Daily Papers

In this work we analyze strategies for convolutional neural network scaling; that is, the process of scaling a base convolutional network to endow it with greater computational complexity and consequently representational power. Example scaling strategies may include increasing model width, depth, resolution, etc. While various scaling strategies exist, their tradeoffs are not fully understood. Existing analysis typically focuses on the interplay of accuracy and flops (floating point operations). Yet, as we demonstrate, various scaling strategies affect model parameters, activations, and consequently actual runtime quite differently. In our experiments we show the surprising result that numerous scaling strategies yield networks with similar accuracy but with widely varying properties. This leads us to propose a simple fast compound scaling strategy that encourages primarily scaling model width, while scaling depth and resolution to a lesser extent. Unlike currently popular scaling strategies, which result in about O(s) increase in model activation w.r.t. scaling flops by a factor of s, the proposed fast compound scaling results in close to O(s) increase in activations, while achieving excellent accuracy. This leads to comparable speedups on modern memory-limited hardware (e.g., GPU, TPU). More generally, we hope this work provides a framework for analyzing and selecting scaling strategies under various computational constraints.

This study thoroughly investigates how well deep learning models can recognize Arabic handwritten text for person biometric identification. It compares three advanced architectures -- ResNet50, MobileNetV2, and EfficientNetB7 -- using three widely recognized datasets: AHAWP, Khatt, and LAMIS-MSHD. Results show that EfficientNetB7 outperforms the others, achieving test accuracies of 98.57\%, 99.15\%, and 99.79\% on AHAWP, Khatt, and LAMIS-MSHD datasets, respectively. EfficientNetB7's exceptional performance is credited to its innovative techniques, including compound scaling, depth-wise separable convolutions, and squeeze-and-excitation blocks. These features allow the model to extract more abstract and distinctive features from handwritten text images. The study's findings hold significant implications for enhancing identity verification and authentication systems, highlighting the potential of deep learning in Arabic handwritten text recognition for person biometric identification.

To obtain excellent deep neural architectures, a series of techniques are carefully designed in EfficientNets. The giant formula for simultaneously enlarging the resolution, depth and width provides us a Rubik's cube for neural networks. So that we can find networks with high efficiency and excellent performance by twisting the three dimensions. This paper aims to explore the twisting rules for obtaining deep neural networks with minimum model sizes and computational costs. Different from the network enlarging, we observe that resolution and depth are more important than width for tiny networks. Therefore, the original method, i.e., the compound scaling in EfficientNet is no longer suitable. To this end, we summarize a tiny formula for downsizing neural architectures through a series of smaller models derived from the EfficientNet-B0 with the FLOPs constraint. Experimental results on the ImageNet benchmark illustrate that our TinyNet performs much better than the smaller version of EfficientNets using the inversed giant formula. For instance, our TinyNet-E achieves a 59.9% Top-1 accuracy with only 24M FLOPs, which is about 1.9% higher than that of the previous best MobileNetV3 with similar computational cost. Code will be available at https://github.com/huawei-noah/ghostnet/tree/master/tinynet_pytorch, and https://gitee.com/mindspore/mindspore/tree/master/model_zoo/research/cv/tinynet.

Model efficiency has become increasingly important in computer vision. In this paper, we systematically study neural network architecture design choices for object detection and propose several key optimizations to improve efficiency. First, we propose a weighted bi-directional feature pyramid network (BiFPN), which allows easy and fast multiscale feature fusion; Second, we propose a compound scaling method that uniformly scales the resolution, depth, and width for all backbone, feature network, and box/class prediction networks at the same time. Based on these optimizations and better backbones, we have developed a new family of object detectors, called EfficientDet, which consistently achieve much better efficiency than prior art across a wide spectrum of resource constraints. In particular, with single model and single-scale, our EfficientDet-D7 achieves state-of-the-art 55.1 AP on COCO test-dev with 77M parameters and 410B FLOPs, being 4x - 9x smaller and using 13x - 42x fewer FLOPs than previous detectors. Code is available at https://github.com/google/automl/tree/master/efficientdet.

Generalization to novel compound tasks under distribution shift is important for deploying transformer-based language models (LMs). This work investigates Chain-of-Thought (CoT) reasoning as a means to enhance OOD generalization. Through controlled experiments across several compound tasks, we reveal three key insights: (1) While QA-trained models achieve near-perfect in-distribution accuracy, their OOD performance degrades catastrophically, even with 10000k+ training examples; (2) the granularity of CoT data strongly correlates with generalization performance; finer-grained CoT data leads to better generalization; (3) CoT exhibits remarkable sample efficiency, matching QA performance with much less (even 80%) data. Theoretically, we demonstrate that compound tasks inherently permit shortcuts in Q-A data that misalign with true reasoning principles, while CoT forces internalization of valid dependency structures, and thus can achieve better generalization. Further, we show that transformer positional embeddings can amplify generalization by emphasizing subtask condition recurrence in long CoT sequences. Our combined theoretical and empirical analysis provides compelling evidence for CoT reasoning as a crucial training paradigm for enabling LM generalization under real-world distributional shifts for compound tasks.

Convolutional Neural Networks (ConvNets) are commonly developed at a fixed resource budget, and then scaled up for better accuracy if more resources are available. In this paper, we systematically study model scaling and identify that carefully balancing network depth, width, and resolution can lead to better performance. Based on this observation, we propose a new scaling method that uniformly scales all dimensions of depth/width/resolution using a simple yet highly effective compound coefficient. We demonstrate the effectiveness of this method on scaling up MobileNets and ResNet. To go even further, we use neural architecture search to design a new baseline network and scale it up to obtain a family of models, called EfficientNets, which achieve much better accuracy and efficiency than previous ConvNets. In particular, our EfficientNet-B7 achieves state-of-the-art 84.3% top-1 accuracy on ImageNet, while being 8.4x smaller and 6.1x faster on inference than the best existing ConvNet. Our EfficientNets also transfer well and achieve state-of-the-art accuracy on CIFAR-100 (91.7%), Flowers (98.8%), and 3 other transfer learning datasets, with an order of magnitude fewer parameters. Source code is at https://github.com/tensorflow/tpu/tree/master/models/official/efficientnet.

The cascade of 2D geometric transformations were exploited to model relations between entities in a knowledge graph (KG), leading to an effective KG embedding (KGE) model, CompoundE. Furthermore, the rotation in the 3D space was proposed as a new KGE model, Rotate3D, by leveraging its non-commutative property. Inspired by CompoundE and Rotate3D, we leverage 3D compound geometric transformations, including translation, rotation, scaling, reflection, and shear and propose a family of KGE models, named CompoundE3D, in this work. CompoundE3D allows multiple design variants to match rich underlying characteristics of a KG. Since each variant has its own advantages on a subset of relations, an ensemble of multiple variants can yield superior performance. The effectiveness and flexibility of CompoundE3D are experimentally verified on four popular link prediction datasets.

Scale has become a main ingredient in obtaining strong machine learning models. As a result, understanding a model's scaling properties is key to effectively designing both the right training setup as well as future generations of architectures. In this work, we argue that scale and training research has been needlessly complex due to reliance on the cosine schedule, which prevents training across different lengths for the same model size. We investigate the training behavior of a direct alternative - constant learning rate and cooldowns - and find that it scales predictably and reliably similar to cosine. Additionally, we show that stochastic weight averaging yields improved performance along the training trajectory, without additional training costs, across different scales. Importantly, with these findings we demonstrate that scaling experiments can be performed with significantly reduced compute and GPU hours by utilizing fewer but reusable training runs.

Scaling up language models has been empirically shown to improve performance on a wide range of downstream tasks. However, if we were to observe worse performance as a function of scale ("inverse scaling") on certain tasks, this would indicate that scaling can also encourage behaviors that are misaligned with human preferences. The Inverse Scaling Prize (McKenzie et al. 2022) identified eleven such inverse scaling tasks, evaluated on models of up to 280B parameters and up to 500 zettaFLOPs of training compute. This paper takes a closer look at these inverse scaling tasks. We evaluate models of up to 540B parameters, trained on five times more compute than those evaluated in the Inverse Scaling Prize. With this increased range of model sizes and training compute, only four out of the eleven tasks remain inverse scaling. Six out of the eleven tasks exhibit "U-shaped scaling", where performance decreases up to a certain size, and then increases again up to the largest model evaluated (the one remaining task displays positive scaling). In addition, we find that 1-shot examples and chain-of-thought can help mitigate undesirable scaling patterns even further. U-shaped scaling suggests that the inverse scaling trend observed in McKenzie et al. (2022) may not continue to hold for larger models, which we attribute to the presence of distractor tasks that only sufficiently large models can avoid.

The recent rapid progress in (self) supervised learning models is in large part predicted by empirical scaling laws: a model's performance scales proportionally to its size. Analogous scaling laws remain elusive for reinforcement learning domains, however, where increasing the parameter count of a model often hurts its final performance. In this paper, we demonstrate that incorporating Mixture-of-Expert (MoE) modules, and in particular Soft MoEs (Puigcerver et al., 2023), into value-based networks results in more parameter-scalable models, evidenced by substantial performance increases across a variety of training regimes and model sizes. This work thus provides strong empirical evidence towards developing scaling laws for reinforcement learning.

Hoffmann et al. (2022) propose three methods for estimating a compute-optimal scaling law. We attempt to replicate their third estimation procedure, which involves fitting a parametric loss function to a reconstruction of data from their plots. We find that the reported estimates are inconsistent with their first two estimation methods, fail at fitting the extracted data, and report implausibly narrow confidence intervals--intervals this narrow would require over 600,000 experiments, while they likely only ran fewer than 500. In contrast, our rederivation of the scaling law using the third approach yields results that are compatible with the findings from the first two estimation procedures described by Hoffmann et al.

Many studies on scaling laws consider basic factors such as model size, model shape, dataset size, and compute power. These factors are easily tunable and represent the fundamental elements of any machine learning setup. But researchers have also employed more complex factors to estimate the test error and generalization performance with high predictability. These factors are generally specific to the domain or application. For example, feature diversity was primarily used for promoting syn-to-real transfer by Chen et al. (2021). With numerous scaling factors defined in previous works, it would be interesting to investigate how these factors may affect overall generalization performance in the context of self-supervised learning with CNN models. How do individual factors promote generalization, which includes varying depth, width, or the number of training epochs with early stopping? For example, does higher feature diversity result in higher accuracy held in complex settings other than a syn-to-real transfer? How do these factors depend on each other? We found that the last layer is the most diversified throughout the training. However, while the model's test error decreases with increasing epochs, its diversity drops. We also discovered that diversity is directly related to model width.

We present an online post-hoc calibration method, called Online Platt Scaling (OPS), which combines the Platt scaling technique with online logistic regression. We demonstrate that OPS smoothly adapts between i.i.d. and non-i.i.d. settings with distribution drift. Further, in scenarios where the best Platt scaling model is itself miscalibrated, we enhance OPS by incorporating a recently developed technique called calibeating to make it more robust. Theoretically, our resulting OPS+calibeating method is guaranteed to be calibrated for adversarial outcome sequences. Empirically, it is effective on a range of synthetic and real-world datasets, with and without distribution drifts, achieving superior performance without hyperparameter tuning. Finally, we extend all OPS ideas to the beta scaling method.

Deep learning (DL) creates impactful advances following a virtuous recipe: model architecture search, creating large training data sets, and scaling computation. It is widely believed that growing training sets and models should improve accuracy and result in better products. As DL application domains grow, we would like a deeper understanding of the relationships between training set size, computational scale, and model accuracy improvements to advance the state-of-the-art. This paper presents a large scale empirical characterization of generalization error and model size growth as training sets grow. We introduce a methodology for this measurement and test four machine learning domains: machine translation, language modeling, image processing, and speech recognition. Our empirical results show power-law generalization error scaling across a breadth of factors, resulting in power-law exponents---the "steepness" of the learning curve---yet to be explained by theoretical work. Further, model improvements only shift the error but do not appear to affect the power-law exponent. We also show that model size scales sublinearly with data size. These scaling relationships have significant implications on deep learning research, practice, and systems. They can assist model debugging, setting accuracy targets, and decisions about data set growth. They can also guide computing system design and underscore the importance of continued computational scaling.

We present unit scaling, a paradigm for designing deep learning models that simplifies the use of low-precision number formats. Training in FP16 or the recently proposed FP8 formats offers substantial efficiency gains, but can lack sufficient range for out-of-the-box training. Unit scaling addresses this by introducing a principled approach to model numerics: seeking unit variance of all weights, activations and gradients at initialisation. Unlike alternative methods, this approach neither requires multiple training runs to find a suitable scale nor has significant computational overhead. We demonstrate the efficacy of unit scaling across a range of models and optimisers. We further show that existing models can be adapted to be unit-scaled, training BERT-Large in FP16 and then FP8 with no degradation in accuracy.

Modern foundation models rely heavily on using scaling laws to guide crucial training decisions. Researchers often extrapolate the optimal architecture and hyper parameters settings from smaller training runs by describing the relationship between, loss, or task performance, and scale. All components of this process vary, from the specific equation being fit, to the training setup, to the optimization method. Each of these factors may affect the fitted law, and therefore, the conclusions of a given study. We discuss discrepancies in the conclusions that several prior works reach, on questions such as the optimal token to parameter ratio. We augment this discussion with our own analysis of the critical impact that changes in specific details may effect in a scaling study, and the resulting altered conclusions. Additionally, we survey over 50 papers that study scaling trends: while 45 of these papers quantify these trends using a power law, most under-report crucial details needed to reproduce their findings. To mitigate this, we we propose a checklist for authors to consider while contributing to scaling law research.

Kaplan et al. and Hoffmann et al. developed influential scaling laws for the optimal model size as a function of the compute budget, but these laws yield substantially different predictions. We explain the discrepancy by reproducing the Kaplan scaling law on two datasets (OpenWebText2 and RefinedWeb) and identifying three factors causing the difference: last layer computational cost, warmup duration, and scale-dependent optimizer tuning. With these factors corrected, we obtain excellent agreement with the Hoffmann et al. (i.e., "Chinchilla") scaling law. Counter to a hypothesis of Hoffmann et al., we find that careful learning rate decay is not essential for the validity of their scaling law. As a secondary result, we derive scaling laws for the optimal learning rate and batch size, finding that tuning the AdamW beta_2 parameter is essential at lower batch sizes.

The scientific scale-up of large language models (LLMs) necessitates a comprehensive understanding of their scaling properties. However, the existing literature on the scaling properties only yields an incomplete answer: optimization loss decreases predictably as the model size increases, in line with established scaling law; yet no scaling law for task has been established and the task performances are far from predictable during scaling. Task performances typically show minor gains on small models until they improve dramatically once models exceed a size threshold, exemplifying the ``emergent abilities''. In this study, we discover that small models, although they exhibit minor performance, demonstrate critical and consistent task performance improvements that are not captured by conventional evaluation strategies due to insufficient measurement resolution. To measure such improvements, we introduce PassUntil, an evaluation strategy through massive sampling in the decoding phase. We conduct quantitative investigations into the scaling law of task performance. Firstly, a strict task scaling law is identified, enhancing the predictability of task performances. Remarkably, we are able to predict the performance of the 2.4B model on code generation with merely 0.05\% deviation before training starts. Secondly, underpinned by PassUntil, we observe concrete evidence of emergent abilities and ascertain that they are not in conflict with the continuity of performance improvement. Their semblance to break-through is that their scaling curve cannot be fitted by standard scaling law function. We then introduce a mathematical definition for the emergent abilities. Through the definition, we refute a prevalent ``multi-step reasoning hypothesis'' regarding the genesis of emergent abilities and propose a new hypothesis with a satisfying fit to the observed scaling curve.

Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However, structure-based architectures such as Graph Neural Networks (GNNs) are yet to show the benefits of scale mainly due to the lower efficiency of sparse operations, large data requirements, and lack of clarity about the effectiveness of various architectures. We address this drawback of GNNs by studying their scaling behavior. Specifically, we analyze message-passing networks, graph Transformers, and hybrid architectures on the largest public collection of 2D molecular graphs. For the first time, we observe that GNNs benefit tremendously from the increasing scale of depth, width, number of molecules, number of labels, and the diversity in the pretraining datasets, resulting in a 30.25% improvement when scaling to 1 billion parameters and 28.98% improvement when increasing size of dataset to eightfold. We further demonstrate strong finetuning scaling behavior on 38 tasks, outclassing previous large models. We hope that our work paves the way for an era where foundational GNNs drive pharmaceutical drug discovery.

A new class of affine scaling matrices for the interior point Newton-type methods is considered to solve the nonlinear systems with simple bounds. We review the essential properties of a scaling matrix and consider several well-known scaling matrices proposed in the literature. We define a new scaling matrix that is the convex combination of these matrices. The proposed scaling matrix inherits those interesting properties of the individual matrices and satisfies additional desired requirements. The numerical experiments demonstrate the superiority of the new scaling matrix in solving several important test problems.

Widely observed neural scaling laws, in which error falls off as a power of the training set size, model size, or both, have driven substantial performance improvements in deep learning. However, these improvements through scaling alone require considerable costs in compute and energy. Here we focus on the scaling of error with dataset size and show how in theory we can break beyond power law scaling and potentially even reduce it to exponential scaling instead if we have access to a high-quality data pruning metric that ranks the order in which training examples should be discarded to achieve any pruned dataset size. We then test this improved scaling prediction with pruned dataset size empirically, and indeed observe better than power law scaling in practice on ResNets trained on CIFAR-10, SVHN, and ImageNet. Next, given the importance of finding high-quality pruning metrics, we perform the first large-scale benchmarking study of ten different data pruning metrics on ImageNet. We find most existing high performing metrics scale poorly to ImageNet, while the best are computationally intensive and require labels for every image. We therefore developed a new simple, cheap and scalable self-supervised pruning metric that demonstrates comparable performance to the best supervised metrics. Overall, our work suggests that the discovery of good data-pruning metrics may provide a viable path forward to substantially improved neural scaling laws, thereby reducing the resource costs of modern deep learning.

Scaling laws play an instrumental role in the sustainable improvement in model quality. Unfortunately, recommendation models to date do not exhibit such laws similar to those observed in the domain of large language models, due to the inefficiencies of their upscaling mechanisms. This limitation poses significant challenges in adapting these models to increasingly more complex real-world datasets. In this paper, we propose an effective network architecture based purely on stacked factorization machines, and a synergistic upscaling strategy, collectively dubbed Wukong, to establish a scaling law in the domain of recommendation. Wukong's unique design makes it possible to capture diverse, any-order of interactions simply through taller and wider layers. We conducted extensive evaluations on six public datasets, and our results demonstrate that Wukong consistently outperforms state-of-the-art models quality-wise. Further, we assessed Wukong's scalability on an internal, large-scale dataset. The results show that Wukong retains its superiority in quality over state-of-the-art models, while holding the scaling law across two orders of magnitude in model complexity, extending beyond 100 Gflop or equivalently up to GPT-3/LLaMa-2 scale of total training compute, where prior arts fall short.

On a variety of tasks, the performance of neural networks predictably improves with training time, dataset size and model size across many orders of magnitude. This phenomenon is known as a neural scaling law. Of fundamental importance is the compute-optimal scaling law, which reports the performance as a function of units of compute when choosing model sizes optimally. We analyze a random feature model trained with gradient descent as a solvable model of network training and generalization. This reproduces many observations about neural scaling laws. First, our model makes a prediction about why the scaling of performance with training time and with model size have different power law exponents. Consequently, the theory predicts an asymmetric compute-optimal scaling rule where the number of training steps are increased faster than model parameters, consistent with recent empirical observations. Second, it has been observed that early in training, networks converge to their infinite-width dynamics at a rate 1/width but at late time exhibit a rate width^{-c}, where c depends on the structure of the architecture and task. We show that our model exhibits this behavior. Lastly, our theory shows how the gap between training and test loss can gradually build up over time due to repeated reuse of data.

The Maximal Update Parametrization (muP) aims to make the optimal hyperparameters (HPs) of a model independent of its size, allowing them to be swept using a cheap proxy model rather than the full-size target model. We present a new scheme, u-muP, which improves upon muP by combining it with Unit Scaling, a method for designing models that makes them easy to train in low-precision. The two techniques have a natural affinity: muP ensures that the scale of activations is independent of model size, and Unit Scaling ensures that activations, weights and gradients begin training with a scale of one. This synthesis opens the door to a simpler scheme, whose default values are near-optimal. This in turn facilitates a more efficient sweeping strategy, with u-muP models reaching a lower loss than comparable muP models and working out-of-the-box in FP8.

We introduce a general, flexible, parametric survival modelling framework which encompasses key shapes of hazard function (constant, increasing, decreasing, up-then-down, down-then-up), various common survival distributions (log-logistic, Burr type XII, Weibull, Gompertz), and includes defective distributions (i.e., cure models). This generality is achieved using four basic distributional parameters: two scale-type parameters and two shape parameters. Generalising to covariate dependence, the scale-type regression components correspond to accelerated failure time (AFT) and proportional hazards (PH) models. Therefore, this general formulation unifies the most popular survival models which allows us to consider the practical value of possible modelling choices for survival data. Furthermore, in line with our proposed flexible baseline distribution, we advocate the use of multi-parameter regression in which more than one distributional parameter depends on covariates - rather than the usual convention of having a single covariate-dependent (scale) parameter. While many choices are available, we suggest introducing covariates through just one or other of the two scale parameters, which covers AFT and PH models, in combination with a `power' shape parameter, which allows for more complex non-AFT/non-PH effects, while the other shape parameter remains covariate-independent, and handles automatic selection of the baseline distribution. We explore inferential issues in simulations, both with and without a covariate, with particular focus on evidence concerning the need, or otherwise, to include both AFT and PH parameters. We illustrate the efficacy of our modelling framework by investigating differences between treatment groups using data from a lung cancer study and a melanoma study. Censoring is accommodated throughout.

Scaling the capacity of language models has consistently proven to be a reliable approach for improving performance and unlocking new capabilities. Capacity can be primarily defined by two dimensions: the number of model parameters and the compute per example. While scaling typically involves increasing both, the precise interplay between these factors and their combined contribution to overall capacity remains not fully understood. We explore this relationship in the context of sparse Mixture-of-Experts (MoEs), which allow scaling the number of parameters without proportionally increasing the FLOPs per example. We investigate how varying the sparsity level, i.e., the fraction of inactive parameters, impacts model's performance during pretraining and downstream few-shot evaluation. We find that under different constraints (e.g., parameter size and total training compute), there is an optimal level of sparsity that improves both training efficiency and model performance. These results provide a better understanding of the impact of sparsity in scaling laws for MoEs and complement existing works in this area, offering insights for designing more efficient architectures.

We provide a distillation scaling law that estimates distilled model performance based on a compute budget and its allocation between the student and teacher. Our findings reduce the risks associated with using distillation at scale; compute allocation for both the teacher and student models can now be done to maximize student performance. We provide compute optimal distillation recipes for when 1) a teacher exists, or 2) a teacher needs training. If many students are to be distilled, or a teacher already exists, distillation outperforms supervised pretraining until a compute level which grows predictably with student size. If one student is to be distilled and a teacher also needs training, supervised learning should be done instead. Additionally, we provide insights across our large scale study of distillation, which increase our understanding of distillation and inform experimental design.

We address the long-standing problem of how to learn effective pixel-based image diffusion models at scale, introducing a remarkably simple greedy growing method for stable training of large-scale, high-resolution models. without the needs for cascaded super-resolution components. The key insight stems from careful pre-training of core components, namely, those responsible for text-to-image alignment {\it vs.} high-resolution rendering. We first demonstrate the benefits of scaling a {\it Shallow UNet}, with no down(up)-sampling enc(dec)oder. Scaling its deep core layers is shown to improve alignment, object structure, and composition. Building on this core model, we propose a greedy algorithm that grows the architecture into high-resolution end-to-end models, while preserving the integrity of the pre-trained representation, stabilizing training, and reducing the need for large high-resolution datasets. This enables a single stage model capable of generating high-resolution images without the need of a super-resolution cascade. Our key results rely on public datasets and show that we are able to train non-cascaded models up to 8B parameters with no further regularization schemes. Vermeer, our full pipeline model trained with internal datasets to produce 1024x1024 images, without cascades, is preferred by 44.0% vs. 21.4% human evaluators over SDXL.

The remarkable success of large language pretraining and the discovery of scaling laws signify a paradigm shift in machine learning. Notably, the primary objective has evolved from minimizing generalization error to reducing approximation error, and the most effective strategy has transitioned from regularization (in a broad sense) to scaling up models. This raises a critical question: Do the established principles that proved successful in the generalization-centric era remain valid in this new era of scaling? This paper examines several influential regularization-based principles that may no longer hold true in the scaling-centric, large language model (LLM) era. These principles include explicit L2 regularization and implicit regularization through small batch sizes and large learning rates. Additionally, we identify a new phenomenon termed ``scaling law crossover,'' where two scaling curves intersect at a certain scale, implying that methods effective at smaller scales may not generalize to larger ones. Together, these observations highlight two fundamental questions within this new paradigm: bullet Guiding Principles for Scaling: If regularization is no longer the primary guiding principle for model design, what new principles are emerging to guide scaling? bullet Model Comparison at Scale: How to reliably and effectively compare models at the scale where only a single experiment is feasible?

A ChatGPT-like system for drug compounds could be a game-changer in pharmaceutical research, accelerating drug discovery, enhancing our understanding of structure-activity relationships, guiding lead optimization, aiding drug repurposing, reducing the failure rate, and streamlining clinical trials. In this work, we make an initial attempt towards enabling ChatGPT-like capabilities on drug molecule graphs, by developing a prototype system DrugChat. DrugChat works in a similar way as ChatGPT. Users upload a compound molecule graph and ask various questions about this compound. DrugChat will answer these questions in a multi-turn, interactive manner. The DrugChat system consists of a graph neural network (GNN), a large language model (LLM), and an adaptor. The GNN takes a compound molecule graph as input and learns a representation for this graph. The adaptor transforms the graph representation produced by the GNN into another representation that is acceptable to the LLM. The LLM takes the compound representation transformed by the adaptor and users' questions about this compound as inputs and generates answers. All these components are trained end-to-end. To train DrugChat, we collected instruction tuning datasets which contain 10,834 drug compounds and 143,517 question-answer pairs. The code and data is available at https://github.com/UCSD-AI4H/drugchat

Large language models with a huge number of parameters, when trained on near internet-sized number of tokens, have been empirically shown to obey neural scaling laws: specifically, their performance behaves predictably as a power law in either parameters or dataset size until bottlenecked by the other resource. To understand this better, we first identify the necessary properties allowing such scaling laws to arise and then propose a statistical model -- a joint generative data model and random feature model -- that captures this neural scaling phenomenology. By solving this model in the dual limit of large training set size and large number of parameters, we gain insight into (i) the statistical structure of datasets and tasks that lead to scaling laws, (ii) the way nonlinear feature maps, such as those provided by neural networks, enable scaling laws when trained on these datasets, (iii) the optimality of the equiparameterization scaling of training sets and parameters, and (iv) whether such scaling laws can break down and how they behave when they do. Key findings are the manner in which the power laws that occur in the statistics of natural datasets are extended by nonlinear random feature maps and then translated into power-law scalings of the test loss and how the finite extent of the data's spectral power law causes the model's performance to plateau.

Neural scaling laws define a predictable relationship between a model's parameter count and its performance after training in the form of a power law. However, most research to date has not explicitly investigated whether scaling laws can be used to accelerate model development. In this work, we perform such an empirical investigation across a wide range of language understanding tasks, starting from models with as few as 10K parameters, and evaluate downstream performance across 9 language understanding tasks. We find that scaling laws emerge at finetuning time in some NLP tasks, and that they can also be exploited for debugging convergence when training large models. Moreover, for tasks where scaling laws exist, they can be used to predict the performance of larger models, which enables effective model selection. However, revealing scaling laws requires careful hyperparameter tuning and multiple runs for the purpose of uncertainty estimation, which incurs additional overhead, partially offsetting the computational benefits.

Earth Observation (EO) data are increasingly used in policy analysis by enabling granular estimation of treatment effects. However, a challenge in EO-based causal inference lies in balancing the trade-off between capturing fine-grained individual heterogeneity and broader contextual information. This paper introduces Multi-scale Concatenation, a family of composable procedures that transform arbitrary single-scale CATE estimation algorithms into multi-scale algorithms. We benchmark the performance of Multi-scale Concatenation on a CATE estimation pipeline combining Vision Transformer (ViT) models fine-tuned on satellite images to encode images of different scales with Causal Forests to obtain the final CATE estimate. We first perform simulation studies, showing how a multi-scale approach captures multi-level dynamics that single-scale ViT models fail to capture. We then apply the multi-scale method to two randomized controlled trials (RCTs) conducted in Peru and Uganda using Landsat satellite imagery. In the RCT analysis, the Rank Average Treatment Effect Ratio (RATE Ratio) measure is employed to assess performance without ground truth individual treatment effects. Results indicate that Multi-scale Concatenation improves the performance of deep learning models in EO-based CATE estimation without the complexity of designing new multi-scale architectures for a specific use case.

The Earth's atmosphere is an aerosol, it contains suspended particles. When air flows over an obstacle such as an aircraft wing or tree branch, these particles may not follow the same paths as the air flowing around the obstacle. Instead the particles in the air may deviate from the path of the air and so collide with the surface of the obstacle. It is known that particle inertia can drive this deposition, and that there is a critical value of this inertia, below which no point particles deposit. Particle inertia is measured by the Stokes number, St. We show that near the critical value of the Stokes number, St_c, the amount of deposition has the unusual scaling law of exp(-1/(St-St_c)^{1/2}). The scaling is controlled by the stagnation point of the flow. This scaling is determined by the time for the particle to reach the surface of the cylinder varying as 1/(St-St_c)^{1/2}, together with the distance away from the stagnation point (perpendicular to the flow direction) increasing exponentially with time. The scaling law applies to inviscid flow, a model for flow at high Reynolds numbers. The unusual scaling means that the amount of particles deposited increases only very slowly above the critical Stokes number. This has consequences for applications ranging from rime formation and fog harvesting to pollination.

Vision-language models (VLMs) are trained for thousands of GPU hours on carefully curated web datasets. In recent times, data curation has gained prominence with several works developing strategies to retain 'high-quality' subsets of 'raw' scraped data. For instance, the LAION public dataset retained only 10% of the total crawled data. However, these strategies are typically developed agnostic of the available compute for training. In this paper, we first demonstrate that making filtering decisions independent of training compute is often suboptimal: the limited high-quality data rapidly loses its utility when repeated, eventually requiring the inclusion of 'unseen' but 'lower-quality' data. To address this quality-quantity tradeoff (QQT), we introduce neural scaling laws that account for the non-homogeneous nature of web data, an angle ignored in existing literature. Our scaling laws (i) characterize the differing 'utility' of various quality subsets of web data; (ii) account for how utility diminishes for a data point at its 'nth' repetition; and (iii) formulate the mutual interaction of various data pools when combined, enabling the estimation of model performance on a combination of multiple data pools without ever jointly training on them. Our key message is that data curation cannot be agnostic of the total compute that a model will be trained for. Our scaling laws allow us to curate the best possible pool for achieving top performance on Datacomp at various compute budgets, carving out a pareto-frontier for data curation. Code is available at https://github.com/locuslab/scaling_laws_data_filtering.

The scaling hypothesis motivates the expansion of models past trillions of parameters as a path towards better performance. Recent significant developments, such as GPT-3, have been driven by this conjecture. However, as models scale-up, training them efficiently with backpropagation becomes difficult. Because model, pipeline, and data parallelism distribute parameters and gradients over compute nodes, communication is challenging to orchestrate: this is a bottleneck to further scaling. In this work, we argue that alternative training methods can mitigate these issues, and can inform the design of extreme-scale training hardware. Indeed, using a synaptically asymmetric method with a parallelizable backward pass, such as Direct Feedback Alignement, communication needs are drastically reduced. We present a photonic accelerator for Direct Feedback Alignment, able to compute random projections with trillions of parameters. We demonstrate our system on benchmark tasks, using both fully-connected and graph convolutional networks. Our hardware is the first architecture-agnostic photonic co-processor for training neural networks. This is a significant step towards building scalable hardware, able to go beyond backpropagation, and opening new avenues for deep learning.

We introduce phi-3-mini, a 3.8 billion parameter language model trained on 3.3 trillion tokens, whose overall performance, as measured by both academic benchmarks and internal testing, rivals that of models such as Mixtral 8x7B and GPT-3.5 (e.g., phi-3-mini achieves 69% on MMLU and 8.38 on MT-bench), despite being small enough to be deployed on a phone. The innovation lies entirely in our dataset for training, a scaled-up version of the one used for phi-2, composed of heavily filtered web data and synthetic data. The model is also further aligned for robustness, safety, and chat format. We also provide some initial parameter-scaling results with a 7B and 14B models trained for 4.8T tokens, called phi-3-small and phi-3-medium, both significantly more capable than phi-3-mini (e.g., respectively 75% and 78% on MMLU, and 8.7 and 8.9 on MT-bench).

Scaling law principles indicate a power-law correlation between loss and variables such as model size, dataset size, and computational resources utilized during training. These principles play a vital role in optimizing various aspects of model pre-training, ultimately contributing to the success of large language models such as GPT-4, Llama and Gemini. However, the original scaling law paper by OpenAI did not disclose the complete details necessary to derive the precise scaling law formulas, and their conclusions are only based on models containing up to 1.5 billion parameters. Though some subsequent works attempt to unveil these details and scale to larger models, they often neglect the training dependency of important factors such as the learning rate, context length and batch size, leading to their failure to establish a reliable formula for predicting the test loss trajectory. In this technical report, we confirm that the scaling law formulations proposed in the original OpenAI paper remain valid when scaling the model size up to 33 billion, but the constant coefficients in these formulas vary significantly with the experiment setup. We meticulously identify influential factors and provide transparent, step-by-step instructions to estimate all constant terms in scaling-law formulas by training on models with only 1M~60M parameters. Using these estimated formulas, we showcase the capability to accurately predict various attributes for models with up to 33B parameters before their training, including (1) the minimum possible test loss; (2) the minimum required training steps and processed tokens to achieve a specific loss; (3) the critical batch size with an optimal time/computation trade-off at any loss value; and (4) the complete test loss trajectory with arbitrary batch size.

The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Surprisingly, we find that model performance can strongly depend on the benchmark domain. We believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to designing molecules that solve existing problems in both academia and industry alike.

While large language models (LLMs) often adopt finetuning to unlock their capabilities for downstream applications, our understanding on the inductive biases (especially the scaling properties) of different finetuning methods is still limited. To fill this gap, we conduct systematic experiments studying whether and how different scaling factors, including LLM model size, pretraining data size, new finetuning parameter size and finetuning data size, affect the finetuning performance. We consider two types of finetuning -- full-model tuning (FMT) and parameter efficient tuning (PET, including prompt tuning and LoRA), and explore their scaling behaviors in the data-limited regime where the LLM model size substantially outweighs the finetuning data size. Based on two sets of pretrained bilingual LLMs from 1B to 16B and experiments on bilingual machine translation and multilingual summarization benchmarks, we find that 1) LLM finetuning follows a powerbased multiplicative joint scaling law between finetuning data size and each other scaling factor; 2) LLM finetuning benefits more from LLM model scaling than pretraining data scaling, and PET parameter scaling is generally ineffective; and 3) the optimal finetuning method is highly task- and finetuning data-dependent. We hope our findings could shed light on understanding, selecting and developing LLM finetuning methods.

Great successes have been achieved using deep learning techniques for image super-resolution (SR) with fixed scales. To increase its real world applicability, numerous models have also been proposed to restore SR images with arbitrary scale factors, including asymmetric ones where images are resized to different scales along horizontal and vertical directions. Though most models are only optimized for the unidirectional upscaling task while assuming a predefined downscaling kernel for low-resolution (LR) inputs, recent models based on Invertible Neural Networks (INN) are able to increase upscaling accuracy significantly by optimizing the downscaling and upscaling cycle jointly. However, limited by the INN architecture, it is constrained to fixed integer scale factors and requires one model for each scale. Without increasing model complexity, a simple and effective invertible arbitrary rescaling network (IARN) is proposed to achieve arbitrary image rescaling by training only one model in this work. Using innovative components like position-aware scale encoding and preemptive channel splitting, the network is optimized to convert the non-invertible rescaling cycle to an effectively invertible process. It is shown to achieve a state-of-the-art (SOTA) performance in bidirectional arbitrary rescaling without compromising perceptual quality in LR outputs. It is also demonstrated to perform well on tests with asymmetric scales using the same network architecture.

There have been a lot of interest in the scaling properties of Transformer models. However, not much has been done on the front of investigating the effect of scaling properties of different inductive biases and model architectures. Do model architectures scale differently? If so, how does inductive bias affect scaling behaviour? How does this influence upstream (pretraining) and downstream (transfer)? This paper conducts a systematic study of scaling behaviour of ten diverse model architectures such as Transformers, Switch Transformers, Universal Transformers, Dynamic convolutions, Performers, and recently proposed MLP-Mixers. Via extensive experiments, we show that (1) architecture is an indeed an important consideration when performing scaling and (2) the best performing model can fluctuate at different scales. We believe that the findings outlined in this work has significant implications to how model architectures are currently evaluated in the community.

In the realm of large language models (LLMs), enhancing instruction-following capability often involves curating expansive training data. This is achieved through two primary schemes: i) Scaling-Inputs: Amplifying (input, output) pairs per task instruction, aiming for better instruction adherence. ii) Scaling Input-Free Tasks: Enlarging tasks, each composed of an (instruction, output) pair (without requiring a separate input anymore). However, LLMs under Scaling-Inputs tend to be overly sensitive to inputs, leading to misinterpretation or non-compliance with instructions. Conversely, Scaling Input-Free Tasks demands a substantial number of tasks but is less effective in instruction following when dealing with instances in Scaling-Inputs. This work introduces MUFFIN, a new scheme of instruction-following dataset curation. Specifically, we automatically Scale Tasks per Input by diversifying these tasks with various input facets. Experimental results across four zero-shot benchmarks, spanning both Scaling-Inputs and Scaling Input-Free Tasks schemes, reveal that LLMs, at various scales, trained on MUFFIN generally demonstrate superior instruction-following capabilities compared to those trained on the two aforementioned schemes.

Weight oscillation is an undesirable side effect of quantization-aware training, in which quantized weights frequently jump between two quantized levels, resulting in training instability and a sub-optimal final model. We discover that the learnable scaling factor, a widely-used de facto setting in quantization aggravates weight oscillation. In this study, we investigate the connection between the learnable scaling factor and quantized weight oscillation and use ViT as a case driver to illustrate the findings and remedies. In addition, we also found that the interdependence between quantized weights in query and key of a self-attention layer makes ViT vulnerable to oscillation. We, therefore, propose three techniques accordingly: statistical weight quantization (rm StatsQ) to improve quantization robustness compared to the prevalent learnable-scale-based method; confidence-guided annealing (rm CGA) that freezes the weights with high confidence and calms the oscillating weights; and query-key reparameterization (rm QKR) to resolve the query-key intertwined oscillation and mitigate the resulting gradient misestimation. Extensive experiments demonstrate that these proposed techniques successfully abate weight oscillation and consistently achieve substantial accuracy improvement on ImageNet. Specifically, our 2-bit DeiT-T/DeiT-S algorithms outperform the previous state-of-the-art by 9.8% and 7.7%, respectively. Code and models are available at: https://github.com/nbasyl/OFQ.

Partial correlations quantify linear association between two variables adjusting for the influence of the remaining variables. They form the backbone for graphical models and are readily obtained from the inverse of the covariance matrix. For compositional data, the covariance structure is specified from log ratios of variables, so unless we try to "open" the data via a normalization, this implies changes in the definition and interpretation of partial correlations. In the present work, we elucidate how results derived by Aitchison (1986) lead to a natural definition of partial correlation that has a number of advantages over current measures of association. For this, we show that the residuals of log-ratios between a variable with a reference, when adjusting for all remaining variables including the reference, are reference-independent. Since the reference itself can be controlled for, correlations between residuals are defined for the variables directly without the necessity to recur to ratios except when specifying which variables are partialled out. Thus, perhaps surprisingly, partial correlations do not have the problems commonly found with measures of pairwise association on compositional data. They are well-defined between two variables, are properly scaled, and allow for negative association. By design, they are subcompositionally incoherent, but they share this property with conventional partial correlations (where results change when adjusting for the influence of fewer variables). We discuss the equivalence with normalization-based approaches whenever the normalizing variables are controlled for. We also discuss the partial variances and correlations we obtain from a previously studied data set of Roman glass cups.

We consider the solvable neural scaling model with three parameters: data complexity, target complexity, and model-parameter-count. We use this neural scaling model to derive new predictions about the compute-limited, infinite-data scaling law regime. To train the neural scaling model, we run one-pass stochastic gradient descent on a mean-squared loss. We derive a representation of the loss curves which holds over all iteration counts and improves in accuracy as the model parameter count grows. We then analyze the compute-optimal model-parameter-count, and identify 4 phases (+3 subphases) in the data-complexity/target-complexity phase-plane. The phase boundaries are determined by the relative importance of model capacity, optimizer noise, and embedding of the features. We furthermore derive, with mathematical proof and extensive numerical evidence, the scaling-law exponents in all of these phases, in particular computing the optimal model-parameter-count as a function of floating point operation budget.

Recent neural network-based language models have benefited greatly from scaling up the size of training datasets and the number of parameters in the models themselves. Scaling can be complicated due to various factors including the need to distribute computation on supercomputer clusters (e.g., TPUs), prevent bottlenecks when infeeding data, and ensure reproducible results. In this work, we present two software libraries that ease these issues: t5x simplifies the process of building and training large language models at scale while maintaining ease of use, and seqio provides a task-based API for simple creation of fast and reproducible training data and evaluation pipelines. These open-source libraries have been used to train models with hundreds of billions of parameters on datasets with multiple terabytes of training data. Along with the libraries, we release configurations and instructions for T5-like encoder-decoder models as well as GPT-like decoder-only architectures. t5x and seqio are open source and available at https://github.com/google-research/t5x and https://github.com/google/seqio, respectively.

Traditionally, data selection has been studied in settings where all samples from prospective sources are fully revealed to a machine learning developer. However, in practical data exchange scenarios, data providers often reveal only a limited subset of samples before an acquisition decision is made. Recently, there have been efforts to fit scaling laws that predict model performance at any size and data source composition using the limited available samples. However, these scaling functions are black-box, computationally expensive to fit, highly susceptible to overfitting, or/and difficult to optimize for data selection. This paper proposes a framework called <projektor>, which predicts model performance and supports data selection decisions based on partial samples of prospective data sources. Our approach distinguishes itself from existing work by introducing a novel *two-stage* performance inference process. In the first stage, we leverage the Optimal Transport distance to predict the model's performance for any data mixture ratio within the range of disclosed data sizes. In the second stage, we extrapolate the performance to larger undisclosed data sizes based on a novel parameter-free mapping technique inspired by neural scaling laws. We further derive an efficient gradient-based method to select data sources based on the projected model performance. Evaluation over a diverse range of applications demonstrates that <projektor> significantly improves existing performance scaling approaches in terms of both the accuracy of performance inference and the computation costs associated with constructing the performance predictor. Also, <projektor> outperforms by a wide margin in data selection effectiveness compared to a range of other off-the-shelf solutions.

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.

FP8 formats are gaining popularity to boost the computational efficiency for training and inference of large deep learning models. Their main challenge is that a careful choice of scaling is needed to prevent degradation due to the reduced dynamic range compared to higher-precision formats. Although there exists ample literature about selecting such scalings for INT formats, this critical aspect has yet to be addressed for FP8. This paper presents a methodology to select the scalings for FP8 linear layers, based on dynamically updating per-tensor scales for the weights, gradients and activations. We apply this methodology to train and validate large language models of the type of GPT and Llama 2 using FP8, for model sizes ranging from 111M to 70B. To facilitate the understanding of the FP8 dynamics, our results are accompanied by plots of the per-tensor scale distribution for weights, activations and gradients during both training and inference.

Scaling data and compute is critical to the success of machine learning. However, scaling demands predictability: we want methods to not only perform well with more compute or data, but also have their performance be predictable from small-scale runs, without running the large-scale experiment. In this paper, we show that value-based off-policy RL methods are predictable despite community lore regarding their pathological behavior. First, we show that data and compute requirements to attain a given performance level lie on a Pareto frontier, controlled by the updates-to-data (UTD) ratio. By estimating this frontier, we can predict this data requirement when given more compute, and this compute requirement when given more data. Second, we determine the optimal allocation of a total resource budget across data and compute for a given performance and use it to determine hyperparameters that maximize performance for a given budget. Third, this scaling behavior is enabled by first estimating predictable relationships between hyperparameters, which is used to manage effects of overfitting and plasticity loss unique to RL. We validate our approach using three algorithms: SAC, BRO, and PQL on DeepMind Control, OpenAI gym, and IsaacGym, when extrapolating to higher levels of data, compute, budget, or performance.

We identify empirical scaling laws for the cross-entropy loss in four domains: generative image modeling, video modeling, multimodal imageleftrightarrowtext models, and mathematical problem solving. In all cases autoregressive Transformers smoothly improve in performance as model size and compute budgets increase, following a power-law plus constant scaling law. The optimal model size also depends on the compute budget through a power-law, with exponents that are nearly universal across all data domains. The cross-entropy loss has an information theoretic interpretation as S(True) + D_{KL}(True||Model), and the empirical scaling laws suggest a prediction for both the true data distribution's entropy and the KL divergence between the true and model distributions. With this interpretation, billion-parameter Transformers are nearly perfect models of the YFCC100M image distribution downsampled to an 8times 8 resolution, and we can forecast the model size needed to achieve any given reducible loss (ie D_{KL}) in nats/image for other resolutions. We find a number of additional scaling laws in specific domains: (a) we identify a scaling relation for the mutual information between captions and images in multimodal models, and show how to answer the question "Is a picture worth a thousand words?"; (b) in the case of mathematical problem solving, we identify scaling laws for model performance when extrapolating beyond the training distribution; (c) we finetune generative image models for ImageNet classification and find smooth scaling of the classification loss and error rate, even as the generative loss levels off. Taken together, these results strengthen the case that scaling laws have important implications for neural network performance, including on downstream tasks.

We find that the cross-entropy loss curves of neural language models empirically adhere to a scaling law with learning rate (LR) annealing over training steps (s): $L(s) = L_0 + Acdot S_1^{-alpha} - Ccdot S_2 Where S_1 is forward area and S_2$ is learning rate annealing area. This formulation takes into account two factors: (1) The forward scaling defined as typical scaling law, and (2) the additional loss drop brought by LR annealing. Therefore, this formulation can describe the full loss curve at each step, rather than the single loss point at the end of training. Applying the scaling law with LR annealing and fitting only one or two training curves, we can accurately predict the loss of language model training at any given step and across any learning rate scheduler (LRS). Furthermore, this equation accurately describes the dynamics during training process, and provides a theoretical verification and explanation for numerous experimental findings of previous studies, particularly those focusing on LR schedule and LR annealing. The resulting insights, also serve as a guide for researchers to select critical LRS in advance by prediction using our equation. Most significantly, since all the points in a full training curve follow the equation, we can achieve accurate loss prediction at any given step across any learning rate scheduler, while expending less than 1\% of the computational cost required by the chinchilla scaling law to fit language modeling loss. This approach extremely democratizes scaling law fitting and predicting in developing large language models.

Predictable behavior from scaling advanced AI systems is an extremely desirable property. Although a well-established literature exists on how pretraining performance scales, the literature on how particular downstream capabilities scale is significantly muddier. In this work, we take a step back and ask: why has predicting specific downstream capabilities with scale remained elusive? While many factors are certainly responsible, we identify a new factor that makes modeling scaling behavior on widely used multiple-choice question-answering benchmarks challenging. Using five model families and twelve well-established multiple-choice benchmarks, we show that downstream performance is computed from negative log likelihoods via a sequence of transformations that progressively degrade the statistical relationship between performance and scale. We then reveal the mechanism causing this degradation: downstream metrics require comparing the correct choice against a small number of specific incorrect choices, meaning accurately predicting downstream capabilities requires predicting not just how probability mass concentrates on the correct choice with scale, but also how probability mass fluctuates on specific incorrect choices with scale. We empirically study how probability mass on the correct choice co-varies with probability mass on incorrect choices with increasing compute, suggesting that scaling laws for incorrect choices might be achievable. Our work also explains why pretraining scaling laws are commonly regarded as more predictable than downstream capabilities and contributes towards establishing scaling-predictable evaluations of frontier AI models.

Molecular relational learning, whose goal is to learn the interaction behavior between molecular pairs, got a surge of interest in molecular sciences due to its wide range of applications. Recently, graph neural networks have recently shown great success in molecular relational learning by modeling a molecule as a graph structure, and considering atom-level interactions between two molecules. Despite their success, existing molecular relational learning methods tend to overlook the nature of chemistry, i.e., a chemical compound is composed of multiple substructures such as functional groups that cause distinctive chemical reactions. In this work, we propose a novel relational learning framework, called CGIB, that predicts the interaction behavior between a pair of graphs by detecting core subgraphs therein. The main idea is, given a pair of graphs, to find a subgraph from a graph that contains the minimal sufficient information regarding the task at hand conditioned on the paired graph based on the principle of conditional graph information bottleneck. We argue that our proposed method mimics the nature of chemical reactions, i.e., the core substructure of a molecule varies depending on which other molecule it interacts with. Extensive experiments on various tasks with real-world datasets demonstrate the superiority of CGIB over state-of-the-art baselines. Our code is available at https://github.com/Namkyeong/CGIB.

Motivation: The development of novel compounds targeting proteins of interest is one of the most important tasks in the pharmaceutical industry. Deep generative models have been applied to targeted molecular design and have shown promising results. Recently, target-specific molecule generation has been viewed as a translation between the protein language and the chemical language. However, such a model is limited by the availability of interacting protein-ligand pairs. On the other hand, large amounts of unlabeled protein sequences and chemical compounds are available and have been used to train language models that learn useful representations. In this study, we propose exploiting pretrained biochemical language models to initialize (i.e. warm start) targeted molecule generation models. We investigate two warm start strategies: (i) a one-stage strategy where the initialized model is trained on targeted molecule generation (ii) a two-stage strategy containing a pre-finetuning on molecular generation followed by target specific training. We also compare two decoding strategies to generate compounds: beam search and sampling. Results: The results show that the warm-started models perform better than a baseline model trained from scratch. The two proposed warm-start strategies achieve similar results to each other with respect to widely used metrics from benchmarks. However, docking evaluation of the generated compounds for a number of novel proteins suggests that the one-stage strategy generalizes better than the two-stage strategy. Additionally, we observe that beam search outperforms sampling in both docking evaluation and benchmark metrics for assessing compound quality. Availability and implementation: The source code is available at https://github.com/boun-tabi/biochemical-lms-for-drug-design and the materials are archived in Zenodo at https://doi.org/10.5281/zenodo.6832145

Scaling up neural networks has led to remarkable performance across a wide range of tasks. Moreover, performance often follows reliable scaling laws as a function of training set size, model size, and compute, which offers valuable guidance as large-scale experiments are becoming increasingly expensive. However, previous work on scaling laws has primarily used private data \& models or focused on uni-modal language or vision learning. To address these limitations, we investigate scaling laws for contrastive language-image pre-training (CLIP) with the public LAION dataset and the open-source OpenCLIP repository. Our large-scale experiments involve models trained on up to two billion image-text pairs and identify power law scaling for multiple downstream tasks including zero-shot classification, retrieval, linear probing, and end-to-end fine-tuning. We find that the training distribution plays a key role in scaling laws as the OpenAI and OpenCLIP models exhibit different scaling behavior despite identical model architectures and similar training recipes. We open-source our evaluation workflow and all models, including the largest public CLIP models, to ensure reproducibility and make scaling laws research more accessible. Source code and instructions to reproduce this study will be available at https://github.com/LAION-AI/scaling-laws-openclip

Confidence calibration -- the problem of predicting probability estimates representative of the true correctness likelihood -- is important for classification models in many applications. We discover that modern neural networks, unlike those from a decade ago, are poorly calibrated. Through extensive experiments, we observe that depth, width, weight decay, and Batch Normalization are important factors influencing calibration. We evaluate the performance of various post-processing calibration methods on state-of-the-art architectures with image and document classification datasets. Our analysis and experiments not only offer insights into neural network learning, but also provide a simple and straightforward recipe for practical settings: on most datasets, temperature scaling -- a single-parameter variant of Platt Scaling -- is surprisingly effective at calibrating predictions.

Training state-of-the-art neural networks requires a high cost in terms of compute and time. Model scale is recognized to be a critical factor to achieve and improve the state-of-the-art. Increasing the scale of a neural network normally requires restarting from scratch by randomly initializing all the parameters of the model, as this implies a change of architecture's parameters that does not allow for a straightforward transfer of knowledge from smaller size models. In this work, we propose six composable transformations to incrementally increase the size of transformer-based neural networks while preserving functionality, allowing to expand the capacity of the model as needed. We provide proof of exact function preservation under minimal initialization constraints for each transformation. The proposed methods may enable efficient training pipelines for larger and more powerful models by progressively expanding the architecture throughout training.

Alternatives to backpropagation have long been studied to better understand how biological brains may learn. Recently, they have also garnered interest as a way to train neural networks more efficiently. By relaxing constraints inherent to backpropagation (e.g., symmetric feedforward and feedback weights, sequential updates), these methods enable promising prospects, such as local learning. However, the tradeoffs between different methods in terms of final task performance, convergence speed, and ultimately compute and data requirements are rarely outlined. In this work, we use scaling laws to study the ability of Direct Feedback Alignment~(DFA) to train causal decoder-only Transformers efficiently. Scaling laws provide an overview of the tradeoffs implied by a modeling decision, up to extrapolating how it might transfer to increasingly large models. We find that DFA fails to offer more efficient scaling than backpropagation: there is never a regime for which the degradation in loss incurred by using DFA is worth the potential reduction in compute budget. Our finding comes at variance with previous beliefs in the alternative training methods community, and highlights the need for holistic empirical approaches to better understand modeling decisions.

The ever-growing ecosystem of LLMs has posed a challenge in selecting the most appropriate pre-trained model to fine-tune amidst a sea of options. Given constrained resources, fine-tuning all models and making selections afterward is unrealistic. In this work, we formulate this resource-constrained selection task into predicting fine-tuning performance and illustrate its natural connection with scaling laws. Unlike pre-training, We find that the fine-tuning scaling curve includes not just the well-known "power phase" but also the previously unobserved "pre-power phase". We also explain why existing scaling laws fail to capture this phase transition phenomenon both theoretically and empirically. To address this, we introduce the concept of "pre-learned data size" into our rectified scaling law, which overcomes theoretical limitations and fits experimental results much better. By leveraging our law, we propose a novel LLM selection algorithm that selects the near-optimal model with hundreds of times less resource consumption, while other methods may provide negatively correlated selection.

Temperature scaling is a popular technique for tuning the sharpness of a model distribution. It is used extensively for sampling likely generations and calibrating model uncertainty, and even features as a controllable parameter to many large language models in deployment. However, autoregressive models rely on myopic temperature scaling that greedily optimizes the next token. To address this, we propose Long Horizon Temperature Scaling (LHTS), a novel approach for sampling from temperature-scaled joint distributions. LHTS is compatible with all likelihood-based models, and optimizes for the long-horizon likelihood of samples. We derive a temperature-dependent LHTS objective, and show that fine-tuning a model on a range of temperatures produces a single model capable of generation with a controllable long-horizon temperature parameter. We experiment with LHTS on image diffusion models and character/language autoregressive models, demonstrating advantages over myopic temperature scaling in likelihood and sample quality, and showing improvements in accuracy on a multiple choice analogy task by 10%.

Climbing grades are used to classify a climbing route based on its perceived difficulty, and have come to play a central role in the sport of rock climbing. Recently, the first statistically rigorous method for estimating climbing grades from whole-history ascent data was described, based on the dynamic Bradley-Terry model for games between players of time-varying ability. In this paper, we implement inference under the whole-history rating model using Markov chain Monte Carlo and apply the method to a curated data set made up of climbers who climb regularly. We use these data to get an estimate of the model's fundamental scale parameter m, which defines the proportional increase in difficulty associated with an increment of grade. We show that the data conform to assumptions that the climbing grade scale is a logarithmic scale of difficulty, like decibels or stellar magnitude. We estimate that an increment in Ewbank, French and UIAA climbing grade systems corresponds to 2.1, 2.09 and 2.13 times increase in difficulty respectively, assuming a logistic model of probability of success as a function of grade. Whereas we find that the Vermin scale for bouldering (V-grade scale) corresponds to a 3.17 increase in difficulty per grade increment. In addition, we highlight potential connections between the logarithmic properties of climbing grade scales and the psychophysical laws of Weber and Fechner.

Recent work has identified simple empirical scaling laws for language models, linking compute budget, dataset size, model size, and autoregressive modeling loss. The validity of these simple power laws across orders of magnitude in model scale provides compelling evidence that larger models are also more capable models. However, scaling up models under the constraints of hardware and infrastructure is no easy feat, and rapidly becomes a hard and expensive engineering problem. We investigate ways to tentatively cheat scaling laws, and train larger models for cheaper. We emulate an increase in effective parameters, using efficient approximations: either by doping the models with frozen random parameters, or by using fast structured transforms in place of dense linear layers. We find that the scaling relationship between test loss and compute depends only on the actual number of trainable parameters; scaling laws cannot be deceived by spurious parameters.

This paper introduces M^{3}-20M, a large-scale Multi-Modal Molecular dataset that contains over 20 million molecules. Designed to support AI-driven drug design and discovery, M^{3}-20M is 71 times more in the number of molecules than the largest existing dataset, providing an unprecedented scale that can highly benefit training or fine-tuning large (language) models with superior performance for drug design and discovery. This dataset integrates one-dimensional SMILES, two-dimensional molecular graphs, three-dimensional molecular structures, physicochemical properties, and textual descriptions collected through web crawling and generated by using GPT-3.5, offering a comprehensive view of each molecule. To demonstrate the power of M^{3}-20M in drug design and discovery, we conduct extensive experiments on two key tasks: molecule generation and molecular property prediction, using large language models including GLM4, GPT-3.5, and GPT-4. Our experimental results show that M^{3}-20M can significantly boost model performance in both tasks. Specifically, it enables the models to generate more diverse and valid molecular structures and achieve higher property prediction accuracy than the existing single-modal datasets, which validates the value and potential of M^{3}-20M in supporting AI-driven drug design and discovery. The dataset is available at https://github.com/bz99bz/M-3.

Scaling laws are typically fit using a family of models with a narrow range of frozen hyper-parameter choices. In this work we study scaling laws using a wide range of architecture and hyper-parameter choices, and highlight their impact on resulting prescriptions. As a primary artifact of our research, we release the Gemstones: the most comprehensive open-source scaling law dataset to date, consisting of over 4000 checkpoints from transformers with up to 2 billion parameters; these models have been trained with different learning rates, cooldown schedules, and architectural shapes. Our checkpoints enable more complex studies of scaling, such as a law that predicts language modeling performance as a function of model width and depth. By examining the various facets of our model suite, we find that the prescriptions of scaling laws can be highly sensitive to the experimental design process and the specific model checkpoints used during fitting. Code: https://github.com/mcleish7/gemstone-scaling-laws

Neural scaling laws (NSL) refer to the phenomenon where model performance improves with scale. Sharma & Kaplan analyzed NSL using approximation theory and predict that MSE losses decay as N^{-alpha}, alpha=4/d, where N is the number of model parameters, and d is the intrinsic input dimension. Although their theory works well for some cases (e.g., ReLU networks), we surprisingly find that a simple 1D problem y=x^2 manifests a different scaling law (alpha=1) from their predictions (alpha=4). We opened the neural networks and found that the new scaling law originates from lottery ticket ensembling: a wider network on average has more "lottery tickets", which are ensembled to reduce the variance of outputs. We support the ensembling mechanism by mechanistically interpreting single neural networks, as well as studying them statistically. We attribute the N^{-1} scaling law to the "central limit theorem" of lottery tickets. Finally, we discuss its potential implications for large language models and statistical physics-type theories of learning.

The drug development pipeline for a new compound can last 10-20 years and cost over 10 billion. Drug repurposing offers a more time- and cost-effective alternative. Computational approaches based on biomedical knowledge graph representations have recently yielded new drug repurposing hypotheses. In this study, we present a novel, disease-specific hypergraph representation learning technique to derive contextual embeddings of biological pathways of various lengths but that all start at any given drug and all end at the disease of interest. Further, we extend this method to multi-disease hypergraphs. To determine the repurposing potential of each of the 1,522 drugs, we derive drug-specific distributions of cosine similarity values and ultimately consider the median for ranking. Cosine similarity values are computed between (1) all biological pathways starting at the considered drug and ending at the disease of interest and (2) all biological pathways starting at drugs currently prescribed against that disease and ending at the disease of interest. We illustrate our approach with Alzheimer's disease (AD) and two of its risk factors: hypertension (HTN) and type 2 diabetes (T2D). We compare each drug's rank across four hypergraph settings (single- or multi-disease): AD only, AD + HTN, AD + T2D, and AD + HTN + T2D. Notably, our framework led to the identification of two promising drugs whose repurposing potential was significantly higher in hypergraphs combining two diseases: dapagliflozin (antidiabetic; moved up, from top 32% to top 7%, across all considered drugs) and debrisoquine (antihypertensive; moved up, from top 76% to top 23%). Our approach serves as a hypothesis generation tool, to be paired with a validation pipeline relying on laboratory experiments and semi-automated parsing of the biomedical literature.

Model merging aims to combine multiple expert models into a more capable single model, offering benefits such as reduced storage and serving costs, improved generalization, and support for decentralized model development. Despite its promise, previous studies have primarily focused on merging a few small models. This leaves many unanswered questions about the effect of scaling model size and how it interplays with other key factors -- like the base model quality and number of expert models -- , to affect the merged model's performance. This work systematically evaluates the utility of model merging at scale, examining the impact of these different factors. We experiment with merging fully fine-tuned models using 4 popular merging methods -- Averaging, Task~Arithmetic, Dare, and TIES -- across model sizes ranging from 1B-64B parameters and merging up to 8 different expert models. We evaluate the merged models on both held-in tasks, i.e., the expert's training tasks, and zero-shot generalization to unseen held-out tasks. Our experiments provide several new insights about model merging at scale and the interplay between different factors. First, we find that merging is more effective when experts are created from strong base models, i.e., models with good zero-shot performance. Second, larger models facilitate easier merging. Third merging consistently improves generalization capabilities. Notably, when merging 8 large expert models, the merged models often generalize better compared to the multitask trained models. Fourth, we can better merge more expert models when working with larger models. Fifth, different merging methods behave very similarly at larger scales. Overall, our findings shed light on some interesting properties of model merging while also highlighting some limitations. We hope that this study will serve as a reference point on large-scale merging for upcoming research.

The introduction of 8-bit floating-point (FP8) computation units in modern AI accelerators has generated significant interest in FP8-based large language model (LLM) inference. Unlike 16-bit floating-point formats, FP8 in deep learning requires a shared scaling factor. Additionally, while E4M3 and E5M2 are well-defined at the individual value level, their scaling and accumulation methods remain unspecified and vary across hardware and software implementations. As a result, FP8 behaves more like a quantization format than a standard numeric representation. In this work, we provide the first comprehensive analysis of FP8 computation and acceleration on two AI accelerators: the NVIDIA H100 and Intel Gaudi 2. Our findings highlight that the Gaudi 2, by leveraging FP8, achieves higher throughput-to-power efficiency during LLM inference, offering valuable insights into the practical implications of FP8 adoption for datacenter-scale LLM serving.

Scaling laws offer valuable insights into the design of time series foundation models (TSFMs). However, previous research has largely focused on the scaling laws of TSFMs for in-distribution (ID) data, leaving their out-of-distribution (OOD) scaling behavior and the influence of model architectures less explored. In this work, we examine two common TSFM architectures, encoder-only and decoder-only Transformers, and investigate their scaling behavior on both ID and OOD data. These models are trained and evaluated across varying parameter counts, compute budgets, and dataset sizes. Our experiments reveal that the log-likelihood loss of TSFMs exhibits similar scaling behavior in both OOD and ID settings. We further compare the scaling properties across different architectures, incorporating two state-of-the-art TSFMs as case studies, showing that model architecture plays a significant role in scaling. The encoder-only Transformers demonstrate better scalability than the decoder-only Transformers, while the architectural enhancements in the two advanced TSFMs primarily improve ID performance but reduce OOD scalability. While scaling up TSFMs is expected to drive performance breakthroughs, the lack of a comprehensive understanding of TSFM scaling laws has hindered the development of a robust framework to guide model scaling. We fill this gap in this work by synthesizing our findings and providing practical guidelines for designing and scaling larger TSFMs with enhanced model capabilities.

Scaling laws are useful guides for developing language models, but there are still gaps between current scaling studies and how language models are ultimately trained and evaluated. For instance, scaling is usually studied in the compute-optimal training regime (i.e., "Chinchilla optimal" regime); however, in practice, models are often over-trained to reduce inference costs. Moreover, scaling laws mostly predict loss on next-token prediction, but ultimately models are compared based on downstream task performance. In this paper, we address both shortcomings. To do so, we create a testbed of 104 models with 0.011B to 6.9B parameters trained with various numbers of tokens on three data distributions. First, we investigate scaling in the over-trained regime. We fit scaling laws that extrapolate in both the number of model parameters and the ratio of training tokens to parameters. This enables us to predict the validation loss of a 1.4B parameter, 900B token run (i.e., 32times over-trained) and a 6.9B parameter, 138B token runx2014each from experiments that take 300times less compute. Second, we relate the perplexity of a language model to its downstream task performance via a power law. We use this law to predict top-1 error averaged over downstream tasks for the two aforementioned models using experiments that take 20times less compute. Our experiments are available at https://github.com/mlfoundations/scaling.

Neural network scaling has been critical for improving the model quality in many real-world machine learning applications with vast amounts of training data and compute. Although this trend of scaling is affirmed to be a sure-fire approach for better model quality, there are challenges on the path such as the computation cost, ease of programming, and efficient implementation on parallel devices. GShard is a module composed of a set of lightweight annotation APIs and an extension to the XLA compiler. It provides an elegant way to express a wide range of parallel computation patterns with minimal changes to the existing model code. GShard enabled us to scale up multilingual neural machine translation Transformer model with Sparsely-Gated Mixture-of-Experts beyond 600 billion parameters using automatic sharding. We demonstrate that such a giant model can efficiently be trained on 2048 TPU v3 accelerators in 4 days to achieve far superior quality for translation from 100 languages to English compared to the prior art.

Scaling laws provide important insights that can guide the design of large language models (LLMs). Existing work has primarily focused on studying scaling laws for pretraining (upstream) loss. However, in transfer learning settings, in which LLMs are pretrained on an unsupervised dataset and then finetuned on a downstream task, we often also care about the downstream performance. In this work, we study the scaling behavior in a transfer learning setting, where LLMs are finetuned for machine translation tasks. Specifically, we investigate how the choice of the pretraining data and its size affect downstream performance (translation quality) as judged by two metrics: downstream cross-entropy and BLEU score. Our experiments indicate that the size of the finetuning dataset and the distribution alignment between the pretraining and downstream data significantly influence the scaling behavior. With sufficient alignment, both downstream cross-entropy and BLEU score improve monotonically with more pretraining data. In such cases, we show that it is possible to predict the downstream BLEU score with good accuracy using a log-law. However, there are also cases where moderate misalignment causes the BLEU score to fluctuate or get worse with more pretraining, whereas downstream cross-entropy monotonically improves. By analyzing these observations, we provide new practical insights for choosing appropriate pretraining data.

We explore the impact of parameter sparsity on the scaling behavior of Transformers trained on massive datasets (i.e., "foundation models"), in both vision and language domains. In this setting, we identify the first scaling law describing the relationship between weight sparsity, number of non-zero parameters, and amount of training data, which we validate empirically across model and data scales; on ViT/JFT-4B and T5/C4. These results allow us to characterize the "optimal sparsity", the sparsity level which yields the best performance for a given effective model size and training budget. For a fixed number of non-zero parameters, we identify that the optimal sparsity increases with the amount of data used for training. We also extend our study to different sparsity structures (such as the hardware-friendly n:m pattern) and strategies (such as starting from a pretrained dense model). Our findings shed light on the power and limitations of weight sparsity across various parameter and computational settings, offering both theoretical understanding and practical implications for leveraging sparsity towards computational efficiency improvements.

Inspired by the principle of deliberate practice in human learning, we propose Deliberate Practice for Synthetic Data Generation (DP), a novel framework that improves sample efficiency through dynamic synthetic data generation. Prior work has shown that scaling synthetic data is inherently challenging, as naively adding new data leads to diminishing returns. To address this, pruning has been identified as a key mechanism for improving scaling, enabling models to focus on the most informative synthetic samples. Rather than generating a large dataset and pruning it afterward, DP efficiently approximates the direct generation of informative samples. We theoretically show how training on challenging, informative examples improves scaling laws and empirically validate that DP achieves better scaling performance with significantly fewer training samples and iterations. On ImageNet-100, DP generates 3.4x fewer samples and requires six times fewer iterations, while on ImageNet-1k, it generates 8x fewer samples with a 30 percent reduction in iterations, all while achieving superior performance compared to prior work.

We study empirical scaling laws for language model performance on the cross-entropy loss. The loss scales as a power-law with model size, dataset size, and the amount of compute used for training, with some trends spanning more than seven orders of magnitude. Other architectural details such as network width or depth have minimal effects within a wide range. Simple equations govern the dependence of overfitting on model/dataset size and the dependence of training speed on model size. These relationships allow us to determine the optimal allocation of a fixed compute budget. Larger models are significantly more sample-efficient, such that optimally compute-efficient training involves training very large models on a relatively modest amount of data and stopping significantly before convergence.

In recent years, language models have drastically grown in size, and the abilities of these models have been shown to improve with scale. The majority of recent scaling laws studies focused on high-compute high-parameter count settings, leaving the question of when these abilities begin to emerge largely unanswered. In this paper, we investigate whether the effects of pre-training can be observed when the problem size is reduced, modeling a smaller, reduced-vocabulary language. We show the benefits of pre-training with masked language modeling (MLM) objective in models as small as 1.25M parameters, and establish a strong correlation between pre-training perplexity and downstream performance (GLUE benchmark). We examine downscaling effects, extending scaling laws to models as small as ~1M parameters. At this scale, we observe a break of the power law for compute-optimal models and show that the MLM loss does not scale smoothly with compute-cost (FLOPs) below 2.2 times 10^{15} FLOPs. We also find that adding layers does not always benefit downstream performance.

While many capabilities of language models (LMs) improve with increased training budget, the influence of scale on hallucinations is not yet fully understood. Hallucinations come in many forms, and there is no universally accepted definition. We thus focus on studying only those hallucinations where a correct answer appears verbatim in the training set. To fully control the training data content, we construct a knowledge graph (KG)-based dataset, and use it to train a set of increasingly large LMs. We find that for a fixed dataset, larger and longer-trained LMs hallucinate less. However, hallucinating on leq5% of the training data requires an order of magnitude larger model, and thus an order of magnitude more compute, than Hoffmann et al. (2022) reported was optimal. Given this costliness, we study how hallucination detectors depend on scale. While we see detector size improves performance on fixed LM's outputs, we find an inverse relationship between the scale of the LM and the detectability of its hallucinations.

Building generalist models has recently demonstrated remarkable capabilities in diverse scientific domains. Within the realm of molecular learning, several studies have explored unifying diverse tasks across diverse domains. However, negative conflicts and interference between molecules and knowledge from different domain may have a worse impact in threefold. First, conflicting molecular representations can lead to optimization difficulties for the models. Second, mixing and scaling up training data across diverse tasks is inherently challenging. Third, the computational cost of refined pretraining is prohibitively high. To address these limitations, this paper presents Omni-Mol, a scalable and unified LLM-based framework for direct instruction tuning. Omni-Mol builds on three key components to tackles conflicts: (1) a unified encoding mechanism for any task input; (2) an active-learning-driven data selection strategy that significantly reduces dataset size; (3) a novel design of the adaptive gradient stabilization module and anchor-and-reconcile MoE framework that ensures stable convergence. Experimentally, Omni-Mol achieves state-of-the-art performance across 15 molecular tasks, demonstrates the presence of scaling laws in the molecular domain, and is supported by extensive ablation studies and analyses validating the effectiveness of its design. The code and weights of the powerful AI-driven chemistry generalist are open-sourced at: https://anonymous.4open.science/r/Omni-Mol-8EDB.

The interdiffusion coefficients are estimated either following the Wagner's method expressed with respect to the composition (mol or atomic fraction) normalized variable after considering the molar volume variation or the den Broeder's method expressed with respect to the concentration (composition divided by the molar volume) normalized variable. On the other hand, the relations for estimation of the intrinsic diffusion coefficients of components as established by van Loo and integrated diffusion coefficients in a phase with narrow homogeneity range as established by Wagner are currently available with respect to the composition normalized variable only. In this study, we have first derived the relation proposed by den Broeder following the line of treatment proposed by Wagner. Further, the relations for estimation of the intrinsic diffusion coefficients of the components and integrated interdiffusion coefficient are established with respect to the concentration normalized variable, which were not available earlier. The veracity of these methods is examined based on the estimation of data in Ni-Pd, Ni-Al and Cu-Sn systems. Our analysis indicates that both the approaches are logically correct and there is small difference in the estimated data in these systems although a higher difference could be found in other systems. The integrated interdiffusion coefficients with respect to the concentration (or concentration normalized variable) can only be estimated considering the ideal molar volume variation. This might be drawback in certain practical systems.

Recent work has shown that deep reinforcement learning agents have difficulty in effectively using their network parameters. We leverage prior insights into the advantages of sparse training techniques and demonstrate that gradual magnitude pruning enables agents to maximize parameter effectiveness. This results in networks that yield dramatic performance improvements over traditional networks and exhibit a type of "scaling law", using only a small fraction of the full network parameters.

Multi-task learning (MTL) has shown considerable practical benefits, particularly when using pre-trained language models (PLMs). While this is commonly achieved by simultaneously learning n tasks under a joint optimization procedure, recent methods such as AdapterFusion structure the problem into two distinct stages: (i) task learning, where knowledge specific to a task is encapsulated within sets of parameters (\eg adapters), and (ii) transfer, where this already learned knowledge is leveraged for a target task. This separation of concerns provides numerous benefits, such as promoting reusability, and addressing cases involving data privacy and societal concerns; on the flip side, current two-stage MTL methods come with the cost of introducing a substantial number of additional parameters. In this work, we address this issue by leveraging the usefulness of linearly scaling the output representations of source adapters for transfer learning. We introduce ScaLearn, a simple and highly parameter-efficient two-stage MTL method that capitalizes on the knowledge of the source tasks by learning a minimal set of scaling parameters that enable effective knowledge transfer to a target task. Our experiments on three benchmarks (GLUE, SuperGLUE, and HumSet) show that our ScaLearn, in addition to facilitating the benefits of two-stage MTL, consistently outperforms strong baselines with only a small number of transfer parameters - roughly 0.35% of those of AdapterFusion. Remarkably, we observe that ScaLearn maintains its strong abilities even when further reducing parameters through uniform scaling and layer-sharing, achieving similarly competitive results with only 8 transfer parameters for each target task. Our proposed approach thus demonstrates the power of simple scaling as a promise for more efficient task transfer.

Attention layers, as commonly used in transformers, form the backbone of modern deep learning, yet there is no mathematical description of their benefits and deficiencies as compared with other architectures. In this work we establish both positive and negative results on the representation power of attention layers, with a focus on intrinsic complexity parameters such as width, depth, and embedding dimension. On the positive side, we present a sparse averaging task, where recurrent networks and feedforward networks all have complexity scaling polynomially in the input size, whereas transformers scale merely logarithmically in the input size; furthermore, we use the same construction to show the necessity and role of a large embedding dimension in a transformer. On the negative side, we present a triple detection task, where attention layers in turn have complexity scaling linearly in the input size; as this scenario seems rare in practice, we also present natural variants that can be efficiently solved by attention layers. The proof techniques emphasize the value of communication complexity in the analysis of transformers and related models, and the role of sparse averaging as a prototypical attention task, which even finds use in the analysis of triple detection.

Automated model selection is often proposed to users to choose which machine learning model (or method) to apply to a given regression task. In this paper, we show that combining different regression models can yield better results than selecting a single ('best') regression model, and outline an efficient method that obtains optimally weighted convex linear combination from a heterogeneous set of regression models. More specifically, in this paper, a heuristic weight optimization, used in a preceding conference paper, is replaced by an exact optimization algorithm using convex quadratic programming. We prove convexity of the quadratic programming formulation for the straightforward formulation and for a formulation with weighted data points. The novel weight optimization is not only (more) exact but also more efficient. The methods we develop in this paper are implemented and made available via github-open source. They can be executed on commonly available hardware and offer a transparent and easy to interpret interface. The results indicate that the approach outperforms model selection methods on a range of data sets, including data sets with mixed variable type from drug discovery applications.

Neural networks often suffer from catastrophic interference (CI): performance on previously learned tasks drops off significantly when learning a new task. This contrasts strongly with humans, who can sequentially learn new tasks without appreciably forgetting previous tasks. Prior work has explored various techniques for mitigating CI such as regularization, rehearsal, generative replay, and distillation methods. The current work takes a different approach, one guided by cognitive science research showing that in naturalistic environments, the probability of encountering a task decreases as a power-law of the time since it was last performed. We argue that a realistic evaluation of techniques for the mitigation of CI should be performed in simulated naturalistic learning environments. Thus, we evaluate the extent of mitigation of CI when training simple rehearsal-based methods in power-law environments similar to the ones humans face. Our work explores this novel rehearsal-based approach for a domain-incremental task: learning permutations in the MNIST task. We compare our rehearsal environment with other baselines to show its efficacy in promoting continual learning. Additionally, we investigate whether this environment shows forward facilitation, i.e., faster learning of later tasks. Next, we explore the robustness of our learning environment to the number of tasks, model size, and amount of data rehearsed after each task. Notably, our results show that the performance is comparable or superior to that of models trained using popular regularization methods and also to rehearsals in non-power-law environments. The benefits of this training paradigm include simplicity and the lack of a need for extra neural circuitry. In addition, because our method is orthogonal to other methods, future research can combine training in power-law environments with other continual learning mechanisms.