships that can be used to answer queries, identify gaps in knowledge, propose never-before-seen material designs, and predict material behaviors. We compute deep node embeddings for combinatorial node similarity ranking for use in a path sampling strategy links dissimilar concepts that have previously not been related. One comparison revealed structural parallels between biological materials and Beethoven's 9th Symphony, highlighting shared patterns of complexity through isomorphic mapping. In another example, the algorithm proposed a hierarchical mycelium-based composite based on integrating path sampling with principles extracted from Kandinsky's 'Composition VII' painting. The resulting material integrates an innovative set of concepts that include a balance of chaos/order, adjustable porosity, mechanical strength, and complex patterned chemical functionalization. We uncover other isomorphisms across science, technology and art, revealing a nuanced ontology of immanence that reveal a context-dependent heterarchical interplay of constituents. Graph-based generative AI achieves a far higher degree of novelty, explorative capacity, and technical detail, than conventional approaches and establishes a widely useful framework for innovation by revealing hidden connections.

Prediction tasks over nodes and edges in networks require careful effort in engineering features used by learning algorithms. Recent research in the broader field of representation learning has led to significant progress in automating prediction by learning the features themselves. However, present feature learning approaches are not expressive enough to capture the diversity of connectivity patterns observed in networks. Here we propose node2vec, an algorithmic framework for learning continuous feature representations for nodes in networks. In node2vec, we learn a mapping of nodes to a low-dimensional space of features that maximizes the likelihood of preserving network neighborhoods of nodes. We define a flexible notion of a node's network neighborhood and design a biased random walk procedure, which efficiently explores diverse neighborhoods. Our algorithm generalizes prior work which is based on rigid notions of network neighborhoods, and we argue that the added flexibility in exploring neighborhoods is the key to learning richer representations. We demonstrate the efficacy of node2vec over existing state-of-the-art techniques on multi-label classification and link prediction in several real-world networks from diverse domains. Taken together, our work represents a new way for efficiently learning state-of-the-art task-independent representations in complex networks.

We define the bicategory of Graph Convolutional Neural Networks GCNN_n for an arbitrary graph with n nodes. We show it can be factored through the already existing categorical constructions for deep learning called Para and Lens with the base category set to the CoKleisli category of the product comonad. We prove that there exists an injective-on-objects, faithful 2-functor GCNN_n to Para(CoKl(R^{n times n} times -)). We show that this construction allows us to treat the adjacency matrix of a GCNN as a global parameter instead of a a local, layer-wise one. This gives us a high-level categorical characterisation of a particular kind of inductive bias GCNNs possess. Lastly, we hypothesize about possible generalisations of GCNNs to general message-passing graph neural networks, connections to equivariant learning, and the (lack of) functoriality of activation functions.

Higher-order interactions (HOIs) are ubiquitous in real-world complex systems and applications. Investigation of deep learning for HOIs, thus, has become a valuable agenda for the data mining and machine learning communities. As networks of HOIs are expressed mathematically as hypergraphs, hypergraph neural networks (HNNs) have emerged as a powerful tool for representation learning on hypergraphs. Given the emerging trend, we present the first survey dedicated to HNNs, with an in-depth and step-by-step guide. Broadly, the present survey overviews HNN architectures, training strategies, and applications. First, we break existing HNNs down into four design components: (i) input features, (ii) input structures, (iii) message-passing schemes, and (iv) training strategies. Second, we examine how HNNs address and learn HOIs with each of their components. Third, we overview the recent applications of HNNs in recommendation, bioinformatics and medical science, time series analysis, and computer vision. Lastly, we conclude with a discussion on limitations and future directions.

Recent works have shown that Large Language Models (LLMs) could empower traditional neuro-symbolic models via programming capabilities to translate language into module descriptions, thus achieving strong visual reasoning results while maintaining the model's transparency and efficiency. However, these models usually exhaustively generate the entire code snippet given each new instance of a task, which is extremely ineffective. We propose generative neuro-symbolic visual reasoning by growing and reusing modules. Specifically, our model consists of three unique stages, module initialization, module generation, and module execution. First, given a vision-language task, we adopt LLMs to examine whether we could reuse and grow over established modules to handle this new task. If not, we initialize a new module needed by the task and specify the inputs and outputs of this new module. After that, the new module is created by querying LLMs to generate corresponding code snippets that match the requirements. In order to get a better sense of the new module's ability, we treat few-shot training examples as test cases to see if our new module could pass these cases. If yes, the new module is added to the module library for future reuse. Finally, we evaluate the performance of our model on the testing set by executing the parsed programs with the newly made visual modules to get the results. We find the proposed model possesses several advantages. First, it performs competitively on standard tasks like visual question answering and referring expression comprehension; Second, the modules learned from one task can be seamlessly transferred to new tasks; Last but not least, it is able to adapt to new visual reasoning tasks by observing a few training examples and reusing modules.

Recent works have demonstrated the benefits of capturing long-distance dependency in graphs by deeper graph neural networks (GNNs). But deeper GNNs suffer from the long-lasting scalability challenge due to the neighborhood explosion problem in large-scale graphs. In this work, we propose to capture long-distance dependency in graphs by shallower models instead of deeper models, which leads to a much more efficient model, LazyGNN, for graph representation learning. Moreover, we demonstrate that LazyGNN is compatible with existing scalable approaches (such as sampling methods) for further accelerations through the development of mini-batch LazyGNN. Comprehensive experiments demonstrate its superior prediction performance and scalability on large-scale benchmarks. The implementation of LazyGNN is available at https://github.com/RXPHD/Lazy_GNN.

Protein function prediction is a crucial task in bioinformatics, with significant implications for understanding biological processes and disease mechanisms. While the relationship between sequence and function has been extensively explored, translating protein structure to function continues to present substantial challenges. Various models, particularly, CNN and graph-based deep learning approaches that integrate structural and functional data, have been proposed to address these challenges. However, these methods often fall short in elucidating the functional significance of key residues essential for protein functionality, as they predominantly adopt a retrospective perspective, leading to suboptimal performance. Inspired by region proposal networks in computer vision, we introduce the Protein Region Proposal Network (ProteinRPN) for accurate protein function prediction. Specifically, the region proposal module component of ProteinRPN identifies potential functional regions (anchors) which are refined through the hierarchy-aware node drop pooling layer favoring nodes with defined secondary structures and spatial proximity. The representations of the predicted functional nodes are enriched using attention mechanisms and subsequently fed into a Graph Multiset Transformer, which is trained with supervised contrastive (SupCon) and InfoNCE losses on perturbed protein structures. Our model demonstrates significant improvements in predicting Gene Ontology (GO) terms, effectively localizing functional residues within protein structures. The proposed framework provides a robust, scalable solution for protein function annotation, advancing the understanding of protein structure-function relationships in computational biology.

Recent progress in Graph Neural Networks has resulted in wide adoption by many applications, including recommendation systems. The reason for Graph Neural Networks' superiority over other approaches is that many problems in recommendation systems can be naturally modeled as graphs, where nodes can be either users or items and edges represent preference relationships. In current Graph Neural Network approaches, nodes are represented with a static vector learned at training time. This static vector might only be suitable to capture some of the nuances of users or items they define. To overcome this limitation, we propose using a recently proposed model inspired by category theory: Sheaf Neural Networks. Sheaf Neural Networks, and its connected Laplacian, can address the previous problem by associating every node (and edge) with a vector space instead than a single vector. The vector space representation is richer and allows picking the proper representation at inference time. This approach can be generalized for different related tasks on graphs and achieves state-of-the-art performance in terms of F1-Score@N in collaborative filtering and Hits@20 in link prediction. For collaborative filtering, the approach is evaluated on the MovieLens 100K with a 5.1% improvement, on MovieLens 1M with a 5.4% improvement and on Book-Crossing with a 2.8% improvement, while for link prediction on the ogbl-ddi dataset with a 1.6% refinement with respect to the respective baselines.

Autonomous driving technology, a catalyst for revolutionizing transportation and urban mobility, has the tend to transition from rule-based systems to data-driven strategies. Traditional module-based systems are constrained by cumulative errors among cascaded modules and inflexible pre-set rules. In contrast, end-to-end autonomous driving systems have the potential to avoid error accumulation due to their fully data-driven training process, although they often lack transparency due to their "black box" nature, complicating the validation and traceability of decisions. Recently, large language models (LLMs) have demonstrated abilities including understanding context, logical reasoning, and generating answers. A natural thought is to utilize these abilities to empower autonomous driving. By combining LLM with foundation vision models, it could open the door to open-world understanding, reasoning, and few-shot learning, which current autonomous driving systems are lacking. In this paper, we systematically review a research line about Large Language Models for Autonomous Driving (LLM4AD). This study evaluates the current state of technological advancements, distinctly outlining the principal challenges and prospective directions for the field. For the convenience of researchers in academia and industry, we provide real-time updates on the latest advances in the field as well as relevant open-source resources via the designated link: https://github.com/Thinklab-SJTU/Awesome-LLM4AD.

We present an agentic, autonomous graph expansion framework that iteratively structures and refines knowledge in situ. Unlike conventional knowledge graph construction methods relying on static extraction or single-pass learning, our approach couples a reasoning-native large language model with a continually updated graph representation. At each step, the system actively generates new concepts and relationships, merges them into a global graph, and formulates subsequent prompts based on its evolving structure. Through this feedback-driven loop, the model organizes information into a scale-free network characterized by hub formation, stable modularity, and bridging nodes that link disparate knowledge clusters. Over hundreds of iterations, new nodes and edges continue to appear without saturating, while centrality measures and shortest path distributions evolve to yield increasingly distributed connectivity. Our analysis reveals emergent patterns, such as the rise of highly connected 'hub' concepts and the shifting influence of 'bridge' nodes, indicating that agentic, self-reinforcing graph construction can yield open-ended, coherent knowledge structures. Applied to materials design problems, we present compositional reasoning experiments by extracting node-specific and synergy-level principles to foster genuinely novel knowledge synthesis, yielding cross-domain ideas that transcend rote summarization and strengthen the framework's potential for open-ended scientific discovery. We discuss other applications in scientific discovery and outline future directions for enhancing scalability and interpretability.

Large Language Models (LLMs) typically generate outputs token by token using a fixed compute budget, leading to inefficient resource utilization. To address this shortcoming, recent advancements in mixture of expert (MoE) models, speculative decoding, and early exit strategies leverage the insight that computational demands can vary significantly based on the complexity and nature of the input. However, identifying optimal routing patterns for dynamic execution remains an open challenge, limiting the full potential of these adaptive methods. To address this need, we study adaptive computation in LLMs more systematically. We propose a novel framework that integrates smaller auxiliary modules within each Feed-Forward Network layer of the LLM. This design enables dynamic routing of tokens based on task complexity: tokens can be processed by either the small or big modules at each layer, or even bypass certain layers entirely. This allows us to introduce a novel notion of a token's difficulty, defined by its potential to benefit from additional computational resources. Importantly, by employing oracles to identify optimal patterns of adaptive computations, we gain valuable insights into the internal workings of LLMs and the routing processes in a simplified heterogeneous MoE setup. We show that trained routers operate differently from oracles and often yield suboptimal solutions. Notably, activating a large module in just one layer outperforms models that use large modules across all layers, underscoring the gap between practical implementations of routing in MoE models and theoretical optima for adaptive computation.

This paper discusses a simple and explicit toy-model example of the categorical Hopfield equations introduced in previous work of Manin and the author. These describe dynamical assignments of resources to networks, where resources are objects in unital symmetric monoidal categories and assignments are realized by summing functors. The special case discussed here is based on computational resources (computational models of neurons) as objects in a category of DNNs, with a simple choice of the endofunctors defining the Hopfield equations that reproduce the usual updating of the weights in DNNs by gradient descent.

Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently they have to be trained or fine-tuned for new tasks. Without training or fine-tuning, scientific language models could be used for such low-data tasks through their announced zero- and few-shot capabilities. However, their predictive quality at activity prediction is lacking. In this work, we envision a novel type of activity prediction model that is able to adapt to new prediction tasks at inference time, via understanding textual information describing the task. To this end, we propose a new architecture with separate modules for chemical and natural language inputs, and a contrastive pre-training objective on data from large biochemical databases. In extensive experiments, we show that our method CLAMP yields improved predictive performance on few-shot learning benchmarks and zero-shot problems in drug discovery. We attribute the advances of our method to the modularized architecture and to our pre-training objective.

Graphs have often been used to answer questions about the interaction between real-world entities by taking advantage of their capacity to represent complex topologies. Complex networks are known to be graphs that capture such non-trivial topologies; they are able to represent human phenomena such as epidemic processes, the dynamics of populations, and the urbanization of cities. The investigation of complex networks has been extrapolated to many fields of science, with particular emphasis on computing techniques, including artificial intelligence. In such a case, the analysis of the interaction between entities of interest is transposed to the internal learning of algorithms, a paradigm whose investigation is able to expand the state of the art in Computer Science. By exploring this paradigm, this thesis puts together complex networks and machine learning techniques to improve the understanding of the human phenomena observed in pandemics, pendular migration, and street networks. Accordingly, we contribute with: (i) a new neural network architecture capable of modeling dynamic processes observed in spatial and temporal data with applications in epidemics propagation, weather forecasting, and patient monitoring in intensive care units; (ii) a machine-learning methodology for analyzing and predicting links in the scope of human mobility between all the cities of Brazil; and, (iii) techniques for identifying inconsistencies in the urban planning of cities while tracking the most influential vertices, with applications over Brazilian and worldwide cities. We obtained results sustained by sound evidence of advances to the state of the art in artificial intelligence, rigorous formalisms, and ample experimentation. Our findings rely upon real-world applications in a range of domains, demonstrating the applicability of our methodologies.

This work explores hypernetworks: an approach of using a one network, also known as a hypernetwork, to generate the weights for another network. Hypernetworks provide an abstraction that is similar to what is found in nature: the relationship between a genotype - the hypernetwork - and a phenotype - the main network. Though they are also reminiscent of HyperNEAT in evolution, our hypernetworks are trained end-to-end with backpropagation and thus are usually faster. The focus of this work is to make hypernetworks useful for deep convolutional networks and long recurrent networks, where hypernetworks can be viewed as relaxed form of weight-sharing across layers. Our main result is that hypernetworks can generate non-shared weights for LSTM and achieve near state-of-the-art results on a variety of sequence modelling tasks including character-level language modelling, handwriting generation and neural machine translation, challenging the weight-sharing paradigm for recurrent networks. Our results also show that hypernetworks applied to convolutional networks still achieve respectable results for image recognition tasks compared to state-of-the-art baseline models while requiring fewer learnable parameters.

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.

We introduce Adapters, an open-source library that unifies parameter-efficient and modular transfer learning in large language models. By integrating 10 diverse adapter methods into a unified interface, Adapters offers ease of use and flexible configuration. Our library allows researchers and practitioners to leverage adapter modularity through composition blocks, enabling the design of complex adapter setups. We demonstrate the library's efficacy by evaluating its performance against full fine-tuning on various NLP tasks. Adapters provides a powerful tool for addressing the challenges of conventional fine-tuning paradigms and promoting more efficient and modular transfer learning. The library is available via https://adapterhub.ml/adapters.

This paper considers the learning of logical (Boolean) functions with focus on the generalization on the unseen (GOTU) setting, a strong case of out-of-distribution generalization. This is motivated by the fact that the rich combinatorial nature of data in certain reasoning tasks (e.g., arithmetic/logic) makes representative data sampling challenging, and learning successfully under GOTU gives a first vignette of an 'extrapolating' or 'reasoning' learner. We then study how different network architectures trained by (S)GD perform under GOTU and provide both theoretical and experimental evidence that for a class of network models including instances of Transformers, random features models, and diagonal linear networks, a min-degree-interpolator (MDI) is learned on the unseen. We also provide evidence that other instances with larger learning rates or mean-field networks reach leaky MDIs. These findings lead to two implications: (1) we provide an explanation to the length generalization problem (e.g., Anil et al. 2022); (2) we introduce a curriculum learning algorithm called Degree-Curriculum that learns monomials more efficiently by incrementing supports.

The Non-Local Network (NLNet) presents a pioneering approach for capturing long-range dependencies, via aggregating query-specific global context to each query position. However, through a rigorous empirical analysis, we have found that the global contexts modeled by non-local network are almost the same for different query positions within an image. In this paper, we take advantage of this finding to create a simplified network based on a query-independent formulation, which maintains the accuracy of NLNet but with significantly less computation. We further observe that this simplified design shares similar structure with Squeeze-Excitation Network (SENet). Hence we unify them into a three-step general framework for global context modeling. Within the general framework, we design a better instantiation, called the global context (GC) block, which is lightweight and can effectively model the global context. The lightweight property allows us to apply it for multiple layers in a backbone network to construct a global context network (GCNet), which generally outperforms both simplified NLNet and SENet on major benchmarks for various recognition tasks. The code and configurations are released at https://github.com/xvjiarui/GCNet.

Complex networks provide a means to describe cities through their street mesh, expressing characteristics that refer to the structure and organization of an urban zone. Although other studies have used complex networks to model street meshes, we observed a lack of methods to characterize the relationship between cities by using their topological features. Accordingly, this paper aims to describe interactions between cities by using vectors of topological features extracted from their street meshes represented as complex networks. The methodology of this study is based on the use of digital maps. Over the computational representation of such maps, we extract global complex-network features that embody the characteristics of the cities. These vectors allow for the use of multidimensional projection and clustering techniques, enabling a similarity-based comparison of the street meshes. We experiment with 645 cities from the Brazilian state of Sao Paulo. Our results show how the joint of global features describes urban indicators that are deep-rooted in the network's topology and how they reveal characteristics and similarities among sets of cities that are separated from each other.

Many interpretable AI approaches have been proposed to provide plausible explanations for a model's decision-making. However, configuring an explainable model that effectively communicates among computational modules has received less attention. A recently proposed shared global workspace theory showed that networks of distributed modules can benefit from sharing information with a bottlenecked memory because the communication constraints encourage specialization, compositionality, and synchronization among the modules. Inspired by this, we propose Concept-Centric Transformers, a simple yet effective configuration of the shared global workspace for interpretability, consisting of: i) an object-centric-based memory module for extracting semantic concepts from input features, ii) a cross-attention mechanism between the learned concept and input embeddings, and iii) standard classification and explanation losses to allow human analysts to directly assess an explanation for the model's classification reasoning. We test our approach against other existing concept-based methods on classification tasks for various datasets, including CIFAR100, CUB-200-2011, and ImageNet, and we show that our model achieves better classification accuracy than all baselines across all problems but also generates more consistent concept-based explanations of classification output.

The presence of linear paths in parameter space between two different network solutions in certain cases, i.e., linear mode connectivity (LMC), has garnered interest from both theoretical and practical fronts. There has been significant research that either practically designs algorithms catered for connecting networks by adjusting for the permutation symmetries as well as some others that more theoretically construct paths through which networks can be connected. Yet, the core reasons for the occurrence of LMC, when in fact it does occur, in the highly non-convex loss landscapes of neural networks are far from clear. In this work, we take a step towards understanding it by providing a model of how the loss landscape needs to behave topographically for LMC (or the lack thereof) to manifest. Concretely, we present a `mountainside and ridge' perspective that helps to neatly tie together different geometric features that can be spotted in the loss landscape along the training runs. We also complement this perspective by providing a theoretical analysis of the barrier height, for which we provide empirical support, and which additionally extends as a faithful predictor of layer-wise LMC. We close with a toy example that provides further intuition on how barriers arise in the first place, all in all, showcasing the larger aim of the work -- to provide a working model of the landscape and its topography for the occurrence of LMC.

In this work we develop a new method, named Sub-graph Permutation Equivariant Networks (SPEN), which provides a framework for building graph neural networks that operate on sub-graphs, while using a base update function that is permutation equivariant, that are equivariant to a novel choice of automorphism group. Message passing neural networks have been shown to be limited in their expressive power and recent approaches to over come this either lack scalability or require structural information to be encoded into the feature space. The general framework presented here overcomes the scalability issues associated with global permutation equivariance by operating more locally on sub-graphs. In addition, through operating on sub-graphs the expressive power of higher-dimensional global permutation equivariant networks is improved; this is due to fact that two non-distinguishable graphs often contain distinguishable sub-graphs. Furthermore, the proposed framework only requires a choice of k-hops for creating ego-network sub-graphs and a choice of representation space to be used for each layer, which makes the method easily applicable across a range of graph based domains. We experimentally validate the method on a range of graph benchmark classification tasks, demonstrating statistically indistinguishable results from the state-of-the-art on six out of seven benchmarks. Further, we demonstrate that the use of local update functions offers a significant improvement in GPU memory over global methods.

In this paper, we present LiGNN, a deployed large-scale Graph Neural Networks (GNNs) Framework. We share our insight on developing and deployment of GNNs at large scale at LinkedIn. We present a set of algorithmic improvements to the quality of GNN representation learning including temporal graph architectures with long term losses, effective cold start solutions via graph densification, ID embeddings and multi-hop neighbor sampling. We explain how we built and sped up by 7x our large-scale training on LinkedIn graphs with adaptive sampling of neighbors, grouping and slicing of training data batches, specialized shared-memory queue and local gradient optimization. We summarize our deployment lessons and learnings gathered from A/B test experiments. The techniques presented in this work have contributed to an approximate relative improvements of 1% of Job application hearing back rate, 2% Ads CTR lift, 0.5% of Feed engaged daily active users, 0.2% session lift and 0.1% weekly active user lift from people recommendation. We believe that this work can provide practical solutions and insights for engineers who are interested in applying Graph neural networks at large scale.

Representation learning on text-attributed graphs (TAGs) has become a critical research problem in recent years. A typical example of a TAG is a paper citation graph, where the text of each paper serves as node attributes. Initial graph neural network (GNN) pipelines handled these text attributes by transforming them into shallow or hand-crafted features, such as skip-gram or bag-of-words features. Recent efforts have focused on enhancing these pipelines with language models (LMs), which typically demand intricate designs and substantial computational resources. With the advent of powerful large language models (LLMs) such as GPT or Llama2, which demonstrate an ability to reason and to utilize general knowledge, there is a growing need for techniques which combine the textual modelling abilities of LLMs with the structural learning capabilities of GNNs. Hence, in this work, we focus on leveraging LLMs to capture textual information as features, which can be used to boost GNN performance on downstream tasks. A key innovation is our use of explanations as features: we prompt an LLM to perform zero-shot classification, request textual explanations for its decision-making process, and design an LLM-to-LM interpreter to translate these explanations into informative features for downstream GNNs. Our experiments demonstrate that our method achieves state-of-the-art results on well-established TAG datasets, including Cora, PubMed, ogbn-arxiv, as well as our newly introduced dataset, tape-arxiv23. Furthermore, our method significantly speeds up training, achieving a 2.88 times improvement over the closest baseline on ogbn-arxiv. Lastly, we believe the versatility of the proposed method extends beyond TAGs and holds the potential to enhance other tasks involving graph-text data. Our codes and datasets are available at: https://github.com/XiaoxinHe/TAPE.

Artefact descriptions are the primary carriers of engineering design knowledge that is both an outcome and a driver of the design process. While an artefact could be described in different connotations, the design process requires a description to embody engineering design knowledge, which is expressed in the text through intricate placement of entities and relationships. As large-language models learn from all kinds of text merely as a sequence of characters/tokens, these are yet to generate text that embodies explicit engineering design facts. Existing ontological design theories are less likely to guide the large-language models whose applications are currently limited to ideation and learning purposes. In this article, we explicate engineering design knowledge as knowledge graphs from a large sample of 33,881 patent documents. We examine the constituents of these knowledge graphs to understand the linguistic and structural basis of engineering design knowledge. In terms of linguistic basis, we observe that entities and relationships could be generalised to 64 and 24 linguistic syntaxes. While relationships mainly capture attributes ('of'), structure ('in', 'with'), purpose ('to', 'for'), hierarchy ('include'), exemplification ('such as'), and behaviour ('to', 'from'), the hierarchical relationships could specifically be identified using 75 unique syntaxes. To understand the structural basis, we draw inspiration from various studies on biological/ecological networks and discover motifs from patent knowledge graphs. We identify four 3-node and four 4-node patterns that could further be converged and simplified into sequence [->...->], aggregation [->...<-], and hierarchy [<-...->]. Expected to guide large-language model based design tools, we propose few regulatory precepts for concretising abstract entities and relationships within subgraphs, while explicating hierarchical structures.

Graph neural architecture search has sparked much attention as Graph Neural Networks (GNNs) have shown powerful reasoning capability in many relational tasks. However, the currently used graph search space overemphasizes learning node features and neglects mining hierarchical relational information. Moreover, due to diverse mechanisms in the message passing, the graph search space is much larger than that of CNNs. This hinders the straightforward application of classical search strategies for exploring complicated graph search space. We propose Automatic Relation-aware Graph Network Proliferation (ARGNP) for efficiently searching GNNs with a relation-guided message passing mechanism. Specifically, we first devise a novel dual relation-aware graph search space that comprises both node and relation learning operations. These operations can extract hierarchical node/relational information and provide anisotropic guidance for message passing on a graph. Second, analogous to cell proliferation, we design a network proliferation search paradigm to progressively determine the GNN architectures by iteratively performing network division and differentiation. The experiments on six datasets for four graph learning tasks demonstrate that GNNs produced by our method are superior to the current state-of-the-art hand-crafted and search-based GNNs. Codes are available at https://github.com/phython96/ARGNP.

Temporal networks have been widely used to model real-world complex systems such as financial systems and e-commerce systems. In a temporal network, the joint neighborhood of a set of nodes often provides crucial structural information useful for predicting whether they may interact at a certain time. However, recent representation learning methods for temporal networks often fail to extract such information or depend on online construction of structural features, which is time-consuming. To address the issue, this work proposes Neighborhood-Aware Temporal network model (NAT). For each node in the network, NAT abandons the commonly-used one-single-vector-based representation while adopting a novel dictionary-type neighborhood representation. Such a dictionary representation records a downsampled set of the neighboring nodes as keys, and allows fast construction of structural features for a joint neighborhood of multiple nodes. We also design a dedicated data structure termed N-cache to support parallel access and update of those dictionary representations on GPUs. NAT gets evaluated over seven real-world large-scale temporal networks. NAT not only outperforms all cutting-edge baselines by averaged 1.2% and 4.2% in transductive and inductive link prediction accuracy, respectively, but also keeps scalable by achieving a speed-up of 4.1-76.7x against the baselines that adopt joint structural features and achieves a speed-up of 1.6-4.0x against the baselines that cannot adopt those features. The link to the code: https: //github.com/Graph-COM/Neighborhood-Aware-Temporal-Network.

Complex networks can be used for modeling street meshes and urban agglomerates. With such a model, many aspects of a city can be investigated to promote a better quality of life to its citizens. Along these lines, this paper proposes a set of distance-based pattern-discovery algorithmic instruments to improve urban structures modeled as complex networks, detecting nodes that lack access from/to points of interest in a given city. Furthermore, we introduce a greedy algorithm that is able to recommend improvements to the structure of a city by suggesting where points of interest are to be placed. We contribute to a thorough process to deal with complex networks, including mathematical modeling and algorithmic innovation. The set of our contributions introduces a systematic manner to treat a recurrent problem of broad interest in cities.

Large language models (LLMs), while exhibiting exceptional performance, suffer from hallucinations, especially on knowledge-intensive tasks. Existing works propose to augment LLMs with individual text units retrieved from external knowledge corpora to alleviate the issue. However, in many domains, texts are interconnected (e.g., academic papers in a bibliographic graph are linked by citations and co-authorships) which form a (text-attributed) graph. The knowledge in such graphs is encoded not only in single texts/nodes but also in their associated connections. To facilitate the research of augmenting LLMs with graphs, we manually construct a Graph Reasoning Benchmark dataset called GRBench, containing 1,740 questions that can be answered with the knowledge from 10 domain graphs. Then, we propose a simple and effective framework called Graph Chain-of-thought (Graph-CoT) to augment LLMs with graphs by encouraging LLMs to reason on the graph iteratively. Each Graph-CoT iteration consists of three sub-steps: LLM reasoning, LLM-graph interaction, and graph execution. We conduct systematic experiments with three LLM backbones on GRBench, where Graph-CoT outperforms the baselines consistently. The code is available at https://github.com/PeterGriffinJin/Graph-CoT.

Labeling neural network submodules with human-legible descriptions is useful for many downstream tasks: such descriptions can surface failures, guide interventions, and perhaps even explain important model behaviors. To date, most mechanistic descriptions of trained networks have involved small models, narrowly delimited phenomena, and large amounts of human labor. Labeling all human-interpretable sub-computations in models of increasing size and complexity will almost certainly require tools that can generate and validate descriptions automatically. Recently, techniques that use learned models in-the-loop for labeling have begun to gain traction, but methods for evaluating their efficacy are limited and ad-hoc. How should we validate and compare open-ended labeling tools? This paper introduces FIND (Function INterpretation and Description), a benchmark suite for evaluating the building blocks of automated interpretability methods. FIND contains functions that resemble components of trained neural networks, and accompanying descriptions of the kind we seek to generate. The functions are procedurally constructed across textual and numeric domains, and involve a range of real-world complexities, including noise, composition, approximation, and bias. We evaluate new and existing methods that use language models (LMs) to produce code-based and language descriptions of function behavior. We find that an off-the-shelf LM augmented with only black-box access to functions can sometimes infer their structure, acting as a scientist by forming hypotheses, proposing experiments, and updating descriptions in light of new data. However, LM-based descriptions tend to capture global function behavior and miss local corruptions. These results show that FIND will be useful for characterizing the performance of more sophisticated interpretability methods before they are applied to real-world models.

The performance of a language model has been shown to be effectively modeled as a power-law in its parameter count. Here we study the scaling behaviors of Routing Networks: architectures that conditionally use only a subset of their parameters while processing an input. For these models, parameter count and computational requirement form two independent axes along which an increase leads to better performance. In this work we derive and justify scaling laws defined on these two variables which generalize those known for standard language models and describe the performance of a wide range of routing architectures trained via three different techniques. Afterwards we provide two applications of these laws: first deriving an Effective Parameter Count along which all models scale at the same rate, and then using the scaling coefficients to give a quantitative comparison of the three routing techniques considered. Our analysis derives from an extensive evaluation of Routing Networks across five orders of magnitude of size, including models with hundreds of experts and hundreds of billions of parameters.

Graph Neural Networks (GNNs) have been popularly used for analyzing non-Euclidean data such as social network data and biological data. Despite their success, the design of graph neural networks requires a lot of manual work and domain knowledge. In this paper, we propose a Graph Neural Architecture Search method (GraphNAS for short) that enables automatic search of the best graph neural architecture based on reinforcement learning. Specifically, GraphNAS first uses a recurrent network to generate variable-length strings that describe the architectures of graph neural networks, and then trains the recurrent network with reinforcement learning to maximize the expected accuracy of the generated architectures on a validation data set. Extensive experimental results on node classification tasks in both transductive and inductive learning settings demonstrate that GraphNAS can achieve consistently better performance on the Cora, Citeseer, Pubmed citation network, and protein-protein interaction network. On node classification tasks, GraphNAS can design a novel network architecture that rivals the best human-invented architecture in terms of test set accuracy.

Link prediction, a fundamental task on graphs, has proven indispensable in various applications, e.g., friend recommendation, protein analysis, and drug interaction prediction. However, since datasets span a multitude of domains, they could have distinct underlying mechanisms of link formation. Evidence in existing literature underscores the absence of a universally best algorithm suitable for all datasets. In this paper, we endeavor to explore principles of link prediction across diverse datasets from a data-centric perspective. We recognize three fundamental factors critical to link prediction: local structural proximity, global structural proximity, and feature proximity. We then unearth relationships among those factors where (i) global structural proximity only shows effectiveness when local structural proximity is deficient. (ii) The incompatibility can be found between feature and structural proximity. Such incompatibility leads to GNNs for Link Prediction (GNN4LP) consistently underperforming on edges where the feature proximity factor dominates. Inspired by these new insights from a data perspective, we offer practical instruction for GNN4LP model design and guidelines for selecting appropriate benchmark datasets for more comprehensive evaluations.

Graph neural networks (GNNs) have recently become the standard approach for learning with graph-structured data. Prior work has shed light into their potential, but also their limitations. Unfortunately, it was shown that standard GNNs are limited in their expressive power. These models are no more powerful than the 1-dimensional Weisfeiler-Leman (1-WL) algorithm in terms of distinguishing non-isomorphic graphs. In this paper, we propose Path Neural Networks (PathNNs), a model that updates node representations by aggregating paths emanating from nodes. We derive three different variants of the PathNN model that aggregate single shortest paths, all shortest paths and all simple paths of length up to K. We prove that two of these variants are strictly more powerful than the 1-WL algorithm, and we experimentally validate our theoretical results. We find that PathNNs can distinguish pairs of non-isomorphic graphs that are indistinguishable by 1-WL, while our most expressive PathNN variant can even distinguish between 3-WL indistinguishable graphs. The different PathNN variants are also evaluated on graph classification and graph regression datasets, where in most cases, they outperform the baseline methods.

Neural networks have achieved tremendous success in a large variety of applications. However, their memory footprint and computational demand can render them impractical in application settings with limited hardware or energy resources. In this work, we propose a novel algorithm to find efficient low-rank subnetworks. Remarkably, these subnetworks are determined and adapted already during the training phase and the overall time and memory resources required by both training and evaluating them are significantly reduced. The main idea is to restrict the weight matrices to a low-rank manifold and to update the low-rank factors rather than the full matrix during training. To derive training updates that are restricted to the prescribed manifold, we employ techniques from dynamic model order reduction for matrix differential equations. This allows us to provide approximation, stability, and descent guarantees. Moreover, our method automatically and dynamically adapts the ranks during training to achieve the desired approximation accuracy. The efficiency of the proposed method is demonstrated through a variety of numerical experiments on fully-connected and convolutional networks.

Pretrained language models (LMs) encode implicit representations of knowledge in their parameters. However, localizing these representations and disentangling them from each other remains an open problem. In this work, we investigate whether pretrained language models contain various knowledge-critical subnetworks: particular sparse computational subgraphs responsible for encoding specific knowledge the model has memorized. We propose a multi-objective differentiable weight masking scheme to discover these subnetworks and show that we can use them to precisely remove specific knowledge from models while minimizing adverse effects on the behavior of the original language model. We demonstrate our method on multiple GPT2 variants, uncovering highly sparse subnetworks (98%+) that are solely responsible for specific collections of relational knowledge. When these subnetworks are removed, the remaining network maintains most of its initial capacity (modeling language and other memorized relational knowledge) but struggles to express the removed knowledge, and suffers performance drops on examples needing this removed knowledge on downstream tasks after finetuning.

A graph homomorphism is a map between two graphs that preserves adjacency relations. We consider the problem of sampling a random graph homomorphism from a graph into a large network. We propose two complementary MCMC algorithms for sampling random graph homomorphisms and establish bounds on their mixing times and the concentration of their time averages. Based on our sampling algorithms, we propose a novel framework for network data analysis that circumvents some of the drawbacks in methods based on independent and neighborhood sampling. Various time averages of the MCMC trajectory give us various computable observables, including well-known ones such as homomorphism density and average clustering coefficient and their generalizations. Furthermore, we show that these network observables are stable with respect to a suitably renormalized cut distance between networks. We provide various examples and simulations demonstrating our framework through synthetic networks. We also demonstrate the performance of our framework on the tasks of network clustering and subgraph classification on the Facebook100 dataset and on Word Adjacency Networks of a set of classic novels.

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieves competitive or better performance. In addition, whereas existing methods are limited to equivariance on 3 dimensional spaces, our model is easily scaled to higher-dimensional spaces. We demonstrate the effectiveness of our method on dynamical systems modelling, representation learning in graph autoencoders and predicting molecular properties.

In "Backprop as functor", the authors show that the fundamental elements of deep learning -- gradient descent and backpropagation -- can be conceptualized as a strong monoidal functor Para(Euc)toLearn from the category of parameterized Euclidean spaces to that of learners, a category developed explicitly to capture parameter update and backpropagation. It was soon realized that there is an isomorphism LearncongPara(Slens), where Slens is the symmetric monoidal category of simple lenses as used in functional programming. In this note, we observe that Slens is a full subcategory of Poly, the category of polynomial functors in one variable, via the functor Amapsto Ay^A. Using the fact that (Poly,otimes) is monoidal closed, we show that a map Ato B in Para(Slens) has a natural interpretation in terms of dynamical systems (more precisely, generalized Moore machines) whose interface is the internal-hom type [Ay^A,By^B]. Finally, we review the fact that the category p-Coalg of dynamical systems on any p in Poly forms a topos, and consider the logical propositions that can be stated in its internal language. We give gradient descent as an example, and we conclude by discussing some directions for future work.

Signed networks allow us to model conflicting relationships and interactions, such as friend/enemy and support/oppose. These signed interactions happen in real-time. Modeling such dynamics of signed networks is crucial to understanding the evolution of polarization in the network and enabling effective prediction of the signed structure (i.e., link signs and signed weights) in the future. However, existing works have modeled either (static) signed networks or dynamic (unsigned) networks but not dynamic signed networks. Since both sign and dynamics inform the graph structure in different ways, it is non-trivial to model how to combine the two features. In this work, we propose a new Graph Neural Network (GNN)-based approach to model dynamic signed networks, named SEMBA: Signed link's Evolution using Memory modules and Balanced Aggregation. Here, the idea is to incorporate the signs of temporal interactions using separate modules guided by balance theory and to evolve the embeddings from a higher-order neighborhood. Experiments on 4 real-world datasets and 4 different tasks demonstrate that SEMBA consistently and significantly outperforms the baselines by up to 80% on the tasks of predicting signs of future links while matching the state-of-the-art performance on predicting the existence of these links in the future. We find that this improvement is due specifically to the superior performance of SEMBA on the minority negative class.

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.

Recent prevailing works on graph machine learning typically follow a similar methodology that involves designing advanced variants of graph neural networks (GNNs) to maintain the superior performance of GNNs on different graphs. In this paper, we aim to streamline the GNN design process and leverage the advantages of Large Language Models (LLMs) to improve the performance of GNNs on downstream tasks. We formulate a new paradigm, coined "LLMs-as-Consultants," which integrates LLMs with GNNs in an interactive manner. A framework named LOGIN (LLM Consulted GNN training) is instantiated, empowering the interactive utilization of LLMs within the GNN training process. First, we attentively craft concise prompts for spotted nodes, carrying comprehensive semantic and topological information, and serving as input to LLMs. Second, we refine GNNs by devising a complementary coping mechanism that utilizes the responses from LLMs, depending on their correctness. We empirically evaluate the effectiveness of LOGIN on node classification tasks across both homophilic and heterophilic graphs. The results illustrate that even basic GNN architectures, when employed within the proposed LLMs-as-Consultants paradigm, can achieve comparable performance to advanced GNNs with intricate designs. Our codes are available at https://github.com/QiaoYRan/LOGIN.

We present PeFLL, a new personalized federated learning algorithm that improves over the state-of-the-art in three aspects: 1) it produces more accurate models, especially in the low-data regime, and not only for clients present during its training phase, but also for any that may emerge in the future; 2) it reduces the amount of on-client computation and client-server communication by providing future clients with ready-to-use personalized models that require no additional finetuning or optimization; 3) it comes with theoretical guarantees that establish generalization from the observed clients to future ones. At the core of PeFLL lies a learning-to-learn approach that jointly trains an embedding network and a hypernetwork. The embedding network is used to represent clients in a latent descriptor space in a way that reflects their similarity to each other. The hypernetwork takes as input such descriptors and outputs the parameters of fully personalized client models. In combination, both networks constitute a learning algorithm that achieves state-of-the-art performance in several personalized federated learning benchmarks.

In the graph node embedding problem, embedding spaces can vary significantly for different data types, leading to the need for different GNN model types. In this paper, we model the embedding update of a node feature as a Hamiltonian orbit over time. Since the Hamiltonian orbits generalize the exponential maps, this approach allows us to learn the underlying manifold of the graph in training, in contrast to most of the existing literature that assumes a fixed graph embedding manifold with a closed exponential map solution. Our proposed node embedding strategy can automatically learn, without extensive tuning, the underlying geometry of any given graph dataset even if it has diverse geometries. We test Hamiltonian functions of different forms and verify the performance of our approach on two graph node embedding downstream tasks: node classification and link prediction. Numerical experiments demonstrate that our approach adapts better to different types of graph datasets than popular state-of-the-art graph node embedding GNNs. The code is available at https://github.com/zknus/Hamiltonian-GNN.

Hypernetworks, or hypernets in short, are neural networks that generate weights for another neural network, known as the target network. They have emerged as a powerful deep learning technique that allows for greater flexibility, adaptability, dynamism, faster training, information sharing, and model compression etc. Hypernets have shown promising results in a variety of deep learning problems, including continual learning, causal inference, transfer learning, weight pruning, uncertainty quantification, zero-shot learning, natural language processing, and reinforcement learning etc. Despite their success across different problem settings, currently, there is no review available to inform the researchers about the developments and to help in utilizing hypernets. To fill this gap, we review the progress in hypernets. We present an illustrative example to train deep neural networks using hypernets and propose categorizing hypernets based on five design criteria as inputs, outputs, variability of inputs and outputs, and architecture of hypernets. We also review applications of hypernets across different deep learning problem settings, followed by a discussion of general scenarios where hypernets can be effectively employed. Finally, we discuss the challenges and future directions that remain under-explored in the field of hypernets. We believe that hypernetworks have the potential to revolutionize the field of deep learning. They offer a new way to design and train neural networks, and they have the potential to improve the performance of deep learning models on a variety of tasks. Through this review, we aim to inspire further advancements in deep learning through hypernetworks.

We prove rich algebraic structures of the solution space for 2-layer neural networks with quadratic activation and L_2 loss, trained on reasoning tasks in Abelian group (e.g., modular addition). Such a rich structure enables analytical construction of global optimal solutions from partial solutions that only satisfy part of the loss, despite its high nonlinearity. We coin the framework as CoGO (Composing Global Optimizers). Specifically, we show that the weight space over different numbers of hidden nodes of the 2-layer network is equipped with a semi-ring algebraic structure, and the loss function to be optimized consists of monomial potentials, which are ring homomorphism, allowing partial solutions to be composed into global ones by ring addition and multiplication. Our experiments show that around 95% of the solutions obtained by gradient descent match exactly our theoretical constructions. Although the global optimizers constructed only required a small number of hidden nodes, our analysis on gradient dynamics shows that over-parameterization asymptotically decouples training dynamics and is beneficial. We further show that training dynamics favors simpler solutions under weight decay, and thus high-order global optimizers such as perfect memorization are unfavorable.

Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing models that capture the relationship between utility function values and subsets within their respective supersets. However, these approaches tend to overlook the valuable information contained within the superset when utilizing neural networks to model set functions. In this work, we address this oversight by adopting a probabilistic perspective. Our theoretical findings demonstrate that when the target value is conditioned on both the input set and subset, it is essential to incorporate an invariant sufficient statistic of the superset into the subset of interest for effective learning. This ensures that the output value remains invariant to permutations of the subset and its corresponding superset, enabling identification of the specific superset from which the subset originated. Motivated by these insights, we propose a simple yet effective information aggregation module designed to merge the representations of subsets and supersets from a permutation invariance perspective. Comprehensive empirical evaluations across diverse tasks and datasets validate the enhanced efficacy of our approach over conventional methods, underscoring the practicality and potency of our proposed strategies in real-world contexts.

Sparsely activated neural networks with conditional computation learn to route their inputs through different "expert" subnetworks, providing a form of modularity that densely activated models lack. Despite their possible benefits, models with learned routing often underperform their parameter-matched densely activated counterparts as well as models that use non-learned heuristic routing strategies. In this paper, we hypothesize that these shortcomings stem from the gradient estimation techniques used to train sparsely activated models that use non-differentiable discrete routing decisions. To address this issue, we introduce Soft Merging of Experts with Adaptive Routing (SMEAR), which avoids discrete routing by using a single "merged" expert constructed via a weighted average of all of the experts' parameters. By routing activations through a single merged expert, SMEAR does not incur a significant increase in computational costs and enables standard gradient-based training. We empirically validate that models using SMEAR outperform models that route based on metadata or learn sparse routing through gradient estimation. Furthermore, we provide qualitative analysis demonstrating that the experts learned via SMEAR exhibit a significant amount of specialization. All of the code used in our experiments is publicly available.

Graph Neural Networks (GNNs) have shown great promise in learning node embeddings for link prediction (LP). While numerous studies aim to improve the overall LP performance of GNNs, none have explored its varying performance across different nodes and its underlying reasons. To this end, we aim to demystify which nodes will perform better from the perspective of their local topology. Despite the widespread belief that low-degree nodes exhibit poorer LP performance, our empirical findings provide nuances to this viewpoint and prompt us to propose a better metric, Topological Concentration (TC), based on the intersection of the local subgraph of each node with the ones of its neighbors. We empirically demonstrate that TC has a higher correlation with LP performance than other node-level topological metrics like degree and subgraph density, offering a better way to identify low-performing nodes than using cold-start. With TC, we discover a novel topological distribution shift issue in which newly joined neighbors of a node tend to become less interactive with that node's existing neighbors, compromising the generalizability of node embeddings for LP at testing time. To make the computation of TC scalable, We further propose Approximated Topological Concentration (ATC) and theoretically/empirically justify its efficacy in approximating TC and reducing the computation complexity. Given the positive correlation between node TC and its LP performance, we explore the potential of boosting LP performance via enhancing TC by re-weighting edges in the message-passing and discuss its effectiveness with limitations. Our code is publicly available at https://github.com/YuWVandy/Topo_LP_GNN.

We present ShapeNet: a richly-annotated, large-scale repository of shapes represented by 3D CAD models of objects. ShapeNet contains 3D models from a multitude of semantic categories and organizes them under the WordNet taxonomy. It is a collection of datasets providing many semantic annotations for each 3D model such as consistent rigid alignments, parts and bilateral symmetry planes, physical sizes, keywords, as well as other planned annotations. Annotations are made available through a public web-based interface to enable data visualization of object attributes, promote data-driven geometric analysis, and provide a large-scale quantitative benchmark for research in computer graphics and vision. At the time of this technical report, ShapeNet has indexed more than 3,000,000 models, 220,000 models out of which are classified into 3,135 categories (WordNet synsets). In this report we describe the ShapeNet effort as a whole, provide details for all currently available datasets, and summarize future plans.

Approximating nonlinear differential equations using a neural network provides a robust and efficient tool for various scientific computing tasks, including real-time predictions, inverse problems, optimal controls, and surrogate modeling. Previous works have focused on embedding dynamical systems into networks through two approaches: learning a single solution operator (i.e., the mapping from input parametrized functions to solutions) or learning the governing system of equations (i.e., the constitutive model relative to the state variables). Both of these approaches yield different representations for the same underlying data or function. Additionally, observing that families of differential equations often share key characteristics, we seek one network representation across a wide range of equations. Our method, called Predicting Operators and Symbolic Expressions (PROSE), learns maps from multimodal inputs to multimodal outputs, capable of generating both numerical predictions and mathematical equations. By using a transformer structure and a feature fusion approach, our network can simultaneously embed sets of solution operators for various parametric differential equations using a single trained network. Detailed experiments demonstrate that the network benefits from its multimodal nature, resulting in improved prediction accuracy and better generalization. The network is shown to be able to handle noise in the data and errors in the symbolic representation, including noisy numerical values, model misspecification, and erroneous addition or deletion of terms. PROSE provides a new neural network framework for differential equations which allows for more flexibility and generality in learning operators and governing equations from data.

In this article, we introduce a new parameterized family of topological invariants, taking the form of candidate decompositions, for multi-parameter persistence modules. We prove that our candidate decompositions are controllable approximations: when restricting to modules that can be decomposed into interval summands, we establish theoretical results about the approximation error between our candidate decompositions and the true underlying module in terms of the standard interleaving and bottleneck distances. Moreover, even when the underlying module does not admit such a decomposition, our candidate decompositions are nonetheless stable invariants; small perturbations in the underlying module lead to small perturbations in the candidate decomposition. Then, we introduce MMA (Multipersistence Module Approximation): an algorithm for computing stable instances of such invariants, which is based on fibered barcodes and exact matchings, two constructions that stem from the theory of single-parameter persistence. By design, MMA can handle an arbitrary number of filtrations, and has bounded complexity and running time. Finally, we present empirical evidence validating the generalization capabilities and running time speed-ups of MMA on several data sets.

Creating interactive scenes often involves complex programming tasks. Although large language models (LLMs) like ChatGPT can generate code from natural language, their output is often error-prone, particularly when scripting interactions among multiple elements. The linear conversational structure limits the editing of individual elements, and lacking graphical and precise control complicates visual integration. To address these issues, we integrate an element-level modularization technique that processes textual descriptions for individual elements through separate LLM modules, with a central module managing interactions among elements. This modular approach allows for refining each element independently. We design a graphical user interface, MoGraphGPT , which combines modular LLMs with enhanced graphical control to generate codes for 2D interactive scenes. It enables direct integration of graphical information and offers quick, precise control through automatically generated sliders. Our comparative evaluation against an AI coding tool, Cursor Composer, as the baseline system and a usability study show MoGraphGPT significantly improves easiness, controllability, and refinement in creating complex 2D interactive scenes with multiple visual elements in a coding-free manner.

Despite the impressive advancements of Large Language Models (LLMs) in generating text, they are often limited by the knowledge contained in the input and prone to producing inaccurate or hallucinated content. To tackle these issues, Retrieval-augmented Generation (RAG) is employed as an effective strategy to enhance the available knowledge base and anchor the responses in reality by pulling additional texts from external databases. In real-world applications, texts are often linked through entities within a graph, such as citations in academic papers or comments in social networks. This paper exploits these topological relationships to guide the retrieval process in RAG. Specifically, we explore two kinds of topological connections: proximity-based, focusing on closely connected nodes, and role-based, which looks at nodes sharing similar subgraph structures. Our empirical research confirms their relevance to text relationships, leading us to develop a Topology-aware Retrieval-augmented Generation framework. This framework includes a retrieval module that selects texts based on their topological relationships and an aggregation module that integrates these texts into prompts to stimulate LLMs for text generation. We have curated established text-attributed networks and conducted comprehensive experiments to validate the effectiveness of this framework, demonstrating its potential to enhance RAG with topological awareness.

Knowledge Graphs, such as Wikidata, comprise structural and textual knowledge in order to represent knowledge. For each of the two modalities dedicated approaches for graph embedding and language models learn patterns that allow for predicting novel structural knowledge. Few approaches have integrated learning and inference with both modalities and these existing ones could only partially exploit the interaction of structural and textual knowledge. In our approach, we build on existing strong representations of single modalities and we use hypercomplex algebra to represent both, (i), single-modality embedding as well as, (ii), the interaction between different modalities and their complementary means of knowledge representation. More specifically, we suggest Dihedron and Quaternion representations of 4D hypercomplex numbers to integrate four modalities namely structural knowledge graph embedding, word-level representations (e.g.\ Word2vec, Fasttext), sentence-level representations (Sentence transformer), and document-level representations (sentence transformer, Doc2vec). Our unified vector representation scores the plausibility of labelled edges via Hamilton and Dihedron products, thus modeling pairwise interactions between different modalities. Extensive experimental evaluation on standard benchmark datasets shows the superiority of our two new models using abundant textual information besides sparse structural knowledge to enhance performance in link prediction tasks.

A key requirement for graph neural networks is that they must process a graph in a way that does not depend on how the graph is described. Traditionally this has been taken to mean that a graph network must be equivariant to node permutations. Here we show that instead of equivariance, the more general concept of naturality is sufficient for a graph network to be well-defined, opening up a larger class of graph networks. We define global and local natural graph networks, the latter of which are as scalable as conventional message passing graph neural networks while being more flexible. We give one practical instantiation of a natural network on graphs which uses an equivariant message network parameterization, yielding good performance on several benchmarks.

Graph Neural Networks (GNNs) are popular models for graph learning problems. GNNs show strong empirical performance in many practical tasks. However, the theoretical properties have not been completely elucidated. In this paper, we investigate whether GNNs can exploit the graph structure from the perspective of the expressive power of GNNs. In our analysis, we consider graph generation processes that are controlled by hidden (or latent) node features, which contain all information about the graph structure. A typical example of this framework is kNN graphs constructed from the hidden features. In our main results, we show that GNNs can recover the hidden node features from the input graph alone, even when all node features, including the hidden features themselves and any indirect hints, are unavailable. GNNs can further use the recovered node features for downstream tasks. These results show that GNNs can fully exploit the graph structure by themselves, and in effect, GNNs can use both the hidden and explicit node features for downstream tasks. In the experiments, we confirm the validity of our results by showing that GNNs can accurately recover the hidden features using a GNN architecture built based on our theoretical analysis.

Graphs are essential data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which predict properties or classes for the entire graph, are critical for applications, such as molecular property prediction and subgraph counting. Graph Neural Networks (GNNs) have shown promise in these tasks, but their evaluations are often limited to narrow datasets, tasks, and inconsistent experimental setups, restricting their generalizability. To address these limitations, we propose a unified evaluation framework for graph-level GNNs. This framework provides a standardized setting to evaluate GNNs across diverse datasets, various graph tasks (e.g., graph classification and regression), and challenging scenarios, including noisy, imbalanced, and few-shot graphs. Additionally, we propose a novel GNN model with enhanced expressivity and generalization capabilities. Specifically, we enhance the expressivity of GNNs through a k-path rooted subgraph approach, enabling the model to effectively count subgraphs (e.g., paths and cycles). Moreover, we introduce a unified graph contrastive learning algorithm for graphs across diverse domains, which adaptively removes unimportant edges to augment graphs, thereby significantly improving generalization performance. Extensive experiments demonstrate that our model achieves superior performance against fourteen effective baselines across twenty-seven graph datasets, establishing it as a robust and generalizable model for graph-level tasks.

Machine learning practitioners often have access to a spectrum of data: labeled data for the target task (which is often limited), unlabeled data, and auxiliary data, the many available labeled datasets for other tasks. We describe TAGLETS, a system built to study techniques for automatically exploiting all three types of data and creating high-quality, servable classifiers. The key components of TAGLETS are: (1) auxiliary data organized according to a knowledge graph, (2) modules encapsulating different methods for exploiting auxiliary and unlabeled data, and (3) a distillation stage in which the ensembled modules are combined into a servable model. We compare TAGLETS with state-of-the-art transfer learning and semi-supervised learning methods on four image classification tasks. Our study covers a range of settings, varying the amount of labeled data and the semantic relatedness of the auxiliary data to the target task. We find that the intelligent incorporation of auxiliary and unlabeled data into multiple learning techniques enables TAGLETS to match-and most often significantly surpass-these alternatives. TAGLETS is available as an open-source system at github.com/BatsResearch/taglets.

We introduce methods for discovering and applying sparse feature circuits. These are causally implicated subnetworks of human-interpretable features for explaining language model behaviors. Circuits identified in prior work consist of polysemantic and difficult-to-interpret units like attention heads or neurons, rendering them unsuitable for many downstream applications. In contrast, sparse feature circuits enable detailed understanding of unanticipated mechanisms. Because they are based on fine-grained units, sparse feature circuits are useful for downstream tasks: We introduce SHIFT, where we improve the generalization of a classifier by ablating features that a human judges to be task-irrelevant. Finally, we demonstrate an entirely unsupervised and scalable interpretability pipeline by discovering thousands of sparse feature circuits for automatically discovered model behaviors.

Universality is a key hypothesis in mechanistic interpretability -- that different models learn similar features and circuits when trained on similar tasks. In this work, we study the universality hypothesis by examining how small neural networks learn to implement group composition. We present a novel algorithm by which neural networks may implement composition for any finite group via mathematical representation theory. We then show that networks consistently learn this algorithm by reverse engineering model logits and weights, and confirm our understanding using ablations. By studying networks of differing architectures trained on various groups, we find mixed evidence for universality: using our algorithm, we can completely characterize the family of circuits and features that networks learn on this task, but for a given network the precise circuits learned -- as well as the order they develop -- are arbitrary.

Graph convolutional neural networks have recently shown great potential for the task of zero-shot learning. These models are highly sample efficient as related concepts in the graph structure share statistical strength allowing generalization to new classes when faced with a lack of data. However, multi-layer architectures, which are required to propagate knowledge to distant nodes in the graph, dilute the knowledge by performing extensive Laplacian smoothing at each layer and thereby consequently decrease performance. In order to still enjoy the benefit brought by the graph structure while preventing dilution of knowledge from distant nodes, we propose a Dense Graph Propagation (DGP) module with carefully designed direct links among distant nodes. DGP allows us to exploit the hierarchical graph structure of the knowledge graph through additional connections. These connections are added based on a node's relationship to its ancestors and descendants. A weighting scheme is further used to weigh their contribution depending on the distance to the node to improve information propagation in the graph. Combined with finetuning of the representations in a two-stage training approach our method outperforms state-of-the-art zero-shot learning approaches.

While most network embedding techniques model the relative positions of nodes in a network, recently there has been significant interest in structural embeddings that model node role equivalences, irrespective of their distances to any specific nodes. We present PhUSION, a proximity-based unified framework for computing structural and positional node embeddings, which leverages well-established methods for calculating node proximity scores. Clarifying a point of contention in the literature, we show which step of PhUSION produces the different kinds of embeddings and what steps can be used by both. Moreover, by aggregating the PhUSION node embeddings, we obtain graph-level features that model information lost by previous graph feature learning and kernel methods. In a comprehensive empirical study with over 10 datasets, 4 tasks, and 35 methods, we systematically reveal successful design choices for node and graph-level machine learning with embeddings.

Recent studies on Graph Convolutional Networks (GCNs) reveal that the initial node representations (i.e., the node representations before the first-time graph convolution) largely affect the final model performance. However, when learning the initial representation for a node, most existing work linearly combines the embeddings of node features, without considering the interactions among the features (or feature embeddings). We argue that when the node features are categorical, e.g., in many real-world applications like user profiling and recommender system, feature interactions usually carry important signals for predictive analytics. Ignoring them will result in suboptimal initial node representation and thus weaken the effectiveness of the follow-up graph convolution. In this paper, we propose a new GCN model named CatGCN, which is tailored for graph learning when the node features are categorical. Specifically, we integrate two ways of explicit interaction modeling into the learning of initial node representation, i.e., local interaction modeling on each pair of node features and global interaction modeling on an artificial feature graph. We then refine the enhanced initial node representations with the neighborhood aggregation-based graph convolution. We train CatGCN in an end-to-end fashion and demonstrate it on semi-supervised node classification. Extensive experiments on three tasks of user profiling (the prediction of user age, city, and purchase level) from Tencent and Alibaba datasets validate the effectiveness of CatGCN, especially the positive effect of performing feature interaction modeling before graph convolution.

Distribution shift (e.g., task or domain shift) in continual learning (CL) usually results in catastrophic forgetting of neural networks. Although it can be alleviated by repeatedly replaying buffered data, the every-step replay is time-consuming. In this paper, we study which modules in neural networks are more prone to forgetting by investigating their training dynamics during CL. Our proposed metrics show that only a few modules are more task-specific and sensitively alter between tasks, while others can be shared across tasks as common knowledge. Hence, we attribute forgetting mainly to the former and find that finetuning them only on a small buffer at the end of any CL method can bring non-trivial improvement. Due to the small number of finetuned parameters, such ``Forgetting Prioritized Finetuning (FPF)'' is efficient in computation. We further propose a more efficient and simpler method that entirely removes the every-step replay and replaces them by only k-times of FPF periodically triggered during CL. Surprisingly, this ``k-FPF'' performs comparably to FPF and outperforms the SOTA CL methods but significantly reduces their computational overhead and cost. In experiments on several benchmarks of class- and domain-incremental CL, FPF consistently improves existing CL methods by a large margin, and k-FPF further excels in efficiency without degrading the accuracy. We also empirically studied the impact of buffer size, epochs per task, and finetuning modules on the cost and accuracy of our methods.

Despite its outstanding performance in various graph tasks, vanilla Message Passing Neural Network (MPNN) usually fails in link prediction tasks, as it only uses representations of two individual target nodes and ignores the pairwise relation between them. To capture the pairwise relations, some models add manual features to the input graph and use the output of MPNN to produce pairwise representations. In contrast, others directly use manual features as pairwise representations. Though this simplification avoids applying a GNN to each link individually and thus improves scalability, these models still have much room for performance improvement due to the hand-crafted and unlearnable pairwise features. To upgrade performance while maintaining scalability, we propose Neural Common Neighbor (NCN), which uses learnable pairwise representations. To further boost NCN, we study the unobserved link problem. The incompleteness of the graph is ubiquitous and leads to distribution shifts between the training and test set, loss of common neighbor information, and performance degradation of models. Therefore, we propose two intervention methods: common neighbor completion and target link removal. Combining the two methods with NCN, we propose Neural Common Neighbor with Completion (NCNC). NCN and NCNC outperform recent strong baselines by large margins. NCNC achieves state-of-the-art performance in link prediction tasks. Our code is available at https://github.com/GraphPKU/NeuralCommonNeighbor.

With the increasing number of new neural architecture designs and substantial existing neural architectures, it becomes difficult for the researchers to situate their contributions compared with existing neural architectures or establish the connections between their designs and other relevant ones. To discover similar neural architectures in an efficient and automatic manner, we define a new problem Neural Architecture Retrieval which retrieves a set of existing neural architectures which have similar designs to the query neural architecture. Existing graph pre-training strategies cannot address the computational graph in neural architectures due to the graph size and motifs. To fulfill this potential, we propose to divide the graph into motifs which are used to rebuild the macro graph to tackle these issues, and introduce multi-level contrastive learning to achieve accurate graph representation learning. Extensive evaluations on both human-designed and synthesized neural architectures demonstrate the superiority of our algorithm. Such a dataset which contains 12k real-world network architectures, as well as their embedding, is built for neural architecture retrieval.

The drive toward automating cellular network operations has grown with the increasing complexity of these systems. Despite advancements, full autonomy currently remains out of reach due to reliance on human intervention for modeling network behaviors and defining policies to meet target requirements. Network Digital Twins (NDTs) have shown promise in enhancing network intelligence, but the successful implementation of this technology is constrained by use case-specific architectures, limiting its role in advancing network autonomy. A more capable network intelligence, or "telecommunications brain", is needed to enable seamless, autonomous management of cellular network. Large Language Models (LLMs) have emerged as potential enablers for this vision but face challenges in network modeling, especially in reasoning and handling diverse data types. To address these gaps, we introduce Hermes, a chain of LLM agents that uses "blueprints" for constructing NDT instances through structured and explainable logical steps. Hermes allows automatic, reliable, and accurate network modeling of diverse use cases and configurations, thus marking progress toward fully autonomous network operations.

Analyzing network topologies and communication graphs plays a crucial role in contemporary network management. However, the absence of a cohesive approach leads to a challenging learning curve, heightened errors, and inefficiencies. In this paper, we introduce a novel approach to facilitate a natural-language-based network management experience, utilizing large language models (LLMs) to generate task-specific code from natural language queries. This method tackles the challenges of explainability, scalability, and privacy by allowing network operators to inspect the generated code, eliminating the need to share network data with LLMs, and concentrating on application-specific requests combined with general program synthesis techniques. We design and evaluate a prototype system using benchmark applications, showcasing high accuracy, cost-effectiveness, and the potential for further enhancements using complementary program synthesis techniques.

A widely used strategy to discover and understand language model mechanisms is circuit analysis. A circuit is a minimal subgraph of a model's computation graph that executes a specific task. We identify a gap in existing circuit discovery methods: they assume circuits are position-invariant, treating model components as equally relevant across input positions. This limits their ability to capture cross-positional interactions or mechanisms that vary across positions. To address this gap, we propose two improvements to incorporate positionality into circuits, even on tasks containing variable-length examples. First, we extend edge attribution patching, a gradient-based method for circuit discovery, to differentiate between token positions. Second, we introduce the concept of a dataset schema, which defines token spans with similar semantics across examples, enabling position-aware circuit discovery in datasets with variable length examples. We additionally develop an automated pipeline for schema generation and application using large language models. Our approach enables fully automated discovery of position-sensitive circuits, yielding better trade-offs between circuit size and faithfulness compared to prior work.

Deep Neural Networks (DNNs) are being adopted as components in software systems. Creating and specializing DNNs from scratch has grown increasingly difficult as state-of-the-art architectures grow more complex. Following the path of traditional software engineering, machine learning engineers have begun to reuse large-scale pre-trained models (PTMs) and fine-tune these models for downstream tasks. Prior works have studied reuse practices for traditional software packages to guide software engineers towards better package maintenance and dependency management. We lack a similar foundation of knowledge to guide behaviors in pre-trained model ecosystems. In this work, we present the first empirical investigation of PTM reuse. We interviewed 12 practitioners from the most popular PTM ecosystem, Hugging Face, to learn the practices and challenges of PTM reuse. From this data, we model the decision-making process for PTM reuse. Based on the identified practices, we describe useful attributes for model reuse, including provenance, reproducibility, and portability. Three challenges for PTM reuse are missing attributes, discrepancies between claimed and actual performance, and model risks. We substantiate these identified challenges with systematic measurements in the Hugging Face ecosystem. Our work informs future directions on optimizing deep learning ecosystems by automated measuring useful attributes and potential attacks, and envision future research on infrastructure and standardization for model registries.

The Non-Local Network (NLNet) presents a pioneering approach for capturing long-range dependencies within an image, via aggregating query-specific global context to each query position. However, through a rigorous empirical analysis, we have found that the global contexts modeled by the non-local network are almost the same for different query positions. In this paper, we take advantage of this finding to create a simplified network based on a query-independent formulation, which maintains the accuracy of NLNet but with significantly less computation. We further replace the one-layer transformation function of the non-local block by a two-layer bottleneck, which further reduces the parameter number considerably. The resulting network element, called the global context (GC) block, effectively models global context in a lightweight manner, allowing it to be applied at multiple layers of a backbone network to form a global context network (GCNet). Experiments show that GCNet generally outperforms NLNet on major benchmarks for various recognition tasks. The code and network configurations are available at https://github.com/xvjiarui/GCNet.

We introduce a framework for automatically defining and learning deep generative models with problem-specific structure. We tackle problem domains that are more traditionally solved by algorithms such as sorting, constraint satisfaction for Sudoku, and matrix factorization. Concretely, we train diffusion models with an architecture tailored to the problem specification. This problem specification should contain a graphical model describing relationships between variables, and often benefits from explicit representation of subcomputations. Permutation invariances can also be exploited. Across a diverse set of experiments we improve the scaling relationship between problem dimension and our model's performance, in terms of both training time and final accuracy. Our code can be found at https://github.com/plai-group/gsdm.

We present FastRP, a scalable and performant algorithm for learning distributed node representations in a graph. FastRP is over 4,000 times faster than state-of-the-art methods such as DeepWalk and node2vec, while achieving comparable or even better performance as evaluated on several real-world networks on various downstream tasks. We observe that most network embedding methods consist of two components: construct a node similarity matrix and then apply dimension reduction techniques to this matrix. We show that the success of these methods should be attributed to the proper construction of this similarity matrix, rather than the dimension reduction method employed. FastRP is proposed as a scalable algorithm for network embeddings. Two key features of FastRP are: 1) it explicitly constructs a node similarity matrix that captures transitive relationships in a graph and normalizes matrix entries based on node degrees; 2) it utilizes very sparse random projection, which is a scalable optimization-free method for dimension reduction. An extra benefit from combining these two design choices is that it allows the iterative computation of node embeddings so that the similarity matrix need not be explicitly constructed, which further speeds up FastRP. FastRP is also advantageous for its ease of implementation, parallelization and hyperparameter tuning. The source code is available at https://github.com/GTmac/FastRP.

In knowledge distillation, since a single, omnipotent teacher network cannot solve all problems, multiple teacher-based knowledge distillations have been studied recently. However, sometimes their improvements are not as good as expected because some immature teachers may transfer the false knowledge to the student. In this paper, to overcome this limitation and take the efficacy of the multiple networks, we divide the multiple networks into teacher and student groups, respectively. That is, the student group is a set of immature networks that require learning the teacher's knowledge, while the teacher group consists of the selected networks that are capable of teaching successfully. We propose our online role change strategy where the top-ranked networks in the student group are able to promote to the teacher group at every iteration. After training the teacher group using the error samples of the student group to refine the teacher group's knowledge, we transfer the collaborative knowledge from the teacher group to the student group successfully. We verify the superiority of the proposed method on CIFAR-10, CIFAR-100, and ImageNet which achieves high performance. We further show the generality of our method with various backbone architectures such as ResNet, WRN, VGG, Mobilenet, and Shufflenet.

Reader reviews of literary fiction on social media, especially those in persistent, dedicated forums, create and are in turn driven by underlying narrative frameworks. In their comments about a novel, readers generally include only a subset of characters and their relationships, thus offering a limited perspective on that work. Yet in aggregate, these reviews capture an underlying narrative framework comprised of different actants (people, places, things), their roles, and interactions that we label the "consensus narrative framework". We represent this framework in the form of an actant-relationship story graph. Extracting this graph is a challenging computational problem, which we pose as a latent graphical model estimation problem. Posts and reviews are viewed as samples of sub graphs/networks of the hidden narrative framework. Inspired by the qualitative narrative theory of Greimas, we formulate a graphical generative Machine Learning (ML) model where nodes represent actants, and multi-edges and self-loops among nodes capture context-specific relationships. We develop a pipeline of interlocking automated methods to extract key actants and their relationships, and apply it to thousands of reviews and comments posted on Goodreads.com. We manually derive the ground truth narrative framework from SparkNotes, and then use word embedding tools to compare relationships in ground truth networks with our extracted networks. We find that our automated methodology generates highly accurate consensus narrative frameworks: for our four target novels, with approximately 2900 reviews per novel, we report average coverage/recall of important relationships of > 80% and an average edge detection rate of >89\%. These extracted narrative frameworks can generate insight into how people (or classes of people) read and how they recount what they have read to others.

Graph Neural Networks (GNNs) with numerical node features and graph structure as inputs have demonstrated superior performance on various supervised learning tasks with graph data. However the numerical node features utilized by GNNs are commonly extracted from raw data which is of text or tabular (numeric/categorical) type in most real-world applications. The best models for such data types in most standard supervised learning settings with IID (non-graph) data are not simple neural network layers and thus are not easily incorporated into a GNN. Here we propose a robust stacking framework that fuses graph-aware propagation with arbitrary models intended for IID data, which are ensembled and stacked in multiple layers. Our layer-wise framework leverages bagging and stacking strategies to enjoy strong generalization, in a manner which effectively mitigates label leakage and overfitting. Across a variety of graph datasets with tabular/text node features, our method achieves comparable or superior performance relative to both tabular/text and graph neural network models, as well as existing state-of-the-art hybrid strategies that combine the two.

We present network embedding algorithms that capture information about a node from the local distribution over node attributes around it, as observed over random walks following an approach similar to Skip-gram. Observations from neighborhoods of different sizes are either pooled (AE) or encoded distinctly in a multi-scale approach (MUSAE). Capturing attribute-neighborhood relationships over multiple scales is useful for a diverse range of applications, including latent feature identification across disconnected networks with similar attributes. We prove theoretically that matrices of node-feature pointwise mutual information are implicitly factorized by the embeddings. Experiments show that our algorithms are robust, computationally efficient and outperform comparable models on social networks and web graphs.

Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

We show how the Schur-Weyl duality that exists between the partition algebra and the symmetric group results in a stronger theoretical foundation for characterising all of the possible permutation equivariant neural networks whose layers are some tensor power of the permutation representation M_n of the symmetric group S_n. In doing so, we unify two separate bodies of literature, and we correct some of the major results that are now widely quoted by the machine learning community. In particular, we find a basis of matrices for the learnable, linear, permutation equivariant layer functions between such tensor power spaces in the standard basis of M_n by using an elegant graphical representation of a basis of set partitions for the partition algebra and its related vector spaces. Also, we show how we can calculate the number of weights that must appear in these layer functions by looking at certain paths through the McKay quiver for M_n. Finally, we describe how our approach generalises to the construction of neural networks that are equivariant to local symmetries.

In this paper, we present and implement a multi-dimensional, modular framework for performing deep argument analysis (DeepA2) using current pre-trained language models (PTLMs). ArgumentAnalyst -- a T5 model (Raffel et al. 2020) set up and trained within DeepA2 -- reconstructs argumentative texts, which advance an informal argumentation, as valid arguments: It inserts, e.g., missing premises and conclusions, formalizes inferences, and coherently links the logical reconstruction to the source text. We create a synthetic corpus for deep argument analysis, and evaluate ArgumentAnalyst on this new dataset as well as on existing data, specifically EntailmentBank (Dalvi et al. 2021). Our empirical findings vindicate the overall framework and highlight the advantages of a modular design, in particular its ability to emulate established heuristics (such as hermeneutic cycles), to explore the model's uncertainty, to cope with the plurality of correct solutions (underdetermination), and to exploit higher-order evidence.

Graph Neural Networks (GNNs) are able to achieve high classification accuracy on many important real world datasets, but provide no rigorous notion of predictive uncertainty. Quantifying the confidence of GNN models is difficult due to the dependence between datapoints induced by the graph structure. We leverage recent advances in conformal prediction to construct prediction sets for node classification in inductive learning scenarios. We do this by taking an existing approach for conformal classification that relies on exchangeable data and modifying it by appropriately weighting the conformal scores to reflect the network structure. We show through experiments on standard benchmark datasets using popular GNN models that our approach provides tighter and better calibrated prediction sets than a naive application of conformal prediction.

Neural architecture search (NAS) automatically finds the best task-specific neural network topology, outperforming many manual architecture designs. However, it can be prohibitively expensive as the search requires training thousands of different networks, while each can last for hours. In this work, we propose the Graph HyperNetwork (GHN) to amortize the search cost: given an architecture, it directly generates the weights by running inference on a graph neural network. GHNs model the topology of an architecture and therefore can predict network performance more accurately than regular hypernetworks and premature early stopping. To perform NAS, we randomly sample architectures and use the validation accuracy of networks with GHN generated weights as the surrogate search signal. GHNs are fast -- they can search nearly 10 times faster than other random search methods on CIFAR-10 and ImageNet. GHNs can be further extended to the anytime prediction setting, where they have found networks with better speed-accuracy tradeoff than the state-of-the-art manual designs.

Graph neural networks aim to learn representations for graph-structured data and show impressive performance, particularly in node classification. Recently, many methods have studied the representations of GNNs from the perspective of optimization goals and spectral graph theory. However, the feature space that dominates representation learning has not been systematically studied in graph neural networks. In this paper, we propose to fill this gap by analyzing the feature space of both spatial and spectral models. We decompose graph neural networks into determined feature spaces and trainable weights, providing the convenience of studying the feature space explicitly using matrix space analysis. In particular, we theoretically find that the feature space tends to be linearly correlated due to repeated aggregations. Motivated by these findings, we propose 1) feature subspaces flattening and 2) structural principal components to expand the feature space. Extensive experiments verify the effectiveness of our proposed more comprehensive feature space, with comparable inference time to the baseline, and demonstrate its efficient convergence capability.

We introduce Bootstrap Your Own Latent (BYOL), a new approach to self-supervised image representation learning. BYOL relies on two neural networks, referred to as online and target networks, that interact and learn from each other. From an augmented view of an image, we train the online network to predict the target network representation of the same image under a different augmented view. At the same time, we update the target network with a slow-moving average of the online network. While state-of-the art methods rely on negative pairs, BYOL achieves a new state of the art without them. BYOL reaches 74.3% top-1 classification accuracy on ImageNet using a linear evaluation with a ResNet-50 architecture and 79.6% with a larger ResNet. We show that BYOL performs on par or better than the current state of the art on both transfer and semi-supervised benchmarks. Our implementation and pretrained models are given on GitHub.

Few-shot models aim at making predictions using a minimal number of labeled examples from a given task. The main challenge in this area is the one-shot setting where only one element represents each class. We propose HyperShot - the fusion of kernels and hypernetwork paradigm. Compared to reference approaches that apply a gradient-based adjustment of the parameters, our model aims to switch the classification module parameters depending on the task's embedding. In practice, we utilize a hypernetwork, which takes the aggregated information from support data and returns the classifier's parameters handcrafted for the considered problem. Moreover, we introduce the kernel-based representation of the support examples delivered to hypernetwork to create the parameters of the classification module. Consequently, we rely on relations between embeddings of the support examples instead of direct feature values provided by the backbone models. Thanks to this approach, our model can adapt to highly different tasks.

We present PyTorch Frame, a PyTorch-based framework for deep learning over multi-modal tabular data. PyTorch Frame makes tabular deep learning easy by providing a PyTorch-based data structure to handle complex tabular data, introducing a model abstraction to enable modular implementation of tabular models, and allowing external foundation models to be incorporated to handle complex columns (e.g., LLMs for text columns). We demonstrate the usefulness of PyTorch Frame by implementing diverse tabular models in a modular way, successfully applying these models to complex multi-modal tabular data, and integrating our framework with PyTorch Geometric, a PyTorch library for Graph Neural Networks (GNNs), to perform end-to-end learning over relational databases.

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.

Training multiple tasks jointly in one deep network yields reduced latency during inference and better performance over the single-task counterpart by sharing certain layers of a network. However, over-sharing a network could erroneously enforce over-generalization, causing negative knowledge transfer across tasks. Prior works rely on human intuition or pre-computed task relatedness scores for ad hoc branching structures. They provide sub-optimal end results and often require huge efforts for the trial-and-error process. In this work, we present an automated multi-task learning algorithm that learns where to share or branch within a network, designing an effective network topology that is directly optimized for multiple objectives across tasks. Specifically, we propose a novel tree-structured design space that casts a tree branching operation as a gumbel-softmax sampling procedure. This enables differentiable network splitting that is end-to-end trainable. We validate the proposed method on controlled synthetic data, CelebA, and Taskonomy.

Cellular sheaves equip graphs with a "geometrical" structure by assigning vector spaces and linear maps to nodes and edges. Graph Neural Networks (GNNs) implicitly assume a graph with a trivial underlying sheaf. This choice is reflected in the structure of the graph Laplacian operator, the properties of the associated diffusion equation, and the characteristics of the convolutional models that discretise this equation. In this paper, we use cellular sheaf theory to show that the underlying geometry of the graph is deeply linked with the performance of GNNs in heterophilic settings and their oversmoothing behaviour. By considering a hierarchy of increasingly general sheaves, we study how the ability of the sheaf diffusion process to achieve linear separation of the classes in the infinite time limit expands. At the same time, we prove that when the sheaf is non-trivial, discretised parametric diffusion processes have greater control than GNNs over their asymptotic behaviour. On the practical side, we study how sheaves can be learned from data. The resulting sheaf diffusion models have many desirable properties that address the limitations of classical graph diffusion equations (and corresponding GNN models) and obtain competitive results in heterophilic settings. Overall, our work provides new connections between GNNs and algebraic topology and would be of interest to both fields.

A Sheaf Neural Network (SNN) is a type of Graph Neural Network (GNN) that operates on a sheaf, an object that equips a graph with vector spaces over its nodes and edges and linear maps between these spaces. SNNs have been shown to have useful theoretical properties that help tackle issues arising from heterophily and over-smoothing. One complication intrinsic to these models is finding a good sheaf for the task to be solved. Previous works proposed two diametrically opposed approaches: manually constructing the sheaf based on domain knowledge and learning the sheaf end-to-end using gradient-based methods. However, domain knowledge is often insufficient, while learning a sheaf could lead to overfitting and significant computational overhead. In this work, we propose a novel way of computing sheaves drawing inspiration from Riemannian geometry: we leverage the manifold assumption to compute manifold-and-graph-aware orthogonal maps, which optimally align the tangent spaces of neighbouring data points. We show that this approach achieves promising results with less computational overhead when compared to previous SNN models. Overall, this work provides an interesting connection between algebraic topology and differential geometry, and we hope that it will spark future research in this direction.

Efforts to overcome catastrophic forgetting have primarily centered around developing more effective Continual Learning (CL) methods. In contrast, less attention was devoted to analyzing the role of network architecture design (e.g., network depth, width, and components) in contributing to CL. This paper seeks to bridge this gap between network architecture design and CL, and to present a holistic study on the impact of network architectures on CL. This work considers architecture design at the network scaling level, i.e., width and depth, and also at the network components, i.e., skip connections, global pooling layers, and down-sampling. In both cases, we first derive insights through systematically exploring how architectural designs affect CL. Then, grounded in these insights, we craft a specialized search space for CL and further propose a simple yet effective ArchCraft method to steer a CL-friendly architecture, namely, this method recrafts AlexNet/ResNet into AlexAC/ResAC. Experimental validation across various CL settings and scenarios demonstrates that improved architectures are parameter-efficient, achieving state-of-the-art performance of CL while being 86%, 61%, and 97% more compact in terms of parameters than the naive CL architecture in Task IL and Class IL. Code is available at https://github.com/byyx666/ArchCraft.

There often is a dilemma between ease of optimization and robust out-of-distribution (OoD) generalization. For instance, many OoD methods rely on penalty terms whose optimization is challenging. They are either too strong to optimize reliably or too weak to achieve their goals. We propose to initialize the networks with a rich representation containing a palette of potentially useful features, ready to be used by even simple models. On the one hand, a rich representation provides a good initialization for the optimizer. On the other hand, it also provides an inductive bias that helps OoD generalization. Such a representation is constructed with the Rich Feature Construction (RFC) algorithm, also called the Bonsai algorithm, which consists of a succession of training episodes. During discovery episodes, we craft a multi-objective optimization criterion and its associated datasets in a manner that prevents the network from using the features constructed in the previous iterations. During synthesis episodes, we use knowledge distillation to force the network to simultaneously represent all the previously discovered features. Initializing the networks with Bonsai representations consistently helps six OoD methods achieve top performance on ColoredMNIST benchmark. The same technique substantially outperforms comparable results on the Wilds Camelyon17 task, eliminates the high result variance that plagues other methods, and makes hyperparameter tuning and model selection more reliable.

Aiming at better representing multivariate relationships, this paper investigates a motif dimensional framework for higher-order graph learning. The graph learning effectiveness can be improved through OFFER. The proposed framework mainly aims at accelerating and improving higher-order graph learning results. We apply the acceleration procedure from the dimensional of network motifs. Specifically, the refined degree for nodes and edges are conducted in two stages: (1) employ motif degree of nodes to refine the adjacency matrix of the network; and (2) employ motif degree of edges to refine the transition probability matrix in the learning process. In order to assess the efficiency of the proposed framework, four popular network representation algorithms are modified and examined. By evaluating the performance of OFFER, both link prediction results and clustering results demonstrate that the graph representation learning algorithms enhanced with OFFER consistently outperform the original algorithms with higher efficiency.

Network pruning techniques, including weight pruning and filter pruning, reveal that most state-of-the-art neural networks can be accelerated without a significant performance drop. This work focuses on filter pruning which enables accelerated inference with any off-the-shelf deep learning library and hardware. We propose the concept of network pruning spaces that parametrize populations of subnetwork architectures. Based on this concept, we explore the structure aspect of subnetworks that result in minimal loss of accuracy in different pruning regimes and arrive at a series of observations by comparing subnetwork distributions. We conjecture through empirical studies that there exists an optimal FLOPs-to-parameter-bucket ratio related to the design of original network in a pruning regime. Statistically, the structure of a winning subnetwork guarantees an approximately optimal ratio in this regime. Upon our conjectures, we further refine the initial pruning space to reduce the cost of searching a good subnetwork architecture. Our experimental results on ImageNet show that the subnetwork we found is superior to those from the state-of-the-art pruning methods under comparable FLOPs.

Graphs are widely used for modeling relational data in real-world scenarios, such as social networks and urban computing. Existing LLM-based graph analysis approaches either integrate graph neural networks (GNNs) for specific machine learning tasks, limiting their transferability, or rely solely on LLMs' internal reasoning ability, resulting in suboptimal performance. To address these limitations, we take advantage of recent advances in LLM-based agents, which have shown capabilities of utilizing external knowledge or tools for problem solving. By simulating human problem-solving strategies such as analogy and collaboration, we propose a multi-agent system based on LLMs named GraphTeam, for graph analysis. GraphTeam consists of five LLM-based agents from three modules, and the agents with different specialities can collaborate with each other to address complex problems. Specifically, (1) input-output normalization module: the question agent extracts and refines four key arguments from the original question, facilitating the problem understanding, and the answer agent organizes the results to meet the output requirement; (2) external knowledge retrieval module: we first build a knowledge base consisting of relevant documentation and experience information, and then the search agent retrieves the most relevant entries for each question. (3) problem-solving module: given the retrieved information from search agent, the coding agent uses established algorithms via programming to generate solutions, and in case the coding agent does not work, the reasoning agent will directly compute the results without programming. Extensive experiments on six graph analysis benchmarks demonstrate that GraphTeam achieves state-of-the-art performance with an average 25.85% improvement over the best baseline in terms of accuracy. The code and data are available at https://github.com/BUPT-GAMMA/GraphTeam.

Large Language Models (LLMs) have shown remarkable generalization capability with exceptional performance in various language modeling tasks. However, they still exhibit inherent limitations in precisely capturing and returning grounded knowledge. While existing work has explored utilizing knowledge graphs to enhance language modeling via joint training and customized model architectures, applying this to LLMs is problematic owing to their large number of parameters and high computational cost. In addition, how to leverage the pre-trained LLMs and avoid training a customized model from scratch remains an open question. In this work, we propose Graph Neural Prompting (GNP), a novel plug-and-play method to assist pre-trained LLMs in learning beneficial knowledge from KGs. GNP encompasses various designs, including a standard graph neural network encoder, a cross-modality pooling module, a domain projector, and a self-supervised link prediction objective. Extensive experiments on multiple datasets demonstrate the superiority of GNP on both commonsense and biomedical reasoning tasks across different LLM sizes and settings.

We investigate the problem of producing structured graph representations of visual scenes. Our work analyzes the role of motifs: regularly appearing substructures in scene graphs. We present new quantitative insights on such repeated structures in the Visual Genome dataset. Our analysis shows that object labels are highly predictive of relation labels but not vice-versa. We also find that there are recurring patterns even in larger subgraphs: more than 50% of graphs contain motifs involving at least two relations. Our analysis motivates a new baseline: given object detections, predict the most frequent relation between object pairs with the given labels, as seen in the training set. This baseline improves on the previous state-of-the-art by an average of 3.6% relative improvement across evaluation settings. We then introduce Stacked Motif Networks, a new architecture designed to capture higher order motifs in scene graphs that further improves over our strong baseline by an average 7.1% relative gain. Our code is available at github.com/rowanz/neural-motifs.

Relational graph neural networks (RGNNs) are graph neural networks (GNNs) with dedicated structures for modeling the different types of nodes and/or edges in heterogeneous graphs. While RGNNs have been increasingly adopted in many real-world applications due to their versatility and accuracy, they pose performance and system design challenges due to their inherent computation patterns, gap between the programming interface and kernel APIs, and heavy programming efforts in optimizing kernels caused by their coupling with data layout and heterogeneity. To systematically address these challenges, we propose Pigeon, a novel two-level intermediate representation (IR) and its code generator framework, that (a) represents the key properties of the RGNN models to bridge the gap between the programming interface and kernel APIs, (b) decouples model semantics, data layout, and operators-specific optimization from each other to reduce programming efforts, (c) expresses and leverages optimization opportunities in inter-operator transforms, data layout, and operator-specific schedules. By building on one general matrix multiply (GEMM) template and a node/edge traversal template, Pigeon achieves up to 7.8x speed-up in inference and 5.6x speed-up in training compared with the state-of-the-art public systems in select models, i.e., RGCN, RGAT, HGT, when running heterogeneous graphs provided by Deep Graph Library (DGL) and Open Graph Benchmark (OGB). Pigeon also triggers fewer out-of-memory (OOM) errors. In addition, we propose linear operator fusion and compact materialization to further accelerate the system by up to 2.2x.

Graph Neural Networks (GNNs) have shown exceptional performance in the task of link prediction. Despite their effectiveness, the high latency brought by non-trivial neighborhood data dependency limits GNNs in practical deployments. Conversely, the known efficient MLPs are much less effective than GNNs due to the lack of relational knowledge. In this work, to combine the advantages of GNNs and MLPs, we start with exploring direct knowledge distillation (KD) methods for link prediction, i.e., predicted logit-based matching and node representation-based matching. Upon observing direct KD analogs do not perform well for link prediction, we propose a relational KD framework, Linkless Link Prediction (LLP), to distill knowledge for link prediction with MLPs. Unlike simple KD methods that match independent link logits or node representations, LLP distills relational knowledge that is centered around each (anchor) node to the student MLP. Specifically, we propose rank-based matching and distribution-based matching strategies that complement each other. Extensive experiments demonstrate that LLP boosts the link prediction performance of MLPs with significant margins, and even outperforms the teacher GNNs on 7 out of 8 benchmarks. LLP also achieves a 70.68x speedup in link prediction inference compared to GNNs on the large-scale OGB dataset.

Molecular representation learning contributes to multiple downstream tasks such as molecular property prediction and drug design. To properly represent molecules, graph contrastive learning is a promising paradigm as it utilizes self-supervision signals and has no requirements for human annotations. However, prior works fail to incorporate fundamental domain knowledge into graph semantics and thus ignore the correlations between atoms that have common attributes but are not directly connected by bonds. To address these issues, we construct a Chemical Element Knowledge Graph (KG) to summarize microscopic associations between elements and propose a novel Knowledge-enhanced Contrastive Learning (KCL) framework for molecular representation learning. KCL framework consists of three modules. The first module, knowledge-guided graph augmentation, augments the original molecular graph based on the Chemical Element KG. The second module, knowledge-aware graph representation, extracts molecular representations with a common graph encoder for the original molecular graph and a Knowledge-aware Message Passing Neural Network (KMPNN) to encode complex information in the augmented molecular graph. The final module is a contrastive objective, where we maximize agreement between these two views of molecular graphs. Extensive experiments demonstrated that KCL obtained superior performances against state-of-the-art baselines on eight molecular datasets. Visualization experiments properly interpret what KCL has learned from atoms and attributes in the augmented molecular graphs. Our codes and data are available at https://github.com/ZJU-Fangyin/KCL.

We study neural network loss landscapes through the lens of mode connectivity, the observation that minimizers of neural networks retrieved via training on a dataset are connected via simple paths of low loss. Specifically, we ask the following question: are minimizers that rely on different mechanisms for making their predictions connected via simple paths of low loss? We provide a definition of mechanistic similarity as shared invariances to input transformations and demonstrate that lack of linear connectivity between two models implies they use dissimilar mechanisms for making their predictions. Relevant to practice, this result helps us demonstrate that naive fine-tuning on a downstream dataset can fail to alter a model's mechanisms, e.g., fine-tuning can fail to eliminate a model's reliance on spurious attributes. Our analysis also motivates a method for targeted alteration of a model's mechanisms, named connectivity-based fine-tuning (CBFT), which we analyze using several synthetic datasets for the task of reducing a model's reliance on spurious attributes.

Multi-hop query answering over a Knowledge Graph (KG) involves traversing one or more hops from the start node to answer a query. Path-based and logic-based methods are state-of-the-art for multi-hop question answering. The former is used in link prediction tasks. The latter is for answering complex logical queries. The logical multi-hop querying technique embeds the KG and queries in the same embedding space. The existing work incorporates First Order Logic (FOL) operators, such as conjunction (wedge), disjunction (vee), and negation (neg), in queries. Though current models have most of the building blocks to execute the FOL queries, they cannot use the dense information of multi-modal entities in the case of Multi-Modal Knowledge Graphs (MMKGs). We propose RConE, an embedding method to capture the multi-modal information needed to answer a query. The model first shortlists candidate (multi-modal) entities containing the answer. It then finds the solution (sub-entities) within those entities. Several existing works tackle path-based question-answering in MMKGs. However, to our knowledge, we are the first to introduce logical constructs in querying MMKGs and to answer queries that involve sub-entities of multi-modal entities as the answer. Extensive evaluation of four publicly available MMKGs indicates that RConE outperforms the current state-of-the-art.

We study the realizability of simplicial complexes with a given pair of integer sequences, representing the node degree distribution and the facet size distribution, respectively. While the s-uniform variant of the problem is NP-complete when s geq 3, we identify two populations of input sequences, most of which can be solved in polynomial time using a recursive algorithm that we contribute. Combining with a sampler for the simplicial configuration model [J.-G. Young et al., Phys. Rev. E 96, 032312 (2017)], we facilitate the efficient sampling of simplicial ensembles from arbitrary degree and size distributions. We find that, contrary to expectations based on dyadic networks, increasing the nodes' degrees reduces the number of loops in simplicial complexes. Our work unveils a fundamental constraint on the degree-size sequences and sheds light on further analysis of higher-order phenomena based on local structures.

Many complicated network problems can be easily understood on small networks. Difficulties arise when small networks are combined into larger ones. Fortunately, the mathematical theory of sheaves was constructed to address just this kind of situation; it extends locally-defined structures to globally valid inferences by way of consistency relations. This paper exhibits examples in network monitoring and filter hardware where sheaves have useful descriptive power.

We present our position on the elusive quest for a general-purpose framework for specifying and studying deep learning architectures. Our opinion is that the key attempts made so far lack a coherent bridge between specifying constraints which models must satisfy and specifying their implementations. Focusing on building a such a bridge, we propose to apply category theory -- precisely, the universal algebra of monads valued in a 2-category of parametric maps -- as a single theory elegantly subsuming both of these flavours of neural network design. To defend our position, we show how this theory recovers constraints induced by geometric deep learning, as well as implementations of many architectures drawn from the diverse landscape of neural networks, such as RNNs. We also illustrate how the theory naturally encodes many standard constructs in computer science and automata theory.

Triplet networks are widely used models that are characterized by good performance in classification and retrieval tasks. In this work we propose to train a triplet network by putting it as the discriminator in Generative Adversarial Nets (GANs). We make use of the good capability of representation learning of the discriminator to increase the predictive quality of the model. We evaluated our approach on Cifar10 and MNIST datasets and observed significant improvement on the classification performance using the simple k-nn method.

We present a novel application of category theory for deep learning. We show how category theory can be used to understand and work with the linear layer functions of group equivariant neural networks whose layers are some tensor power space of R^{n} for the groups S_n, O(n), Sp(n), and SO(n). By using category theoretic constructions, we build a richer structure that is not seen in the original formulation of these neural networks, leading to new insights. In particular, we outline the development of an algorithm for quickly computing the result of a vector that is passed through an equivariant, linear layer for each group in question. The success of our approach suggests that category theory could be beneficial for other areas of deep learning.

Graph neural networks (GNNs) are effective models for representation learning on relational data. However, standard GNNs are limited in their expressive power, as they cannot distinguish graphs beyond the capability of the Weisfeiler-Leman graph isomorphism heuristic. In order to break this expressiveness barrier, GNNs have been enhanced with random node initialization (RNI), where the idea is to train and run the models with randomized initial node features. In this work, we analyze the expressive power of GNNs with RNI, and prove that these models are universal, a first such result for GNNs not relying on computationally demanding higher-order properties. This universality result holds even with partially randomized initial node features, and preserves the invariance properties of GNNs in expectation. We then empirically analyze the effect of RNI on GNNs, based on carefully constructed datasets. Our empirical findings support the superior performance of GNNs with RNI over standard GNNs.

Despite exceptional capabilities in knowledge-intensive tasks, Large Language Models (LLMs) face a critical gap in understanding how they internalize new knowledge, particularly how to structurally embed acquired knowledge in their neural computations. We address this issue through the lens of knowledge circuit evolution, identifying computational subgraphs that facilitate knowledge storage and processing. Our systematic analysis of circuit evolution throughout continual pre-training reveals several key findings: (1) the acquisition of new knowledge is influenced by its relevance to pre-existing knowledge; (2) the evolution of knowledge circuits exhibits a distinct phase shift from formation to optimization; (3) the evolution of knowledge circuits follows a deep-to-shallow pattern. These insights not only advance our theoretical understanding of the mechanisms of new knowledge acquisition in LLMs, but also provide potential implications for improving continual pre-training strategies to enhance model performance. Code and data will be available at https://github.com/zjunlp/DynamicKnowledgeCircuits.

Recent advances in neural algorithmic reasoning with graph neural networks (GNNs) are propped up by the notion of algorithmic alignment. Broadly, a neural network will be better at learning to execute a reasoning task (in terms of sample complexity) if its individual components align well with the target algorithm. Specifically, GNNs are claimed to align with dynamic programming (DP), a general problem-solving strategy which expresses many polynomial-time algorithms. However, has this alignment truly been demonstrated and theoretically quantified? Here we show, using methods from category theory and abstract algebra, that there exists an intricate connection between GNNs and DP, going well beyond the initial observations over individual algorithms such as Bellman-Ford. Exposing this connection, we easily verify several prior findings in the literature, produce better-grounded GNN architectures for edge-centric tasks, and demonstrate empirical results on the CLRS algorithmic reasoning benchmark. We hope our exposition will serve as a foundation for building stronger algorithmically aligned GNNs.

Graph neural networks (GNNs) are a powerful architecture for tackling graph learning tasks, yet have been shown to be oblivious to eminent substructures such as cycles. We present TOGL, a novel layer that incorporates global topological information of a graph using persistent homology. TOGL can be easily integrated into any type of GNN and is strictly more expressive (in terms the Weisfeiler--Lehman graph isomorphism test) than message-passing GNNs. Augmenting GNNs with TOGL leads to improved predictive performance for graph and node classification tasks, both on synthetic data sets, which can be classified by humans using their topology but not by ordinary GNNs, and on real-world data.

Graph Neural Networks (GNNs) have achieved remarkable performance on graph-based tasks. The key idea for GNNs is to obtain informative representation through aggregating information from local neighborhoods. However, it remains an open question whether the neighborhood information is adequately aggregated for learning representations of nodes with few neighbors. To address this, we propose a simple and efficient data augmentation strategy, local augmentation, to learn the distribution of the node features of the neighbors conditioned on the central node's feature and enhance GNN's expressive power with generated features. Local augmentation is a general framework that can be applied to any GNN model in a plug-and-play manner. It samples feature vectors associated with each node from the learned conditional distribution as additional input for the backbone model at each training iteration. Extensive experiments and analyses show that local augmentation consistently yields performance improvement when applied to various GNN architectures across a diverse set of benchmarks. For example, experiments show that plugging in local augmentation to GCN and GAT improves by an average of 3.4\% and 1.6\% in terms of test accuracy on Cora, Citeseer, and Pubmed. Besides, our experimental results on large graphs (OGB) show that our model consistently improves performance over backbones. Code is available at https://github.com/SongtaoLiu0823/LAGNN.

Answering visual queries is a complex task that requires both visual processing and reasoning. End-to-end models, the dominant approach for this task, do not explicitly differentiate between the two, limiting interpretability and generalization. Learning modular programs presents a promising alternative, but has proven challenging due to the difficulty of learning both the programs and modules simultaneously. We introduce ViperGPT, a framework that leverages code-generation models to compose vision-and-language models into subroutines to produce a result for any query. ViperGPT utilizes a provided API to access the available modules, and composes them by generating Python code that is later executed. This simple approach requires no further training, and achieves state-of-the-art results across various complex visual tasks.

Graph Convolutional Networks (GCNs) have shown strong performance in learning text representations for various tasks such as text classification, due to its expressive power in modeling graph structure data (e.g., a literature citation network). Most existing GCNs are limited to deal with documents included in a pre-defined graph, i.e., it cannot be generalized to out-of-graph documents. To address this issue, we propose to transform the document graph into a word graph, to decouple data samples (i.e., documents in training and test sets) and a GCN model by using a document-independent graph. Such word-level GCN could therefore naturally inference out-of-graph documents in an inductive way. The proposed Word-level Graph (WGraph) can not only implicitly learning word presentation with commonly-used word co-occurrences in corpora, but also incorporate extra global semantic dependency derived from inter-document relationships (e.g., literature citations). An inductive Word-grounded Graph Convolutional Network (WGCN) is proposed to learn word and document representations based on WGraph in a supervised manner. Experiments on text classification with and without citation networks evidence that the proposed WGCN model outperforms existing methods in terms of effectiveness and efficiency.

Modeling and estimating mixed memberships for overlapping unipartite un-weighted networks has been well studied in recent years. However, to our knowledge, there is no model for a more general case, the overlapping bipartite weighted networks. To close this gap, we introduce a novel model, the Bipartite Mixed Membership Distribution-Free (BiMMDF) model. Our model allows an adjacency matrix to follow any distribution as long as its expectation has a block structure related to node membership. In particular, BiMMDF can model overlapping bipartite signed networks and it is an extension of many previous models, including the popular mixed membership stochastic blcokmodels. An efficient algorithm with a theoretical guarantee of consistent estimation is applied to fit BiMMDF. We then obtain the separation conditions of BiMMDF for different distributions. Furthermore, we also consider missing edges for sparse networks. The advantage of BiMMDF is demonstrated in extensive synthetic networks and eight real-world networks.

We propose a recipe on how to build a general, powerful, scalable (GPS) graph Transformer with linear complexity and state-of-the-art results on a diverse set of benchmarks. Graph Transformers (GTs) have gained popularity in the field of graph representation learning with a variety of recent publications but they lack a common foundation about what constitutes a good positional or structural encoding, and what differentiates them. In this paper, we summarize the different types of encodings with a clearer definition and categorize them as being local, global or relative. The prior GTs are constrained to small graphs with a few hundred nodes, here we propose the first architecture with a complexity linear in the number of nodes and edges O(N+E) by decoupling the local real-edge aggregation from the fully-connected Transformer. We argue that this decoupling does not negatively affect the expressivity, with our architecture being a universal function approximator on graphs. Our GPS recipe consists of choosing 3 main ingredients: (i) positional/structural encoding, (ii) local message-passing mechanism, and (iii) global attention mechanism. We provide a modular framework GraphGPS that supports multiple types of encodings and that provides efficiency and scalability both in small and large graphs. We test our architecture on 16 benchmarks and show highly competitive results in all of them, show-casing the empirical benefits gained by the modularity and the combination of different strategies.

Node features and structural information of a graph are both crucial for semi-supervised node classification problems. A variety of graph neural network (GNN) based approaches have been proposed to tackle these problems, which typically determine output labels through feature aggregation. This can be problematic, as it implies conditional independence of output nodes given hidden representations, despite their direct connections in the graph. To learn the direct influence among output nodes in a graph, we propose the Explicit Pairwise Factorized Graph Neural Network (EPFGNN), which models the whole graph as a partially observed Markov Random Field. It contains explicit pairwise factors to model output-output relations and uses a GNN backbone to model input-output relations. To balance model complexity and expressivity, the pairwise factors have a shared component and a separate scaling coefficient for each edge. We apply the EM algorithm to train our model, and utilize a star-shaped piecewise likelihood for the tractable surrogate objective. We conduct experiments on various datasets, which shows that our model can effectively improve the performance for semi-supervised node classification on graphs.

Reverse derivative categories (RDCs) have recently been shown to be a suitable semantic framework for studying machine learning algorithms. Whereas emphasis has been put on training methodologies, less attention has been devoted to particular model classes: the concrete categories whose morphisms represent machine learning models. In this paper we study presentations by generators and equations of classes of RDCs. In particular, we propose polynomial circuits as a suitable machine learning model. We give an axiomatisation for these circuits and prove a functional completeness result. Finally, we discuss the use of polynomial circuits over specific semirings to perform machine learning with discrete values.

Mechanistic interpretability aims to understand the behavior of neural networks by reverse-engineering their internal computations. However, current methods struggle to find clear interpretations of neural network activations because a decomposition of activations into computational features is missing. Individual neurons or model components do not cleanly correspond to distinct features or functions. We present a novel interpretability method that aims to overcome this limitation by transforming the activations of the network into a new basis - the Local Interaction Basis (LIB). LIB aims to identify computational features by removing irrelevant activations and interactions. Our method drops irrelevant activation directions and aligns the basis with the singular vectors of the Jacobian matrix between adjacent layers. It also scales features based on their importance for downstream computation, producing an interaction graph that shows all computationally-relevant features and interactions in a model. We evaluate the effectiveness of LIB on modular addition and CIFAR-10 models, finding that it identifies more computationally-relevant features that interact more sparsely, compared to principal component analysis. However, LIB does not yield substantial improvements in interpretability or interaction sparsity when applied to language models. We conclude that LIB is a promising theory-driven approach for analyzing neural networks, but in its current form is not applicable to large language models.

We propose a learning algorithm for local routing policies that needs only a few data samples obtained from a single graph while generalizing to all random graphs in a standard model of wireless networks. We thus solve the all-pairs near-shortest path problem by training deep neural networks (DNNs) that efficiently and scalably learn routing policies that are local, i.e., they only consider node states and the states of neighboring nodes. Remarkably, one of these DNNs we train learns a policy that exactly matches the performance of greedy forwarding; another generally outperforms greedy forwarding. Our algorithm design exploits network domain knowledge in several ways: First, in the selection of input features and, second, in the selection of a ``seed graph'' and subsamples from its shortest paths. The leverage of domain knowledge provides theoretical explainability of why the seed graph and node subsampling suffice for learning that is efficient, scalable, and generalizable. Simulation-based results on uniform random graphs with diverse sizes and densities empirically corroborate that using samples generated from a few routing paths in a modest-sized seed graph quickly learns a model that is generalizable across (almost) all random graphs in the wireless network model.