Daily Papers

Large language models have revolutionized artificial intelligence by enabling large, generalizable models trained through self-supervision. This paradigm has inspired the development of scientific foundation models (FMs). However, applying this capability to experimental particle physics is challenging due to the sparse, spatially distributed nature of detector data, which differs dramatically from natural language. This work addresses if an FM for particle physics can scale and generalize across diverse tasks. We introduce a new dataset with more than 11 million particle collision events and a suite of downstream tasks and labeled data for evaluation. We propose a novel self-supervised training method for detector data and demonstrate its neural scalability with models that feature up to 188 million parameters. With frozen weights and task-specific adapters, this FM consistently outperforms baseline models across all downstream tasks. The performance also exhibits robust data-efficient adaptation. Further analysis reveals that the representations extracted by the FM are task-agnostic but can be specialized via a single linear mapping for different downstream tasks.

Mixture of Experts (MoE) models enhance neural network scalability by dynamically selecting relevant experts per input token, enabling larger model sizes while maintaining manageable computation costs. However, efficient training of large-scale MoE models across thousands of GPUs presents significant challenges due to limitations in existing parallelism strategies. We introduce an end-to-end training framework for large-scale MoE models that utilizes five-dimensional hybrid parallelism: Tensor Parallelism, Expert Parallelism, Context Parallelism, Data Parallelism, and Pipeline Parallelism. Central to our approach is MoE Parallel Folding, a novel strategy that decouples the parallelization of attention and MoE layers in Transformer models, allowing each layer type to adopt optimal parallel configurations. Additionally, we develop a flexible token-level dispatcher that supports both token-dropping and token-dropless MoE training across all five dimensions of parallelism. This dispatcher accommodates dynamic tensor shapes and coordinates different parallelism schemes for Attention and MoE layers, facilitating complex parallelism implementations. Our experiments demonstrate significant improvements in training efficiency and scalability. We achieve up to 49.3% Model Flops Utilization (MFU) for the Mixtral 8x22B model and 39.0% MFU for the Qwen2-57B-A14B model on H100 GPUs, outperforming existing methods. The framework scales efficiently up to 1,024 GPUs and maintains high performance with sequence lengths up to 128K tokens, validating its effectiveness for large-scale MoE model training. The code is available in Megatron-Core.

In this paper we present a new framework for time-series modeling that combines the best of traditional statistical models and neural networks. We focus on time-series with long-range dependencies, needed for monitoring fine granularity data (e.g. minutes, seconds, milliseconds), prevalent in operational use-cases. Traditional models, such as auto-regression fitted with least squares (Classic-AR) can model time-series with a concise and interpretable model. When dealing with long-range dependencies, Classic-AR models can become intractably slow to fit for large data. Recently, sequence-to-sequence models, such as Recurrent Neural Networks, which were originally intended for natural language processing, have become popular for time-series. However, they can be overly complex for typical time-series data and lack interpretability. A scalable and interpretable model is needed to bridge the statistical and deep learning-based approaches. As a first step towards this goal, we propose modelling AR-process dynamics using a feed-forward neural network approach, termed AR-Net. We show that AR-Net is as interpretable as Classic-AR but also scales to long-range dependencies. Our results lead to three major conclusions: First, AR-Net learns identical AR-coefficients as Classic-AR, thus being equally interpretable. Second, the computational complexity with respect to the order of the AR process, is linear for AR-Net as compared to a quadratic for Classic-AR. This makes it possible to model long-range dependencies within fine granularity data. Third, by introducing regularization, AR-Net automatically selects and learns sparse AR-coefficients. This eliminates the need to know the exact order of the AR-process and allows to learn sparse weights for a model with long-range dependencies.

Neural quantum states (NQS) provide a flexible and scalable framework for approximating quantum many-body wavefunctions. Among NQS parameterizations, autoregressive models are especially attractive because they enable exact, independent sampling from the Born distribution, avoiding the autocorrelation and mixing issues of Markov chain methods. Yet their optimization remains comparatively underexplored: Adam is a scalable method but ignores function space geometry, while stochastic reconfiguration is principled but costly and numerically fragile in large models. To address this gap, we show that variational energy minimization can be viewed as an advantage policy-gradient problem over the Born distribution, motivating trust-region optimization for NQS training. We introduce Proximal Wavefunction Optimization (PWO), a principled trust-region algorithm that clips probability-ratio changes in the amplitude channel and phase increments in the phase channel. PWO avoids explicit matrix inversion, reuses samples across multiple updates, and combines the scalability of first-order optimization with theoretical guarantees. Across Ising and frustrated J_1-J_2 one- and two-dimensional spin systems, PWO improves stability and wall-clock convergence over Adam, minSR, and SPRING. Finally, we fine-tune a 1.5B-parameter RWKV-7 model, demonstrating NQS optimization at a scale over three orders of magnitude beyond prior work.

Reasoning problems such as Sudoku and ARC-AGI remain challenging for neural networks. The structured problem solving architecture family of Recurrent Reasoning Models (RRMs), including Hierarchical Reasoning Model (HRM) and Tiny Recursive Model (TRM), offer a compact alternative to large language models, but currently handle symbol symmetries only implicitly via costly data augmentation. We introduce Symbol-Equivariant Recurrent Reasoning Models (SE-RRMs), which enforce permutation equivariance at the architectural level through symbol-equivariant layers, guaranteeing identical solutions under symbol or color permutations. SE-RRMs outperform prior RRMs on 9x9 Sudoku and generalize from just training on 9x9 to smaller 4x4 and larger 16x16 and 25x25 instances, to which existing RRMs cannot extrapolate. On ARC-AGI-1 and ARC-AGI-2, SE-RRMs achieve competitive performance with substantially less data augmentation and only 2 million parameters, demonstrating that explicitly encoding symmetry improves the robustness and scalability of neural reasoning. Code is available at https://github.com/ml-jku/SE-RRM.

Neural architecture search (NAS) automates the design process of high-performing architectures, but remains bottlenecked by expensive performance evaluation. Most existing studies that achieve faster evaluation are mostly tied to cell-based search spaces and graph encodings tailored to those individual search spaces, limiting their flexibility and scalability when applied to more expressive search spaces. In this work, we aim to close the gap of individual search space restrictions and search space dependent network representations. We present ONNX-Bench, a benchmark consisting of a collection of neural networks in a unified format based on ONNX files. ONNX-Bench includes all open-source NAS-bench-based neural networks, resulting in a total size of more than 600k {architecture, accuracy} pairs. This benchmark allows creating a shared neural network representation, ONNX-Net, able to represent any neural architecture using natural language descriptions acting as an input to a performance predictor. This text-based encoding can accommodate arbitrary layer types, operation parameters, and heterogeneous topologies, enabling a single surrogate to generalise across all neural architectures rather than being confined to cell-based search spaces. Experiments show strong zero-shot performance across disparate search spaces using only a small amount of pretraining samples, enabling the unprecedented ability to evaluate any neural network architecture instantly.

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.

Neural scaling laws, which in some domains can predict the performance of large neural networks as a function of model, data, and compute scale, are the cornerstone of building foundation models in Natural Language Processing and Computer Vision. We study neural scaling in Scientific Machine Learning, focusing on models for weather forecasting. To analyze scaling behavior in as simple a setting as possible, we adopt a minimal, scalable, general-purpose Swin Transformer architecture, and we use continual training with constant learning rates and periodic cooldowns as an efficient training strategy. We show that models trained in this minimalist way follow predictable scaling trends and even outperform standard cosine learning rate schedules. Cooldown phases can be re-purposed to improve downstream performance, e.g., enabling accurate multi-step rollouts over longer forecast horizons as well as sharper predictions through spectral loss adjustments. We also systematically explore a wide range of model and dataset sizes under various compute budgets to construct IsoFLOP curves, and we identify compute-optimal training regimes. Extrapolating these trends to larger scales highlights potential performance limits, demonstrating that neural scaling can serve as an important diagnostic for efficient resource allocation. We open-source our code for reproducibility.

The interest in linear complexity models for large language models is on the rise, although their scaling capacity remains uncertain. In this study, we present the scaling laws for linear complexity language models to establish a foundation for their scalability. Specifically, we examine the scaling behaviors of three efficient linear architectures. These include TNL, a linear attention model with data-independent decay; HGRN2, a linear RNN with data-dependent decay; and cosFormer2, a linear attention model without decay. We also include LLaMA as a baseline architecture for softmax attention for comparison. These models were trained with six variants, ranging from 70M to 7B parameters on a 300B-token corpus, and evaluated with a total of 1,376 intermediate checkpoints on various downstream tasks. These tasks include validation loss, commonsense reasoning, and information retrieval and generation. The study reveals that existing linear complexity language models exhibit similar scaling capabilities as conventional transformer-based models while also demonstrating superior linguistic proficiency and knowledge retention.

Imposing orthogonality on the layers of neural networks is known to facilitate the learning by limiting the exploding/vanishing of the gradient; decorrelate the features; improve the robustness. This paper studies the theoretical properties of orthogonal convolutional layers.We establish necessary and sufficient conditions on the layer architecture guaranteeing the existence of an orthogonal convolutional transform. The conditions prove that orthogonal convolutional transforms exist for almost all architectures used in practice for 'circular' padding.We also exhibit limitations with 'valid' boundary conditions and 'same' boundary conditions with zero-padding.Recently, a regularization term imposing the orthogonality of convolutional layers has been proposed, and impressive empirical results have been obtained in different applications (Wang et al. 2020).The second motivation of the present paper is to specify the theory behind this.We make the link between this regularization term and orthogonality measures. In doing so, we show that this regularization strategy is stable with respect to numerical and optimization errors and that, in the presence of small errors and when the size of the signal/image is large, the convolutional layers remain close to isometric.The theoretical results are confirmed with experiments and the landscape of the regularization term is studied. Experiments on real data sets show that when orthogonality is used to enforce robustness, the parameter multiplying the regularization termcan be used to tune a tradeoff between accuracy and orthogonality, for the benefit of both accuracy and robustness.Altogether, the study guarantees that the regularization proposed in Wang et al. (2020) is an efficient, flexible and stable numerical strategy to learn orthogonal convolutional layers.

We present SOLO, a single transformer for Scalable visiOn-Language mOdeling. Current large vision-language models (LVLMs) such as LLaVA mostly employ heterogeneous architectures that connect pre-trained visual encoders with large language models (LLMs) to facilitate visual recognition and complex reasoning. Although achieving remarkable performance with relatively lightweight training, we identify four primary scalability limitations: (1) The visual capacity is constrained by pre-trained visual encoders, which are typically an order of magnitude smaller than LLMs. (2) The heterogeneous architecture complicates the use of established hardware and software infrastructure. (3) Study of scaling laws on such architecture must consider three separate components - visual encoder, connector, and LLMs, which complicates the analysis. (4) The use of existing visual encoders typically requires following a pre-defined specification of image inputs pre-processing, for example, by reshaping inputs to fixed-resolution square images, which presents difficulties in processing and training on high-resolution images or those with unusual aspect ratio. A unified single Transformer architecture, like SOLO, effectively addresses these scalability concerns in LVLMs; however, its limited adoption in the modern context likely stems from the absence of reliable training recipes that balance both modalities and ensure stable training for billion-scale models. In this paper, we introduce the first open-source training recipe for developing SOLO, an open-source 7B LVLM using moderate academic resources. The training recipe involves initializing from LLMs, sequential pre-training on ImageNet and web-scale data, and instruction fine-tuning on our curated high-quality datasets. On extensive evaluation, SOLO demonstrates performance comparable to LLaVA-v1.5-7B, particularly excelling in visual mathematical reasoning.

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 availability of unprecedented unsupervised training data, along with neural scaling laws, has resulted in an unprecedented surge in model size and compute requirements for serving/training LLMs. However, the main performance bottleneck is increasingly shifting to memory bandwidth. Over the past 20 years, peak server hardware FLOPS has been scaling at 3.0x/2yrs, outpacing the growth of DRAM and interconnect bandwidth, which have only scaled at 1.6 and 1.4 times every 2 years, respectively. This disparity has made memory, rather than compute, the primary bottleneck in AI applications, particularly in serving. Here, we analyze encoder and decoder Transformer models and show how memory bandwidth can become the dominant bottleneck for decoder models. We argue for a redesign in model architecture, training, and deployment strategies to overcome this memory limitation.

Recent trends in language modeling have focused on increasing performance through scaling, and have resulted in an environment where training language models is out of reach for most researchers and practitioners. While most in the community are asking how to push the limits of extreme computation, we ask the opposite question: How far can we get with a single GPU in just one day? We investigate the downstream performance achievable with a transformer-based language model trained completely from scratch with masked language modeling for a single day on a single consumer GPU. Aside from re-analyzing nearly all components of the pretraining pipeline for this scenario and providing a modified pipeline with performance close to BERT, we investigate why scaling down is hard, and which modifications actually improve performance in this scenario. We provide evidence that even in this constrained setting, performance closely follows scaling laws observed in large-compute settings. Through the lens of scaling laws, we categorize a range of recent improvements to training and architecture and discuss their merit and practical applicability (or lack thereof) for the limited compute setting.

Over the past few years, the size of language models has grown exponentially, as has the computational cost to train these large models. This rapid growth has motivated researchers to develop new techniques aimed at enhancing the efficiency of the training process. Despite these advancements, optimally predicting the model size or allocating optimal resources remains a challenge. Several efforts have addressed the challenge by proposing different scaling laws, but almost all of them are architecture-specific (dense or sparse). In this work we revisit existing scaling laws and propose a generalized scaling law to provide a unified framework that is applicable to both dense and sparse large language models. We evaluate and compare our proposed scaling law with existing scaling laws to demonstrate its effectiveness.

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.

Memory layers use a trainable key-value lookup mechanism to add extra parameters to a model without increasing FLOPs. Conceptually, sparsely activated memory layers complement compute-heavy dense feed-forward layers, providing dedicated capacity to store and retrieve information cheaply. This work takes memory layers beyond proof-of-concept, proving their utility at contemporary scale. On downstream tasks, language models augmented with our improved memory layer outperform dense models with more than twice the computation budget, as well as mixture-of-expert models when matched for both compute and parameters. We find gains are especially pronounced for factual tasks. We provide a fully parallelizable memory layer implementation, demonstrating scaling laws with up to 128B memory parameters, pretrained to 1 trillion tokens, comparing to base models with up to 8B parameters.

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.

The current trend of scaling language models involves increasing both parameter count and training dataset size. Extrapolating this trend suggests that training dataset size may soon be limited by the amount of text data available on the internet. Motivated by this limit, we investigate scaling language models in data-constrained regimes. Specifically, we run a large set of experiments varying the extent of data repetition and compute budget, ranging up to 900 billion training tokens and 9 billion parameter models. We find that with constrained data for a fixed compute budget, training with up to 4 epochs of repeated data yields negligible changes to loss compared to having unique data. However, with more repetition, the value of adding compute eventually decays to zero. We propose and empirically validate a scaling law for compute optimality that accounts for the decreasing value of repeated tokens and excess parameters. Finally, we experiment with approaches mitigating data scarcity, including augmenting the training dataset with code data or removing commonly used filters. Models and datasets from our 400 training runs are publicly available at https://github.com/huggingface/datablations.

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.

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

Scalability of Graph Neural Networks (GNNs) remains a significant challenge. To tackle this, methods like coarsening, condensation, and computation trees are used to train on a smaller graph, resulting in faster computation. Nonetheless, prior research has not adequately addressed the computational costs during the inference phase. This paper presents a novel approach to improve the scalability of GNNs by reducing computational burden during the inference phase using graph coarsening. We demonstrate two different methods -- Extra Nodes and Cluster Nodes. Our study extends the application of graph coarsening for graph-level tasks, including graph classification and graph regression. We conduct extensive experiments on multiple benchmark datasets to evaluate the performance of our approach. Our results show that the proposed method achieves orders of magnitude improvements in single-node inference time compared to traditional approaches. Furthermore, it significantly reduces memory consumption for node and graph classification and regression tasks, enabling efficient training and inference on low-resource devices where conventional methods are impractical. Notably, these computational advantages are achieved while maintaining competitive performance relative to baseline models.

Scalability has driven recent advances in generative modeling, yet its principles remain underexplored for adversarial learning. We investigate the scalability of Generative Adversarial Networks (GANs) through two design choices that have proven to be effective in other types of generative models: training in a compact Variational Autoencoder latent space and adopting purely transformer-based generators and discriminators. Training in latent space enables efficient computation while preserving perceptual fidelity, and this efficiency pairs naturally with plain transformers, whose performance scales with computational budget. Building on these choices, we analyze failure modes that emerge when naively scaling GANs. Specifically, we find issues as underutilization of early layers in the generator and optimization instability as the network scales. Accordingly, we provide simple and scale-friendly solutions as lightweight intermediate supervision and width-aware learning-rate adjustment. Our experiments show that GAT, a purely transformer-based and latent-space GANs, can be easily trained reliably across a wide range of capacities (S through XL). Moreover, GAT-XL/2 achieves state-of-the-art single-step, class-conditional generation performance (FID of 2.96) on ImageNet-256 in just 40 epochs, 6x fewer epochs than strong baselines.

Training large-scale models under given resources requires careful design of parallelism strategies. In particular, the efficiency notion of critical batch size (CBS), concerning the compromise between time and compute, marks the threshold beyond which greater data parallelism leads to diminishing returns. To operationalize it, we propose a measure of CBS and pre-train a series of auto-regressive language models, ranging from 85 million to 1.2 billion parameters, on the C4 dataset. Through extensive hyper-parameter sweeps and careful control of factors such as batch size, momentum, and learning rate along with its scheduling, we systematically investigate the impact of scale on CBS. Then we fit scaling laws with respect to model and data sizes to decouple their effects. Overall, our results demonstrate that CBS scales primarily with data size rather than model size, a finding we justify theoretically through the analysis of infinite-width limits of neural networks and infinite-dimensional least squares regression. Of independent interest, we highlight the importance of common hyper-parameter choices and strategies for studying large-scale pre-training beyond fixed training durations.

The advent of the transformer has sparked a quick growth in the size of language models, far outpacing hardware improvements. (Dense) transformers are expected to reach the trillion-parameter scale in the near future, for which training requires thousands or even tens of thousands of GPUs. We investigate the challenges of training at this scale and beyond on commercially available hardware. In particular, we analyse the shortest possible training time for different configurations of distributed training, leveraging empirical scaling laws for language models to estimate the optimal (critical) batch size. Contrary to popular belief, we find no evidence for a memory wall, and instead argue that the real limitation -- other than the cost -- lies in the training duration. In addition to this analysis, we introduce two new methods, layered gradient accumulation and modular pipeline parallelism, which together cut the shortest training time by half. The methods also reduce data movement, lowering the network requirement to a point where a fast InfiniBand connection is not necessary. This increased network efficiency also improve on the methods introduced with the ZeRO optimizer, reducing the memory usage to a tiny fraction of the available GPU memory.

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

In recent years, the state-of-the-art in deep learning has been dominated by very large models that have been pre-trained on vast amounts of data. The paradigm is very simple: Investing more computational resources (optimally) leads to better performance, and even predictably so; neural scaling laws have been derived that accurately forecast the performance of a network for a desired level of compute. This leads to the notion of a "compute-optimal" model, i.e. a model that allocates a given level of compute during training optimally to maximise performance. In this work, we extend the concept of optimality by allowing for an "adaptive" model, i.e. a model that can change its shape during the course of training. By allowing the shape to adapt, we can optimally traverse between the underlying scaling laws, leading to a significant reduction in the required compute to reach a given target performance. We focus on vision tasks and the family of Vision Transformers, where the patch size as well as the width naturally serve as adaptive shape parameters. We demonstrate that, guided by scaling laws, we can design compute-optimal adaptive models that beat their "static" counterparts.

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.

Neural scaling laws describe how pre-training loss decays as power laws with training time, model size, and compute. This position paper argues that the exponents of these power laws are fixed by generic mechanisms: a one-third time scaling due to the strong nonlinearity of Softmax, an inverse width scaling due to representational superposition, and an inverse depth scaling due to ensemble averaging of Transformer layers. These mechanisms are robust to a wide range of data structures and architectural details, placing current large language models in a universality class with fixed exponents. The coefficients, however, are expected to be sensitive to data and architecture details, and directly determine practical quantities such as the optimal model shape and the compute-optimal frontier. We therefore argue that understanding the coefficients is the key to near-term performance improvements, and that a closer examination of the current universality class may reveal pathways to better universality classes.

Small Language Models (SLMs) offer a balance between capability and computational feasibility. Neural scaling laws inform their optimal training, suggesting that they possess rich internal representations that scale with their size. However, deploying even these SLMs can be challenging under strict resource constraints. Language model probing provides methods for analyzing the linguistic knowledge encoded in a model's internals. We propose ProbScale, a framework that unifies insights from scaling laws and probing to identify parameter-efficient subnetworks within pre-trained SLMs. ProbScale utilizes the high-quality representations of well-scaled SLMs and uses task-specific probes to mathematically quantify the relevance of each layer for target downstream capabilities. This allows selecting subnetworks that optimally trade off performance against parameter size. We formulate the subnetwork selection as finding a layer subset maximizing aggregated, task-weighted probe performance under a parameter budget. Experiments on representative SLMs such as RoBERTa-Large and T5-Base demonstrate that ProbScale identifies subnetworks achieving significant parameter reduction, from 5 to 10 times, while maintaining high performance (95% to 98% of the original SLMs) on targeted tasks, outperforming heuristic baselines.

Larger models learn tasks smaller models do not. What drives this phenomenon? We develop a simple phenomenological argument that power-law scaling already suggests that a larger model will be able to learn a part of the data distribution that a smaller model fails to learn, even with infinite training data. To validate this claim and identify its causes, we study the effects of model scaling on a synthetic setup consisting of a mixture of tasks that show monotonic scaling curves. The results point to a data-induced competition over resources (neurons). Specifically, smaller models allocate their neurons to high frequency or low complexity tasks, and so they learn solutions that perform poorly on rare and complex tasks. Moreover, this happens even when solutions capable of expressing the desired task exist. We then assess how a larger model circumvents this data-centric bottleneck, finding that it traces to a reduced interference mechanism: larger models can allocate enough resources to common tasks that the gradient updates for those tasks become weak, which means that they do not overwrite rare-task features as they slowly accumulate. Finally, to further validate these claims, we pretrain OLMo models (4M to 4B parameters) on novel tasks of varying frequency and complexity. The results mirror those from our synthetic data experiments: only the larger OLMo models learn the infrequent and complex tasks, and these larger models embed more task features in their representations and show less gradient interference between tasks. Overall, we offer a data-centric account of why larger models learn tasks that smaller models fail to. This helps explain why larger models are better in practice, and it can inform practical questions concerning model sizing and training data mixtures.

Foundation Models (FMs) serve as a general class for the development of artificial intelligence systems, offering broad potential for generalization across a spectrum of downstream tasks. Despite extensive research into self-supervised learning as the cornerstone of FMs, several outstanding issues persist in Graph Foundation Models that rely on graph self-supervised learning, namely: 1) Homogenization. The extent of generalization capability on downstream tasks remains unclear. 2) Scalability. It is unknown how effectively these models can scale to large datasets. 3) Efficiency. The training time and memory usage of these models require evaluation. 4) Training Stop Criteria. Determining the optimal stopping strategy for pre-training across multiple tasks to maximize performance on downstream tasks. To address these questions, we have constructed a rigorous benchmark that thoroughly analyzes and studies the generalization and scalability of self-supervised Graph Neural Network (GNN) models. Regarding generalization, we have implemented and compared the performance of various self-supervised GNN models, trained to generate node representations, across tasks such as node classification, link prediction, and node clustering. For scalability, we have compared the performance of various models after training using full-batch and mini-batch strategies. Additionally, we have assessed the training efficiency of these models by conducting experiments to test their GPU memory usage and throughput. Through these experiments, we aim to provide insights to motivate future research. The code for this benchmark is publicly available at https://github.com/NYUSHCS/GraphFM.

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.

Despite the fact that experimental neural scaling laws have substantially guided empirical progress in large-scale machine learning, no existing theory can quantitatively predict the exponents of these important laws for any modern LLM trained on any natural language dataset. We provide the first such theory in the case of data-limited scaling laws. We isolate two key statistical properties of language that alone can predict neural scaling exponents: (i) the decay of pairwise token correlations with time separation between token pairs, and (ii) the decay of the next-token conditional entropy with the length of the conditioning context. We further derive a simple formula in terms of these statistics that predicts data-limited neural scaling exponents from first principles without any free parameters or synthetic data models. Our theory exhibits a remarkable match with experimentally measured neural scaling laws obtained from training GPT-2 and LLaMA style models from scratch on two qualitatively different benchmarks, TinyStories and WikiText.

We document empirical capability ceilings in decoder-only autoregressive language models across knowledge-intensive tasks. Systematic evaluation of OPT and Pythia model families (70M-30B parameters, spanning 240 times scaling) reveals that knowledge retrieval tasks show negligible accuracy improvement despite smooth loss reduction. On MMLU mathematics benchmarks, accuracy remains flat at 19-20% (below 25% random chance) across all scales while cross-entropy loss decreases by 31%. In contrast, procedural tasks like arithmetic show conventional scaling where both metrics improve together. Attention intervention experiments reveal high sensitivity to perturbation: swapping attention patterns between models causes catastrophic performance collapse (complete accuracy loss) rather than graceful degradation. These measurements have immediate engineering implications: for knowledge-intensive applications using OPT and Pythia architectures, parameter scaling beyond 1-2B offers minimal accuracy gains despite continued loss improvement. Our findings quantify capability-specific scaling failures in these model families to inform resource allocation decisions. Whether these patterns reflect fundamental constraints of decoder-only architectures or implementation-specific limitations remains an open question requiring investigation across diverse architectural approaches.

We rethink test-time scaling laws from a practical efficiency perspective, revealing that the effectiveness of smaller models is significantly overestimated. Prior work, grounded in compute-optimality, overlooks critical memory access bottlenecks introduced by inference-time strategies (e.g., Best-of-N, long CoTs). Our holistic analysis, spanning models from 0.6B to 32B parameters, reveals a new Kinetics Scaling Law that better guides resource allocation by incorporating both computation and memory access costs. Kinetics Scaling Law suggests that test-time compute is more effective when used on models above a threshold than smaller ones. A key reason is that in TTS, attention, rather than parameter count, emerges as the dominant cost factor. Motivated by this, we propose a new scaling paradigm centered on sparse attention, which lowers per-token cost and enables longer generations and more parallel samples within the same resource budget. Empirically, we show that sparse attention models consistently outperform dense counterparts, achieving over 60 points gains in low-cost regimes and over 5 points gains in high-cost regimes for problem-solving accuracy on AIME, encompassing evaluations on state-of-the-art MoEs. These results suggest that sparse attention is essential for realizing the full potential of test-time scaling because, unlike training, where parameter scaling saturates, test-time accuracy continues to improve through increased generation. The code is available at https://github.com/Infini-AI-Lab/Kinetics.

We introduce Virtual Width Networks (VWN), a framework that delivers the benefits of wider representations without incurring the quadratic cost of increasing the hidden size. VWN decouples representational width from backbone width, expanding the embedding space while keeping backbone compute nearly constant. In our large-scale experiment, an 8-times expansion accelerates optimization by over 2 times for next-token and 3 times for next-2-token prediction. The advantage amplifies over training as both the loss gap grows and the convergence-speedup ratio increases, showing that VWN is not only token-efficient but also increasingly effective with scale. Moreover, we identify an approximately log-linear scaling relation between virtual width and loss reduction, offering an initial empirical basis and motivation for exploring virtual-width scaling as a new dimension of large-model efficiency.

The recent breakthrough successes in machine learning are mainly attributed to scale: namely large-scale attention-based architectures and datasets of unprecedented scale. This paper investigates the impact of training at scale for chess. Unlike traditional chess engines that rely on complex heuristics, explicit search, or a combination of both, we train a 270M parameter transformer model with supervised learning on a dataset of 10 million chess games. We annotate each board in the dataset with action-values provided by the powerful Stockfish 16 engine, leading to roughly 15 billion data points. Our largest model reaches a Lichess blitz Elo of 2895 against humans, and successfully solves a series of challenging chess puzzles, without any domain-specific tweaks or explicit search algorithms. We also show that our model outperforms AlphaZero's policy and value networks (without MCTS) and GPT-3.5-turbo-instruct. A systematic investigation of model and dataset size shows that strong chess performance only arises at sufficient scale. To validate our results, we perform an extensive series of ablations of design choices and hyperparameters.

We study a novel language model architecture that is capable of scaling test-time computation by implicitly reasoning in latent space. Our model works by iterating a recurrent block, thereby unrolling to arbitrary depth at test-time. This stands in contrast to mainstream reasoning models that scale up compute by producing more tokens. Unlike approaches based on chain-of-thought, our approach does not require any specialized training data, can work with small context windows, and can capture types of reasoning that are not easily represented in words. We scale a proof-of-concept model to 3.5 billion parameters and 800 billion tokens. We show that the resulting model can improve its performance on reasoning benchmarks, sometimes dramatically, up to a computation load equivalent to 50 billion parameters.

Large Language Models (LLMs) have benefited enormously from scaling, yet these gains are bounded by five fundamental limitations: (1) hallucination, (2) context compression, (3) reasoning degradation, (4) retrieval fragility, and (5) multimodal misalignment. While existing surveys describe these phenomena empirically, they lack a rigorous theoretical synthesis connecting them to the foundational limits of computation, information, and learning. This work closes that gap by presenting a unified, proof-informed framework that formalizes the innate theoretical ceilings of LLM scaling. First, computability and uncomputability imply an irreducible residue of error: for any computably enumerable model family, diagonalization guarantees inputs on which some model must fail, and undecidable queries (e.g., halting-style tasks) induce infinite failure sets for all computable predictors. Second, information-theoretic and statistical constraints bound attainable accuracy even on decidable tasks, finite description length enforces compression error, and long-tail factual knowledge requires prohibitive sample complexity. Third, geometric and computational effects compress long contexts far below their nominal size due to positional under-training, encoding attenuation, and softmax crowding. We further show how likelihood-based training favors pattern completion over inference, how retrieval under token limits suffers from semantic drift and coupling noise, and how multimodal scaling inherits shallow cross-modal alignment. Across sections, we pair theorems and empirical evidence to outline where scaling helps, where it saturates, and where it cannot progress, providing both theoretical foundations and practical mitigation paths like bounded-oracle retrieval, positional curricula, and sparse or hierarchical attention.

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.

The scalability of deep learning models is fundamentally limited by computing resources, memory, and communication. Although methods like low-rank adaptation (LoRA) have reduced the cost of model finetuning, its application in model pre-training remains largely unexplored. This paper explores extending LoRA to model pre-training, identifying the inherent constraints and limitations of standard LoRA in this context. We introduce LoRA-the-Explorer (LTE), a novel bi-level optimization algorithm designed to enable parallel training of multiple low-rank heads across computing nodes, thereby reducing the need for frequent synchronization. Our approach includes extensive experimentation on vision transformers using various vision datasets, demonstrating that LTE is competitive with standard pre-training.

Nonlinear operators with long distance spatiotemporal dependencies are fundamental in modeling complex systems across sciences, yet learning these nonlocal operators remains challenging in machine learning. Integral equations (IEs), which model such nonlocal systems, have wide ranging applications in physics, chemistry, biology, and engineering. We introduce Neural Integral Equations (NIE), a method for learning unknown integral operators from data using an IE solver. To improve scalability and model capacity, we also present Attentional Neural Integral Equations (ANIE), which replaces the integral with self-attention. Both models are grounded in the theory of second kind integral equations, where the indeterminate appears both inside and outside the integral operator. We provide theoretical analysis showing how self-attention can approximate integral operators under mild regularity assumptions, further deepening previously reported connections between transformers and integration, and deriving corresponding approximation results for integral operators. Through numerical benchmarks on synthetic and real world data, including Lotka-Volterra, Navier-Stokes, and Burgers' equations, as well as brain dynamics and integral equations, we showcase the models' capabilities and their ability to derive interpretable dynamics embeddings. Our experiments demonstrate that ANIE outperforms existing methods, especially for longer time intervals and higher dimensional problems. Our work addresses a critical gap in machine learning for nonlocal operators and offers a powerful tool for studying unknown complex systems with long range dependencies.

The Mixture of Experts architecture allows for outrageously large neural networks by scaling model parameter size independently from computational demand (FLOPs). However, current DNN frameworks cannot effectively support the dynamic data flow in Mixture of Experts, and implementations on top of these frameworks need to use workarounds that introduce significant overheads. To address the limitation of these frameworks, we present DynaMoE, a DNN library that uses dynamic recompilations to optimize and adapt the use of computational resources to the dynamic needs of Mixture of Experts models. Our evaluation shows that DynaMoE achieves a 1.8x speedup and supports 2.3x larger model sizes when compared to existing MoE systems, even when not using recompilations. We then present further optimizations enabled by dynamic recompilations that yield an additional 1.7x speedup while simultaneously reducing memory pressure and improving model quality.

During music listening, cortical activity encodes both acoustic and expectation-related information. Prior work has shown that ANN representations resemble cortical representations and can serve as supervisory signals for EEG recognition. Here we show that distinguishing acoustic and expectation-related ANN representations as teacher targets improves EEG-based music identification. Models pretrained to predict either representation outperform non-pretrained baselines, and combining them yields complementary gains that exceed strong seed ensembles formed by varying random initializations. These findings show that teacher representation type shapes downstream performance and that representation learning can be guided by neural encoding. This work points toward advances in predictive music cognition and neural decoding. Our expectation representation, computed directly from raw signals without manual labels, reflects predictive structure beyond onset or pitch, enabling investigation of multilayer predictive encoding across diverse stimuli. Its scalability to large, diverse datasets further suggests potential for developing general-purpose EEG models grounded in cortical encoding principles.

Foundation models, or large atomistic models (LAMs), aim to universally represent the ground-state potential energy surface (PES) of atomistic systems as defined by density functional theory (DFT). The scaling law is pivotal in the development of large models, suggesting that their generalizability in downstream tasks consistently improves with increased model size, expanded training datasets, and larger computational budgets. In this study, we present DPA3, a multi-layer graph neural network founded on line graph series (LiGS), designed explicitly for the era of LAMs. We demonstrate that the generalization error of the DPA3 model adheres to the scaling law. The scalability in the number of model parameters is attained by stacking additional layers within DPA3. Additionally, the model employs a dataset encoding mechanism that decouples the scaling of training data size from the model size within its multi-task training framework. When trained as problem-oriented potential energy models, the DPA3 model exhibits superior accuracy in the majority of benchmark cases, encompassing systems with diverse features, including molecules, bulk materials, surface and cluster catalysts, two-dimensional materials, and battery materials. When trained as a LAM on the OpenLAM-v1 dataset, the DPA-3.1-3M model exhibits state-of-the-art performance in the LAMBench benchmark suite for LAMs, demonstrating lowest overall zero-shot generalization error across 17 downstream tasks from a broad spectrum of research domains. This performance suggests superior accuracy as an out-of-the-box potential model, requiring minimal fine-tuning data for downstream scientific applications.

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

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.

We present a complete system for real-time rendering of scenes with complex appearance previously reserved for offline use. This is achieved with a combination of algorithmic and system level innovations. Our appearance model utilizes learned hierarchical textures that are interpreted using neural decoders, which produce reflectance values and importance-sampled directions. To best utilize the modeling capacity of the decoders, we equip the decoders with two graphics priors. The first prior -- transformation of directions into learned shading frames -- facilitates accurate reconstruction of mesoscale effects. The second prior -- a microfacet sampling distribution -- allows the neural decoder to perform importance sampling efficiently. The resulting appearance model supports anisotropic sampling and level-of-detail rendering, and allows baking deeply layered material graphs into a compact unified neural representation. By exposing hardware accelerated tensor operations to ray tracing shaders, we show that it is possible to inline and execute the neural decoders efficiently inside a real-time path tracer. We analyze scalability with increasing number of neural materials and propose to improve performance using code optimized for coherent and divergent execution. Our neural material shaders can be over an order of magnitude faster than non-neural layered materials. This opens up the door for using film-quality visuals in real-time applications such as games and live previews.

Solving the optimal power flow (OPF) problem in real-time electricity market improves the efficiency and reliability in the integration of low-carbon energy resources into the power grids. To address the scalability and adaptivity issues of existing end-to-end OPF learning solutions, we propose a new graph neural network (GNN) framework for predicting the electricity market prices from solving OPFs. The proposed GNN-for-OPF framework innovatively exploits the locality property of prices and introduces physics-aware regularization, while attaining reduced model complexity and fast adaptivity to varying grid topology. Numerical tests have validated the learning efficiency and adaptivity improvements of our proposed method over existing approaches.

Contemporary models of high dimensional physical systems are constrained by the curse of dimensionality and a reliance on dense data. We introduce KHRONOS (Kernel Expansion Hierarchy for Reduced Order, Neural Optimized Surrogates), an AI framework for model based, model free and model inversion tasks. KHRONOS constructs continuously differentiable target fields with a hierarchical composition of per-dimension kernel expansions, which are tensorized into modes and then superposed. We evaluate KHRONOS on a canonical 2D, Poisson equation benchmark: across 16 to 512 degrees of freedom (DoFs), it obtained L_2-square errors of 5e-4 down to 6e-11. This represents a greater than 100-fold gain over Kolmogorov Arnold Networks (which itself reports a 100 times improvement on MLPs/PINNs with 100 times fewer parameters) when controlling for the number of parameters. This also represents a 1e6-fold improvement in L_2-square error compared to standard linear FEM at comparable DoFs. Inference complexity is dominated by inner products, yielding sub-millisecond full-field predictions that scale to an arbitrary resolution. For inverse problems, KHRONOS facilitates rapid, iterative level set recovery in only a few forward evaluations, with sub-microsecond per sample latency. KHRONOS's scalability, expressivity, and interpretability open new avenues in constrained edge computing, online control, computer vision, and beyond.

Recently, cutting-plane methods such as GCP-CROWN have been explored to enhance neural network verifiers and made significant advances. However, GCP-CROWN currently relies on generic cutting planes (cuts) generated from external mixed integer programming (MIP) solvers. Due to the poor scalability of MIP solvers, large neural networks cannot benefit from these cutting planes. In this paper, we exploit the structure of the neural network verification problem to generate efficient and scalable cutting planes specific for this problem setting. We propose a novel approach, Branch-and-bound Inferred Cuts with COnstraint Strengthening (BICCOS), which leverages the logical relationships of neurons within verified subproblems in the branch-and-bound search tree, and we introduce cuts that preclude these relationships in other subproblems. We develop a mechanism that assigns influence scores to neurons in each path to allow the strengthening of these cuts. Furthermore, we design a multi-tree search technique to identify more cuts, effectively narrowing the search space and accelerating the BaB algorithm. Our results demonstrate that BICCOS can generate hundreds of useful cuts during the branch-and-bound process and consistently increase the number of verifiable instances compared to other state-of-the-art neural network verifiers on a wide range of benchmarks, including large networks that previous cutting plane methods could not scale to. BICCOS is part of the α,β-CROWN verifier, the VNN-COMP 2024 winner. The code is available at http://github.com/Lemutisme/BICCOS .

This paper introduces a novel method for eigenvalue computation using a distributed cooperative neural network framework. Unlike traditional techniques that face scalability challenges in large systems, our decentralized algorithm enables multiple autonomous agents to collaboratively estimate the smallest eigenvalue of large matrices. Each agent employs a localized neural network, refining its estimates through communication with neighboring agents. Our empirical results confirm the algorithm's convergence towards the true eigenvalue, with estimates clustered closely around the true value. Even in the presence of communication delays or network disruptions, the method demonstrates strong robustness and scalability. Theoretical analysis further validates the accuracy and stability of the proposed approach, while empirical tests highlight its efficiency and precision, surpassing traditional centralized algorithms in large-scale eigenvalue computations.

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.

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.

Simulated annealing (SA) is a stochastic global optimisation technique applicable to a wide range of discrete and continuous variable problems. Despite its simplicity, the development of an effective SA optimiser for a given problem hinges on a handful of carefully handpicked components; namely, neighbour proposal distribution and temperature annealing schedule. In this work, we view SA from a reinforcement learning perspective and frame the proposal distribution as a policy, which can be optimised for higher solution quality given a fixed computational budget. We demonstrate that this Neural SA with such a learnt proposal distribution, parametrised by small equivariant neural networks, outperforms SA baselines on a number of problems: Rosenbrock's function, the Knapsack problem, the Bin Packing problem, and the Travelling Salesperson problem. We also show that Neural SA scales well to large problems - generalising to significantly larger problems than the ones seen during training - while achieving comparable performance to popular off-the-shelf solvers and other machine learning methods in terms of solution quality and wall-clock time.

We study the problem of learning a neural sampler to generate samples from discrete state spaces where the target probability mass function piproptoe^{-U} is known up to a normalizing constant, which is an important task in fields such as statistical physics, machine learning, combinatorial optimization, etc. To better address this challenging task when the state space has a large cardinality and the distribution is multi-modal, we propose Masked Diffusion Neural Sampler (MDNS), a novel framework for training discrete neural samplers by aligning two path measures through a family of learning objectives, theoretically grounded in the stochastic optimal control of the continuous-time Markov chains. We validate the efficiency and scalability of MDNS through extensive experiments on various distributions with distinct statistical properties, where MDNS learns to accurately sample from the target distributions despite the extremely high problem dimensions and outperforms other learning-based baselines by a large margin. A comprehensive study of ablations and extensions is also provided to demonstrate the efficacy and potential of the proposed framework.

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.

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ 512times 512 unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT

Cancer is a complex disease, the understanding and treatment of which are being aided through increases in the volume of collected data and in the scale of deployed computing power. Consequently, there is a growing need for the development of data-driven and, in particular, deep learning methods for various tasks such as cancer diagnosis, detection, prognosis, and prediction. Despite recent successes, however, designing high-performing deep learning models for nonimage and nontext cancer data is a time-consuming, trial-and-error, manual task that requires both cancer domain and deep learning expertise. To that end, we develop a reinforcement-learning-based neural architecture search to automate deep-learning-based predictive model development for a class of representative cancer data. We develop custom building blocks that allow domain experts to incorporate the cancer-data-specific characteristics. We show that our approach discovers deep neural network architectures that have significantly fewer trainable parameters, shorter training time, and accuracy similar to or higher than those of manually designed architectures. We study and demonstrate the scalability of our approach on up to 1,024 Intel Knights Landing nodes of the Theta supercomputer at the Argonne Leadership Computing Facility.

Understanding how language model performance varies with scale is critical to benchmark and algorithm development. Scaling laws are one approach to building this understanding, but the requirement of training models across many different scales has limited their use. We propose an alternative, observational approach that bypasses model training and instead builds scaling laws from ~80 publically available models. Building a single scaling law from multiple model families is challenging due to large variations in their training compute efficiencies and capabilities. However, we show that these variations are consistent with a simple, generalized scaling law where language model performance is a function of a low-dimensional capability space, and model families only vary in their efficiency in converting training compute to capabilities. Using this approach, we show the surprising predictability of complex scaling phenomena: we show that several emergent phenomena follow a smooth, sigmoidal behavior and are predictable from small models; we show that the agent performance of models such as GPT-4 can be precisely predicted from simpler non-agentic benchmarks; and we show how to predict the impact of post-training interventions like Chain-of-Thought and Self-Consistency as language model capabilities continue to improve.

Modern power systems require fast and accurate dynamic simulations for stability assessment, digital twins, and real-time control, but classical ODE solvers are often too slow for large-scale or online applications. We propose a neural-operator framework for surrogate modeling of power system components, using Deep Operator Networks (DeepONets) to learn mappings from system states and time-varying inputs to full trajectories without step-by-step integration. To enhance generalization and data efficiency, we introduce Physics-Informed DeepONets (PI-DeepONets), which embed the residuals of governing equations into the training loss. Our results show that DeepONets, and especially PI-DeepONets, achieve accurate predictions under diverse scenarios, providing over 30 times speedup compared to high-order ODE solvers. Benchmarking against Physics-Informed Neural Networks (PINNs) highlights superior stability and scalability. Our results demonstrate neural operators as a promising path toward real-time, physics-aware simulation of power system dynamics.

User representation learning in real-world industrial scenarios is commonly scaled by increasing user amount, behavioral sequence length and model size. However, existing methods face two challenges: (i) Bottleneck for raw data scaling at billion-scale capacity, as performance exhibit diminishing performance gains with larger-scale raw text user behavioral input, which can be mitigated by tokenization. (ii) Lack of quantitative analysis of how tokenization configurations should scale with data size. In this report, we propose User Behavioral Densing Law for characterizing the quantitative relationship between data scale and the minimum sufficient tokenization capacity. Firstly, we conduct a pilot study on raw & tokenized scaling comparison on billion-scale Alipay dataset, revealing the raw data scaling bottleneck and the sustained gains enabled by tokenization. To derive the scaling pattern governing the minimum sufficient tokenization configuration at different data scales, theoretical analysis and systematic experiments are employed to summarize the quantitative scaling pattern. We find an approximately linear relationship between the logarithms of minimum sufficient tokenization capacity and input data size measured by tokens, and the scaling slope varies systematically with the tokenization method and data source, reflecting differences in representation-space redundancy and intra-source uniqueness. Guided by the proposed law, we further develop ALGN, an adaptive variable-length tokenization method that improves capacity allocation. Extensive experiments across diverse data sources, tokenization methods, and downstream tasks demonstrate the generalizability and reliability of the User Behavioral Densing Law, providing practical guidance for tokenization configuration selection in large-scale user representation learning. Moreover, ALGN outperforms existing baselines.

CNNs are increasingly deployed across different hardware, dynamic environments, and low-power embedded devices. This has led to the design and training of CNN architectures with the goal of maximizing accuracy subject to such variable deployment constraints. As the number of deployment scenarios grows, there is a need to find scalable solutions to design and train specialized CNNs. Once-for-all training has emerged as a scalable approach that jointly co-trains many models (subnets) at once with a constant training cost and finds specialized CNNs later. The scalability is achieved by training the full model and simultaneously reducing it to smaller subnets that share model weights (weight-shared shrinking). However, existing once-for-all training approaches incur huge training costs reaching 1200 GPU hours. We argue this is because they either start the process of shrinking the full model too early or too late. Hence, we propose Delayed epsilon-Shrinking (DepsilonpS) that starts the process of shrinking the full model when it is partially trained (~50%) which leads to training cost improvement and better in-place knowledge distillation to smaller models. The proposed approach also consists of novel heuristics that dynamically adjust subnet learning rates incrementally (E), leading to improved weight-shared knowledge distillation from larger to smaller subnets as well. As a result, DEpS outperforms state-of-the-art once-for-all training techniques across different datasets including CIFAR10/100, ImageNet-100, and ImageNet-1k on accuracy and cost. It achieves 1.83% higher ImageNet-1k top1 accuracy or the same accuracy with 1.3x reduction in FLOPs and 2.5x drop in training cost (GPU*hrs)

We investigate large language model performance across five orders of magnitude of compute scaling in eleven recent model architectures. We show that average benchmark performance, aggregating over many individual tasks and evaluations as in the commonly-used BIG-Bench dataset, is decently predictable as a function of training compute scale. Specifically, when extrapolating BIG-Bench Hard performance across one order of magnitude in compute, we observe average absolute errors of 6 percentage points (pp). By contrast, extrapolation for individual BIG-Bench tasks across an order of magnitude in compute yields higher average errors of 18pp. Nonetheless, individual task performance remains significantly more predictable than chance. Overall, our work suggests compute scaling provides a promising basis to forecast AI capabilities in diverse benchmarks, though predicting performance in specific tasks poses challenges.

Learning implicit representations has been a widely used solution for surface reconstruction from 3D point clouds. The latest methods infer a distance or occupancy field by overfitting a neural network on a single point cloud. However, these methods suffer from a slow inference due to the slow convergence of neural networks and the extensive calculation of distances to surface points, which limits them to small scale points. To resolve the scalability issue in surface reconstruction, we propose GridPull to improve the efficiency of learning implicit representations from large scale point clouds. Our novelty lies in the fast inference of a discrete distance field defined on grids without using any neural components. To remedy the lack of continuousness brought by neural networks, we introduce a loss function to encourage continuous distances and consistent gradients in the field during pulling queries onto the surface in grids near to the surface. We use uniform grids for a fast grid search to localize sampled queries, and organize surface points in a tree structure to speed up the calculation of distances to the surface. We do not rely on learning priors or normal supervision during optimization, and achieve superiority over the latest methods in terms of complexity and accuracy. We evaluate our method on shape and scene benchmarks, and report numerical and visual comparisons with the latest methods to justify our effectiveness and superiority. The code is available at https://github.com/chenchao15/GridPull.

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

Novel architectures have recently improved generative image synthesis leading to excellent visual quality in various tasks. Much of this success is due to the scalability of these architectures and hence caused by a dramatic increase in model complexity and in the computational resources invested in training these models. Our work questions the underlying paradigm of compressing large training data into ever growing parametric representations. We rather present an orthogonal, semi-parametric approach. We complement comparably small diffusion or autoregressive models with a separate image database and a retrieval strategy. During training we retrieve a set of nearest neighbors from this external database for each training instance and condition the generative model on these informative samples. While the retrieval approach is providing the (local) content, the model is focusing on learning the composition of scenes based on this content. As demonstrated by our experiments, simply swapping the database for one with different contents transfers a trained model post-hoc to a novel domain. The evaluation shows competitive performance on tasks which the generative model has not been trained on, such as class-conditional synthesis, zero-shot stylization or text-to-image synthesis without requiring paired text-image data. With negligible memory and computational overhead for the external database and retrieval we can significantly reduce the parameter count of the generative model and still outperform the state-of-the-art.

Graph Neural Networks (GNNs) have gained significant traction for simulating complex physical systems, with models like MeshGraphNet demonstrating strong performance on unstructured simulation meshes. However, these models face several limitations, including scalability issues, requirement for meshing at inference, and challenges in handling long-range interactions. In this work, we introduce X-MeshGraphNet, a scalable, multi-scale extension of MeshGraphNet designed to address these challenges. X-MeshGraphNet overcomes the scalability bottleneck by partitioning large graphs and incorporating halo regions that enable seamless message passing across partitions. This, combined with gradient aggregation, ensures that training across partitions is equivalent to processing the entire graph at once. To remove the dependency on simulation meshes, X-MeshGraphNet constructs custom graphs directly from tessellated geometry files (e.g., STLs) by generating point clouds on the surface or volume of the object and connecting k-nearest neighbors. Additionally, our model builds multi-scale graphs by iteratively combining coarse and fine-resolution point clouds, where each level refines the previous, allowing for efficient long-range interactions. Our experiments demonstrate that X-MeshGraphNet maintains the predictive accuracy of full-graph GNNs while significantly improving scalability and flexibility. This approach eliminates the need for time-consuming mesh generation at inference, offering a practical solution for real-time simulation across a wide range of applications. The code for reproducing the results presented in this paper is available through NVIDIA Modulus.

This paper tackles the challenge of real-time 3D trajectory prediction for UAVs, which is critical for applications such as aerial surveillance and defense. Existing prediction models that rely primarily on position data struggle with accuracy, especially when UAV movements fall outside the position domain used in training. Our research identifies a gap in utilizing velocity estimates, first-order dynamics, to better capture the dynamics and enhance prediction accuracy and generalizability in any position domain. To bridge this gap, we propose a new trajectory prediction method using Gated Recurrent Units (GRUs) within sequence-based neural networks. Unlike traditional methods that rely on RNNs or transformers, this approach forecasts future velocities and positions based on historical velocity data instead of positions. This is designed to enhance prediction accuracy and scalability, overcoming challenges faced by conventional models in handling complex UAV dynamics. The methodology employs both synthetic and real-world 3D UAV trajectory data, capturing a wide range of flight patterns, speeds, and agility. Synthetic data is generated using the Gazebo simulator and PX4 Autopilot, while real-world data comes from the UZH-FPV and Mid-Air drone racing datasets. The GRU-based models significantly outperform state-of-the-art RNN approaches, with a mean square error (MSE) as low as 2 x 10^-8. Overall, our findings confirm the effectiveness of incorporating velocity data in improving the accuracy of UAV trajectory predictions across both synthetic and real-world scenarios, in and out of position data distributions. Finally, we open-source our 5000 trajectories dataset and a ROS 2 package to facilitate the integration with existing ROS-based UAV systems.

Variational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering molecules of large scale, which correspond to non-locally interacting quantum spin Hamiltonians consisting of sums of thousands or even millions of Pauli operators. In this work, we introduce scalable parallelization strategies to improve neural-network-based variational quantum Monte Carlo calculations for ab-initio quantum chemistry applications. We establish GPU-supported local energy parallelism to compute the optimization objective for Hamiltonians of potentially complex molecules. Using autoregressive sampling techniques, we demonstrate systematic improvement in wall-clock timings required to achieve CCSD baseline target energies. The performance is further enhanced by accommodating the structure of resultant spin Hamiltonians into the autoregressive sampling ordering. The algorithm achieves promising performance in comparison with the classical approximate methods and exhibits both running time and scalability advantages over existing neural-network based methods.

Existing depth estimation methods are fundamentally limited to predicting depth on discrete image grids. Such representations restrict their scalability to arbitrary output resolutions and hinder the geometric detail recovery. This paper introduces InfiniDepth, which represents depth as neural implicit fields. Through a simple yet effective local implicit decoder, we can query depth at continuous 2D coordinates, enabling arbitrary-resolution and fine-grained depth estimation. To better assess our method's capabilities, we curate a high-quality 4K synthetic benchmark from five different games, spanning diverse scenes with rich geometric and appearance details. Extensive experiments demonstrate that InfiniDepth achieves state-of-the-art performance on both synthetic and real-world benchmarks across relative and metric depth estimation tasks, particularly excelling in fine-detail regions. It also benefits the task of novel view synthesis under large viewpoint shifts, producing high-quality results with fewer holes and artifacts.

Learning to generate neural network parameters conditioned on task descriptions and architecture specifications is pivotal for advancing model adaptability and transfer learning. Existing methods especially those based on diffusion models suffer from limited scalability to large architectures, rigidity in handling varying network depths, and disjointed parameter generation that undermines inter-layer coherence. In this work, we propose IGPG (Instruction Guided Parameter Generation), an autoregressive framework that unifies parameter synthesis across diverse tasks and architectures. IGPG leverages a VQ-VAE and an autoregressive model to generate neural network parameters, conditioned on task instructions, dataset, and architecture details. By autoregressively generating neural network weights' tokens, IGPG ensures inter-layer coherence and enables efficient adaptation across models and datasets. Operating at the token level, IGPG effectively captures complex parameter distributions aggregated from a broad spectrum of pretrained models. Extensive experiments on multiple vision datasets demonstrate that IGPG consolidates diverse pretrained models into a single, flexible generative framework. The synthesized parameters achieve competitive or superior performance relative to state-of-the-art methods, especially in terms of scalability and efficiency when applied to large architectures. These results underscore ICPG potential as a powerful tool for pretrained weight retrieval, model selection, and rapid task-specific fine-tuning.

Recent NeRF methods on large-scale scenes have underlined the importance of scene decomposition for scalable NeRFs. Although achieving reasonable scalability, there are several critical problems remaining unexplored, i.e., learnable decomposition, modeling scene heterogeneity, and modeling efficiency. In this paper, we introduce Switch-NeRF++, a Heterogeneous Mixture of Hash Experts (HMoHE) network that addresses these challenges within a unified framework. It is a highly scalable NeRF that learns heterogeneous decomposition and heterogeneous NeRFs efficiently for large-scale scenes in an end-to-end manner. In our framework, a gating network learns to decomposes scenes and allocates 3D points to specialized NeRF experts. This gating network is co-optimized with the experts, by our proposed Sparsely Gated Mixture of Experts (MoE) NeRF framework. We incorporate a hash-based gating network and distinct heterogeneous hash experts. The hash-based gating efficiently learns the decomposition of the large-scale scene. The distinct heterogeneous hash experts consist of hash grids of different resolution ranges, enabling effective learning of the heterogeneous representation of different scene parts. These design choices make our framework an end-to-end and highly scalable NeRF solution for real-world large-scale scene modeling to achieve both quality and efficiency. We evaluate our accuracy and scalability on existing large-scale NeRF datasets and a new dataset with very large-scale scenes (>6.5km^2) from UrbanBIS. Extensive experiments demonstrate that our approach can be easily scaled to various large-scale scenes and achieve state-of-the-art scene rendering accuracy. Furthermore, our method exhibits significant efficiency, with an 8x acceleration in training and a 16x acceleration in rendering compared to Switch-NeRF. Codes will be released in https://github.com/MiZhenxing/Switch-NeRF.

In an era of information explosion, recommender systems are vital tools to deliver personalized recommendations for users. The key of recommender systems is to forecast users' future behaviors based on previous user-item interactions. Due to their strong expressive power of capturing high-order connectivities in user-item interaction data, recent years have witnessed a rising interest in leveraging Graph Neural Networks (GNNs) to boost the prediction performance of recommender systems. Nonetheless, classic Matrix Factorization (MF) and Deep Neural Network (DNN) approaches still play an important role in real-world large-scale recommender systems due to their scalability advantages. Despite the existence of GNN-acceleration solutions, it remains an open question whether GNN-based recommender systems can scale as efficiently as classic MF and DNN methods. In this paper, we propose a Linear-Time Graph Neural Network (LTGNN) to scale up GNN-based recommender systems to achieve comparable scalability as classic MF approaches while maintaining GNNs' powerful expressiveness for superior prediction accuracy. Extensive experiments and ablation studies are presented to validate the effectiveness and scalability of the proposed algorithm. Our implementation based on PyTorch is available.

Recommender systems are essential components of modern online platforms which presents personalized content in various domain. The traditional collaborative filtering methods depends on static user-item interaction graphs and a limited subset of similarity measures which fail to capture the changing nature of preferences of an individual. Recent graph neural network (GNN) based approaches focus on user-item bipartite graphs which do not use explicit user-user relational modelling and dynamic graph evolution during training. To address these limitations, this paper proposes a Dynamic Graph SimilarityAware Attention Graph Neural Network (DG-SA-GNN) framework that integrates dynamic user similarity graph construction with multi-similarity propagation and attention-based aggregation. The proposed architecture constructs four parallel user similarity graphs using Cosine, Jaccard, Discounted Pearson Correlation Coefficient (Discount PCC), and IPIJ similarity functions, each processed by a dedicated UserGNN module. A Graph Transformer fuses the four graph views, and a CrossAttention module refines user embeddings through interaction with item embeddings. Crucially, the graphs are reconstructed at scheduled epochs during training, enabling the model to adapt to the learned embedding space constituting the dynamic graph component. Mini-batch training with hard negative sampling improves scalability and convergence. Experiments on the MovieLens100K benchmark demonstrate that DG-SA-GNN achieves a Recall@20 of 0.162 and NDCG@20 of 0.065 which is better than the LightGCN baseline in recall. The results validate that dynamic multi-similarity graph construction coupled with attention-based fusion which produce recommendation performance

We introduce Equivariant Neural Eikonal Solvers, a novel framework that integrates Equivariant Neural Fields (ENFs) with Neural Eikonal Solvers. Our approach employs a single neural field where a unified shared backbone is conditioned on signal-specific latent variables - represented as point clouds in a Lie group - to model diverse Eikonal solutions. The ENF integration ensures equivariant mapping from these latent representations to the solution field, delivering three key benefits: enhanced representation efficiency through weight-sharing, robust geometric grounding, and solution steerability. This steerability allows transformations applied to the latent point cloud to induce predictable, geometrically meaningful modifications in the resulting Eikonal solution. By coupling these steerable representations with Physics-Informed Neural Networks (PINNs), our framework accurately models Eikonal travel-time solutions while generalizing to arbitrary Riemannian manifolds with regular group actions. This includes homogeneous spaces such as Euclidean, position-orientation, spherical, and hyperbolic manifolds. We validate our approach through applications in seismic travel-time modeling of 2D, 3D, and spherical benchmark datasets. Experimental results demonstrate superior performance, scalability, adaptability, and user controllability compared to existing Neural Operator-based Eikonal solver methods.

Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact optical, electronic, and magnetic characteristics through interactions between phonons and other quasiparticles and fields. In this study, we develop an automated first-principles workflow to calculate anharmonic phonon properties and build a comprehensive database encompassing more than 6,000 inorganic compounds. Utilizing this dataset, we train a graph neural network model to predict thermal conductivity values and spectra from structural parameters, demonstrating a scaling law in which prediction accuracy improves with increasing training data size. High-throughput screening with the model enables the identification of materials exhibiting extreme thermal conductivities -- both high and low. The resulting database offers valuable insights into the anharmonic behavior of phonons, thereby accelerating the design and development of advanced functional materials.

Numerical simulations play a critical role in design and development of engineering products and processes. Traditional computational methods, such as CFD, can provide accurate predictions but are computationally expensive, particularly for complex geometries. Several machine learning (ML) models have been proposed in the literature to significantly reduce computation time while maintaining acceptable accuracy. However, ML models often face limitations in terms of accuracy and scalability and depend on significant mesh downsampling, which can negatively affect prediction accuracy and generalization. In this work, we propose a novel ML model architecture, DoMINO (Decomposable Multi-scale Iterative Neural Operator) developed in NVIDIA Modulus to address the various challenges of machine learning based surrogate modeling of engineering simulations. DoMINO is a point cloudbased ML model that uses local geometric information to predict flow fields on discrete points. The DoMINO model is validated for the automotive aerodynamics use case using the DrivAerML dataset. Through our experiments we demonstrate the scalability, performance, accuracy and generalization of our model to both in-distribution and out-of-distribution testing samples. Moreover, the results are analyzed using a range of engineering specific metrics important for validating numerical simulations.

Scaling has been critical in improving model performance and generalization in machine learning. It involves how a model's performance changes with increases in model size or input data, as well as how efficiently computational resources are utilized to support this growth. Despite successes in other areas, the study of scaling in Neural Network Interatomic Potentials (NNIPs) remains limited. NNIPs act as surrogate models for ab initio quantum mechanical calculations. The dominant paradigm here is to incorporate many physical domain constraints into the model, such as rotational equivariance. We contend that these complex constraints inhibit the scaling ability of NNIPs, and are likely to lead to performance plateaus in the long run. In this work, we take an alternative approach and start by systematically studying NNIP scaling strategies. Our findings indicate that scaling the model through attention mechanisms is efficient and improves model expressivity. These insights motivate us to develop an NNIP architecture designed for scalability: the Efficiently Scaled Attention Interatomic Potential (EScAIP). EScAIP leverages a multi-head self-attention formulation within graph neural networks, applying attention at the neighbor-level representations. Implemented with highly-optimized attention GPU kernels, EScAIP achieves substantial gains in efficiency--at least 10x faster inference, 5x less memory usage--compared to existing NNIPs. EScAIP also achieves state-of-the-art performance on a wide range of datasets including catalysts (OC20 and OC22), molecules (SPICE), and materials (MPTrj). We emphasize that our approach should be thought of as a philosophy rather than a specific model, representing a proof-of-concept for developing general-purpose NNIPs that achieve better expressivity through scaling, and continue to scale efficiently with increased computational resources and training data.

Deep learning is widely used in wireless communications but struggles with fixed neural network sizes, which limit their adaptability in environments where the number of users and antennas varies. To overcome this, this paper introduced a generalization strategy for precoding and power allocation in scalable wireless networks. Initially, we employ an innovative approach to abstract the wireless network into a homogeneous graph. This primarily focuses on bypassing the heterogeneous features between transmitter (TX) and user entities to construct a virtual homogeneous graph serving optimization objectives, thereby enabling all nodes in the virtual graph to share the same neural network. This "TX entity" is known as a base station (BS) in cellular networks and an access point (AP) in cell-free networks. Subsequently, we design a universal graph neural network, termed the information carrying graph neural network (ICGNN), to capture and integrate information from this graph, maintaining permutation invariance. Lastly, using ICGNN as the core algorithm, we tailor the neural network's input and output for specific problem requirements and validate its performance in two scenarios: 1) in cellular networks, we develop a matrix-inverse-free multi-user multi-input multi-output (MU-MIMO) precoding scheme using the conjugate gradient (CG) method, adaptable to varying user and antenna numbers; 2) in a cell-free network, facing dynamic variations in the number of users served by APs, the number of APs serving each user, and the number of antennas per AP, we propose a universal power allocation scheme. Simulations demonstrate that the proposed approach not only significantly reduces computational complexity but also achieves, and potentially exceeds, the spectral efficiency (SE) of conventional algorithms.

This paper introduces a novel surrogate modeling framework for aerodynamic applications based on Neural Fields. The proposed approach, MARIO (Modulated Aerodynamic Resolution Invariant Operator), addresses non parametric geometric variability through an efficient shape encoding mechanism and exploits the discretization-invariant nature of Neural Fields. It enables training on significantly downsampled meshes, while maintaining consistent accuracy during full-resolution inference. These properties allow for efficient modeling of diverse flow conditions, while reducing computational cost and memory requirements compared to traditional CFD solvers and existing surrogate methods. The framework is validated on two complementary datasets that reflect industrial constraints. First, the AirfRANS dataset consists in a two-dimensional airfoil benchmark with non-parametric shape variations. Performance evaluation of MARIO on this case demonstrates an order of magnitude improvement in prediction accuracy over existing methods across velocity, pressure, and turbulent viscosity fields, while accurately capturing boundary layer phenomena and aerodynamic coefficients. Second, the NASA Common Research Model features three-dimensional pressure distributions on a full aircraft surface mesh, with parametric control surface deflections. This configuration confirms MARIO's accuracy and scalability. Benchmarking against state-of-the-art methods demonstrates that Neural Field surrogates can provide rapid and accurate aerodynamic predictions under the computational and data limitations characteristic of industrial applications.

This paper presents a modular neural image signal processing (ISP) framework that processes raw inputs and renders high-quality display-referred images. Unlike prior neural ISP designs, our method introduces a high degree of modularity, providing full control over multiple intermediate stages of the rendering process.~This modular design not only achieves high rendering accuracy but also improves scalability, debuggability, generalization to unseen cameras, and flexibility to match different user-preference styles. To demonstrate the advantages of this design, we built a user-interactive photo-editing tool that leverages our neural ISP to support diverse editing operations and picture styles. The tool is carefully engineered to take advantage of the high-quality rendering of our neural ISP and to enable unlimited post-editable re-rendering. Our method is a fully learning-based framework with variants of different capacities, all of moderate size (ranging from ~0.5 M to ~3.9 M parameters for the entire pipeline), and consistently delivers competitive qualitative and quantitative results across multiple test sets. Watch the supplemental video at: https://youtu.be/ByhQjQSjxVM

Graph neural networks (GNNs) learn to represent nodes by aggregating information from their neighbors. As GNNs increase in depth, their receptive field grows exponentially, leading to high memory costs. Several existing methods address this by sampling a small subset of nodes, scaling GNNs to much larger graphs. These methods are primarily evaluated on homophilous graphs, where neighboring nodes often share the same label. However, most of these methods rely on static heuristics that may not generalize across different graphs or tasks. We argue that the sampling method should be adaptive, adjusting to the complex structural properties of each graph. To this end, we introduce GRAPES, an adaptive sampling method that learns to identify the set of nodes crucial for training a GNN. GRAPES trains a second GNN to predict node sampling probabilities by optimizing the downstream task objective. We evaluate GRAPES on various node classification benchmarks, involving homophilous as well as heterophilous graphs. We demonstrate GRAPES' effectiveness in accuracy and scalability, particularly in multi-label heterophilous graphs. Unlike other sampling methods, GRAPES maintains high accuracy even with smaller sample sizes and, therefore, can scale to massive graphs. Our code is publicly available at https://github.com/dfdazac/grapes.

State-of-the-art Graph Neural Networks (GNNs) have limited scalability with respect to the graph and model sizes. On large graphs, increasing the model depth often means exponential expansion of the scope (i.e., receptive field). Beyond just a few layers, two fundamental challenges emerge: 1. degraded expressivity due to oversmoothing, and 2. expensive computation due to neighborhood explosion. We propose a design principle to decouple the depth and scope of GNNs -- to generate representation of a target entity (i.e., a node or an edge), we first extract a localized subgraph as the bounded-size scope, and then apply a GNN of arbitrary depth on top of the subgraph. A properly extracted subgraph consists of a small number of critical neighbors, while excluding irrelevant ones. The GNN, no matter how deep it is, smooths the local neighborhood into informative representation rather than oversmoothing the global graph into "white noise". Theoretically, decoupling improves the GNN expressive power from the perspectives of graph signal processing (GCN), function approximation (GraphSAGE) and topological learning (GIN). Empirically, on seven graphs (with up to 110M nodes) and six backbone GNN architectures, our design achieves significant accuracy improvement with orders of magnitude reduction in computation and hardware cost.

Modern neural network training relies on optimizers such as Adam and Muon which act on each weight matrix as a single object. Yet every weight matrix carries two distinct quantities -- a magnitude and a direction -- and all optimizers stepping in the matrix as a whole couple their dynamics: the directional change from an update depends on the current magnitude, while the magnitude drifts as a byproduct of learning the direction, so neither is governed directly by the learning rate. Typical training therefore leans on surrounding recipes such as weight decay and warmup to keep learning stable at scale, though these regulate the coupling only indirectly; other recent methods instead constrain the weight to a fixed-norm sphere, but add no learnable magnitude, leaving scale control to normalization layers alone. We propose Magnitude--Direction (MD) Decoupling, an optimizer modification that factorizes each weight into a fixed-norm direction on a hypersphere and learnable per-row and per-column magnitude gains, updated at separate learning rates, all while the model still sees a single fused weight tensor. The method is agnostic to the base optimizer and removes the need for weight decay and warmup. Across both Adam and Muon, MD Decoupling improves on well-tuned baselines, transfers the optimal LR across model width without retuning, and continues to help at scale on large Mixture-of-Experts (MoE) models. Treating magnitude and direction as separately controlled quantities thus yields more predictable training dynamics and a simple, broadly applicable improvement to modern optimizers.

Symbolic regression (SR) aims to discover interpretable analytical expressions that accurately describe observed data. Amortized SR promises to be much more efficient than the predominant genetic programming SR methods, but currently struggles to scale to realistic scientific complexity. We find that a key obstacle is the lack of a fast reduction of equivalent expressions to a concise normalized form. Amortized SR has addressed this with general-purpose Computer Algebra Systems (CAS) like SymPy, but the high computational cost severely limits training and inference speed. We propose SimpliPy, a rule-based simplification engine achieving a 100-fold speed-up over SymPy at comparable quality. This enables substantial improvements in amortized SR, including scalability to much larger training sets, more efficient use of the per-expression token budget, and systematic training set decontamination with respect to equivalent test expressions. We demonstrate these advantages in our Flash-ANSR framework, which achieves much better accuracy than amortized baselines (NeSymReS, E2E) on the FastSRB benchmark. Moreover, it performs on par with state-of-the-art direct optimization (PySR) while recovering more concise rather than more complex expressions with increasing inference budget.

This article reviews modern optimization methods for training neural networks with an emphasis on efficiency and scale. We present state-of-the-art optimization algorithms under a unified algorithmic template that highlights the importance of adapting to the structures in the problem. We then cover how to make these algorithms agnostic to the scale of the problem. Our exposition is intended as an introduction for both practitioners and researchers who wish to be involved in these exciting new developments.

We introduce (U)NFV, a modular neural network architecture that generalizes classical finite volume (FV) methods for solving hyperbolic conservation laws. Hyperbolic partial differential equations (PDEs) are challenging to solve, particularly conservation laws whose physically relevant solutions contain shocks and discontinuities. FV methods are widely used for their mathematical properties: convergence to entropy solutions, flow conservation, or total variation diminishing, but often lack accuracy and flexibility in complex settings. Neural Finite Volume addresses these limitations by learning update rules over extended spatial and temporal stencils while preserving conservation structure. It supports both supervised training on solution data (NFV) and unsupervised training via weak-form residual loss (UNFV). Applied to first-order conservation laws, (U)NFV achieves up to 10x lower error than Godunov's method, outperforms ENO/WENO, and rivals discontinuous Galerkin solvers with far less complexity. On traffic modeling problems, both from PDEs and from experimental highway data, (U)NFV captures nonlinear wave dynamics with significantly higher fidelity and scalability than traditional FV approaches.

Graph neural networks (GNNs) have demonstrated superior performance in collaborative recommendation through their ability to conduct high-order representation smoothing, effectively capturing structural information within users' interaction patterns. However, existing GNN paradigms face significant challenges in scalability and robustness when handling large-scale, noisy, and real-world datasets. To address these challenges, we present LightGNN, a lightweight and distillation-based GNN pruning framework designed to substantially reduce model complexity while preserving essential collaboration modeling capabilities. Our LightGNN framework introduces a computationally efficient pruning module that adaptively identifies and removes redundant edges and embedding entries for model compression. The framework is guided by a resource-friendly hierarchical knowledge distillation objective, whose intermediate layer augments the observed graph to maintain performance, particularly in high-rate compression scenarios. Extensive experiments on public datasets demonstrate LightGNN's effectiveness, significantly improving both computational efficiency and recommendation accuracy. Notably, LightGNN achieves an 80% reduction in edge count and 90% reduction in embedding entries while maintaining performance comparable to more complex state-of-the-art baselines. The implementation of our LightGNN framework is available at the github repository: https://github.com/HKUDS/LightGNN.

Neural Radiance Field (NeRF) has shown impressive performance in novel view synthesis via implicit scene representation. However, it usually suffers from poor scalability as requiring densely sampled images for each new scene. Several studies have attempted to mitigate this problem by integrating Multi-View Stereo (MVS) technique into NeRF while they still entail a cumbersome fine-tuning process for new scenes. Notably, the rendering quality will drop severely without this fine-tuning process and the errors mainly appear around the high-frequency features. In the light of this observation, we design WaveNeRF, which integrates wavelet frequency decomposition into MVS and NeRF to achieve generalizable yet high-quality synthesis without any per-scene optimization. To preserve high-frequency information when generating 3D feature volumes, WaveNeRF builds Multi-View Stereo in the Wavelet domain by integrating the discrete wavelet transform into the classical cascade MVS, which disentangles high-frequency information explicitly. With that, disentangled frequency features can be injected into classic NeRF via a novel hybrid neural renderer to yield faithful high-frequency details, and an intuitive frequency-guided sampling strategy can be designed to suppress artifacts around high-frequency regions. Extensive experiments over three widely studied benchmarks show that WaveNeRF achieves superior generalizable radiance field modeling when only given three images as input.

Spiking neural networks have significant potential utility in robotics due to their high energy efficiency on specialized hardware, but proof-of-concept implementations have not yet typically achieved competitive performance or capability with conventional approaches. In this paper, we tackle one of the key practical challenges of scalability by introducing a novel modular ensemble network approach, where compact, localized spiking networks each learn and are solely responsible for recognizing places in a local region of the environment only. This modular approach creates a highly scalable system. However, it comes with a high-performance cost where a lack of global regularization at deployment time leads to hyperactive neurons that erroneously respond to places outside their learned region. Our second contribution introduces a regularization approach that detects and removes these problematic hyperactive neurons during the initial environmental learning phase. We evaluate this new scalable modular system on benchmark localization datasets Nordland and Oxford RobotCar, with comparisons to standard techniques NetVLAD, DenseVLAD, and SAD, and a previous spiking neural network system. Our system substantially outperforms the previous SNN system on its small dataset, but also maintains performance on 27 times larger benchmark datasets where the operation of the previous system is computationally infeasible, and performs competitively with the conventional localization systems.

The current dominant paradigm in sensorimotor control, whether imitation or reinforcement learning, is to train policies directly in raw action spaces such as torque, joint angle, or end-effector position. This forces the agent to make decisions individually at each timestep in training, and hence, limits the scalability to continuous, high-dimensional, and long-horizon tasks. In contrast, research in classical robotics has, for a long time, exploited dynamical systems as a policy representation to learn robot behaviors via demonstrations. These techniques, however, lack the flexibility and generalizability provided by deep learning or reinforcement learning and have remained under-explored in such settings. In this work, we begin to close this gap and embed the structure of a dynamical system into deep neural network-based policies by reparameterizing action spaces via second-order differential equations. We propose Neural Dynamic Policies (NDPs) that make predictions in trajectory distribution space as opposed to prior policy learning methods where actions represent the raw control space. The embedded structure allows end-to-end policy learning for both reinforcement and imitation learning setups. We show that NDPs outperform the prior state-of-the-art in terms of either efficiency or performance across several robotic control tasks for both imitation and reinforcement learning setups. Project video and code are available at https://shikharbahl.github.io/neural-dynamic-policies/

Neural Implicit Representation (NIR) has recently gained significant attention due to its remarkable ability to encode complex and high-dimensional data into representation space and easily reconstruct it through a trainable mapping function. However, NIR methods assume a one-to-one mapping between the target data and representation models regardless of data relevancy or similarity. This results in poor generalization over multiple complex data and limits their efficiency and scalability. Motivated by continual learning, this work investigates how to accumulate and transfer neural implicit representations for multiple complex video data over sequential encoding sessions. To overcome the limitation of NIR, we propose a novel method, Progressive Fourier Neural Representation (PFNR), that aims to find an adaptive and compact sub-module in Fourier space to encode videos in each training session. This sparsified neural encoding allows the neural network to hold free weights, enabling an improved adaptation for future videos. In addition, when learning a representation for a new video, PFNR transfers the representation of previous videos with frozen weights. This design allows the model to continuously accumulate high-quality neural representations for multiple videos while ensuring lossless decoding that perfectly preserves the learned representations for previous videos. We validate our PFNR method on the UVG8/17 and DAVIS50 video sequence benchmarks and achieve impressive performance gains over strong continual learning baselines. The PFNR code is available at https://github.com/ihaeyong/PFNR.git.

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.

We present VCNAC, a variable channel neural audio codec. Our approach features a single encoder and decoder parametrization that enables native inference for different channel setups, from mono speech to cinematic 5.1 channel surround audio. Channel compatibility objectives ensure that multi-channel content maintains perceptual quality when decoded to fewer channels. The shared representation enables training of generative language models on a single set of codebooks while supporting inference-time scalability across modalities and channel configurations. Evaluation using objective spatial audio metrics and subjective listening tests demonstrates that our unified approach maintains high reconstruction quality across mono, stereo, and surround audio configurations.

Graphs provide a natural language for relational data in chemistry, biology and optimisation. Graph neural networks (GNNs) have driven much of the recent progress in learning from such data through message passing, a single primitive that generalises convolution and attention. Quantum counterparts have been proposed, but with limited connection to message passing and few guarantees on performance or scalability. More broadly, the trainability of variational quantum circuits is a recognised bottleneck for their wide applicability, and pre-training has emerged as one way to address it. Yet for a quantum model to be useful, it must offer expressivity guarantees along with demonstrable scalability. Here we show how a quantum graph neural network can be built to perform message passing, to be permutation equivariant, and to sit at a chosen level of the Weisfeiler-Leman hierarchy, the standard measure of how finely a model can tell graphs apart. We show that, as for classical GNNs, the training can be done first on small graph instances, allowing for a pre-training that can mitigate usual training issues, and its output can be read out at a cost that stays low as the graph grows. We validate the framework in large-scale simulations of up to 56 qubits across three datasets, on synthetic graphs that ordinary message passing cannot separate, on molecular property prediction, and on the travelling salesperson problem. Our framework opens a path for near-term quantum algorithms with theoretical guarantees and practical scalability, bringing the principles of graph learning into quantum circuit design.

Recent Super-Resolution~(SR) methods mainly adopt Transformers for their strong long-range modeling capability and exceptional representational capacity. However, most SR Transformers rely heavily on relative positional bias~(RPB), which prevents them from leveraging hardware-efficient attention kernels such as FlashAttention. This limitation imposes a prohibitive computational burden during both training and inference, severely restricting attempts to scale SR Transformers by enlarging the training patch size or the self-attention window. Consequently, unlike other domains that actively exploit the inherent scalability of Transformers, SR Transformers remain heavily focused on effectively utilizing limited receptive fields. In this paper, we propose Rank-factorized Implicit Neural Bias~(RIB), an alternative to RPB that enables FlashAttention in SR Transformers. Specifically, RIB approximates positional bias using low-rank implicit neural representations and concatenates them with pixel content tokens in a channel-wise manner, turning the element-wise bias addition in attention score computation into a dot-product operation. Further, we introduce a convolutional local attention and a cyclic window strategy to fully leverage the advantages of long-range interactions enabled by RIB and FlashAttention. We enlarge the window size up to 96times96 while jointly scaling the training patch size and the dataset size, maximizing the benefits of Transformers in the SR task. As a result, our network achieves 35.63\,dB PSNR on Urban100times2, while reducing training and inference time by 2.1times and 2.9times, respectively, compared to the RPB-based SR Transformer~(PFT).

This paper presents MetricGrids, a novel grid-based neural representation that combines elementary metric grids in various metric spaces to approximate complex nonlinear signals. While grid-based representations are widely adopted for their efficiency and scalability, the existing feature grids with linear indexing for continuous-space points can only provide degenerate linear latent space representations, and such representations cannot be adequately compensated to represent complex nonlinear signals by the following compact decoder. To address this problem while keeping the simplicity of a regular grid structure, our approach builds upon the standard grid-based paradigm by constructing multiple elementary metric grids as high-order terms to approximate complex nonlinearities, following the Taylor expansion principle. Furthermore, we enhance model compactness with hash encoding based on different sparsities of the grids to prevent detrimental hash collisions, and a high-order extrapolation decoder to reduce explicit grid storage requirements. experimental results on both 2D and 3D reconstructions demonstrate the superior fitting and rendering accuracy of the proposed method across diverse signal types, validating its robustness and generalizability. Code is available at https://github.com/wangshu31/MetricGrids}{https://github.com/wangshu31/MetricGrids.

Recurrent neural networks (RNNs) are central to sequence modeling tasks, yet their high computational complexity poses challenges for scalability and real-time deployment. Traditional pruning techniques, predominantly based on weight magnitudes, often overlook the intrinsic structural properties of these networks. We introduce a novel framework that models RNNs as partially ordered sets (posets) and constructs corresponding dependency lattices. By identifying meet irreducible neurons, our lattice-based pruning algorithm selectively retains critical connections while eliminating redundant ones. The method is implemented using both binary and continuous-valued adjacency matrices to capture different aspects of network connectivity. Evaluated on the MNIST dataset, our approach exhibits a clear trade-off between sparsity and classification accuracy. Moderate pruning maintains accuracy above 98%, while aggressive pruning achieves higher sparsity with only a modest performance decline. Unlike conventional magnitude-based pruning, our method leverages the structural organization of RNNs, resulting in more effective preservation of functional connectivity and improved efficiency in multilayer networks with top-down feedback. The proposed lattice-based pruning framework offers a rigorous and scalable approach for reducing RNN complexity while sustaining robust performance, paving the way for more efficient hierarchical models in both machine learning and computational neuroscience.

Recent research in medical image analysis with deep learning almost exclusively focuses on grid- or voxel-based data representations. We challenge this common choice by introducing MedFuncta, a modality-agnostic continuous data representation based on neural fields. We demonstrate how to scale neural fields from single instances to large datasets by exploiting redundancy in medical signals and by applying an efficient meta-learning approach with a context reduction scheme. We further address the spectral bias in commonly used SIREN activations, by introducing an omega_0-schedule, improving reconstruction quality and convergence speed. We validate our proposed approach on a large variety of medical signals of different dimensions and modalities (1D: ECG; 2D: Chest X-ray, Retinal OCT, Fundus Camera, Dermatoscope, Colon Histopathology, Cell Microscopy; 3D: Brain MRI, Lung CT) and successfully demonstrate that we can solve relevant downstream tasks on these representations. We additionally release a large-scale dataset of > 550k annotated neural fields to promote research in this direction.

With the emergence of neural audio codecs, which encode multiple streams of discrete tokens from audio, large language models have recently gained attention as a promising approach for zero-shot Text-to-Speech (TTS) synthesis. Despite the ongoing rush towards scaling paradigms, audio tokenization ironically amplifies the scalability challenge, stemming from its long sequence length and the complexity of modelling the multiple sequences. To mitigate these issues, we present CLaM-TTS that employs a probabilistic residual vector quantization to (1) achieve superior compression in the token length, and (2) allow a language model to generate multiple tokens at once, thereby eliminating the need for cascaded modeling to handle the number of token streams. Our experimental results demonstrate that CLaM-TTS is better than or comparable to state-of-the-art neural codec-based TTS models regarding naturalness, intelligibility, speaker similarity, and inference speed. In addition, we examine the impact of the pretraining extent of the language models and their text tokenization strategies on performances.

Sequential learning paradigms pose challenges for gradient-based deep learning due to difficulties incorporating new data and retaining prior knowledge. While Gaussian processes elegantly tackle these problems, they struggle with scalability and handling rich inputs, such as images. To address these issues, we introduce a technique that converts neural networks from weight space to function space, through a dual parameterization. Our parameterization offers: (i) a way to scale function-space methods to large data sets via sparsification, (ii) retention of prior knowledge when access to past data is limited, and (iii) a mechanism to incorporate new data without retraining. Our experiments demonstrate that we can retain knowledge in continual learning and incorporate new data efficiently. We further show its strengths in uncertainty quantification and guiding exploration in model-based RL. Further information and code is available on the project website.

Aligning a template to 3D human point clouds is a long-standing problem crucial for tasks like animation, reconstruction, and enabling supervised learning pipelines. Recent data-driven methods leverage predicted surface correspondences. However, they are not robust to varied poses, identities, or noise. In contrast, industrial solutions often rely on expensive manual annotations or multi-view capturing systems. Recently, neural fields have shown promising results. Still, their purely data-driven and extrinsic nature does not incorporate any guidance toward the target surface, often resulting in a trivial misalignment of the template registration. Currently, no method can be considered the standard for 3D Human registration, limiting the scalability of downstream applications. In this work, we propose a neural scalable registration method, NSR, a pipeline that, for the first time, generalizes and scales across thousands of shapes and more than ten different data sources. Our essential contribution is NICP, an ICP-style self-supervised task tailored to neural fields. NSR takes a few seconds, is self-supervised, and works out of the box on pre-trained neural fields. NSR combines NICP with a localized neural field trained on a large MoCap dataset, achieving the state of the art over public benchmarks. The release of our code and checkpoints provides a powerful tool useful for many downstream tasks like dataset alignments, cleaning, or asset animation.

Recently, neural network (NN)-based image compression studies have actively been made and has shown impressive performance in comparison to traditional methods. However, most of the works have focused on non-scalable image compression (single-layer coding) while spatially scalable image compression has drawn less attention although it has many applications. In this paper, we propose a novel NN-based spatially scalable image compression method, called COMPASS, which supports arbitrary-scale spatial scalability. Our proposed COMPASS has a very flexible structure where the number of layers and their respective scale factors can be arbitrarily determined during inference. To reduce the spatial redundancy between adjacent layers for arbitrary scale factors, our COMPASS adopts an inter-layer arbitrary scale prediction method, called LIFF, based on implicit neural representation. We propose a combined RD loss function to effectively train multiple layers. Experimental results show that our COMPASS achieves BD-rate gain of -58.33% and -47.17% at maximum compared to SHVC and the state-of-the-art NN-based spatially scalable image compression method, respectively, for various combinations of scale factors. Our COMPASS also shows comparable or even better coding efficiency than the single-layer coding for various scale factors.

The backpropagation algorithm has long been the canonical training method for neural networks. Modern paradigms are implicitly optimized for it, and numerous guidelines exist to ensure its proper use. Recently, synthetic gradients methods -where the error gradient is only roughly approximated - have garnered interest. These methods not only better portray how biological brains are learning, but also open new computational possibilities, such as updating layers asynchronously. Even so, they have failed to scale past simple tasks like MNIST or CIFAR-10. This is in part due to a lack of standards, leading to ill-suited models and practices forbidding such methods from performing to the best of their abilities. In this work, we focus on direct feedback alignment and present a set of best practices justified by observations of the alignment angles. We characterize a bottleneck effect that prevents alignment in narrow layers, and hypothesize it may explain why feedback alignment methods have yet to scale to large convolutional networks.

Bayesian neural learning feature a rigorous approach to estimation and uncertainty quantification via the posterior distribution of weights that represent knowledge of the neural network. This not only provides point estimates of optimal set of weights but also the ability to quantify uncertainty in decision making using the posterior distribution. Markov chain Monte Carlo (MCMC) techniques are typically used to obtain sample-based estimates of the posterior distribution. However, these techniques face challenges in convergence and scalability, particularly in settings with large datasets and network architectures. This paper address these challenges in two ways. First, parallel tempering is used used to explore multiple modes of the posterior distribution and implemented in multi-core computing architecture. Second, we make within-chain sampling schemes more efficient by using Langevin gradient information in forming Metropolis-Hastings proposal distributions. We demonstrate the techniques using time series prediction and pattern classification applications. The results show that the method not only improves the computational time, but provides better prediction or decision making capabilities when compared to related methods.

The very challenging task of learning solution operators of PDEs on arbitrary domains accurately and efficiently is of vital importance to engineering and industrial simulations. Despite the existence of many operator learning algorithms to approximate such PDEs, we find that accurate models are not necessarily computationally efficient and vice versa. We address this issue by proposing a geometry aware operator transformer (GAOT) for learning PDEs on arbitrary domains. GAOT combines novel multiscale attentional graph neural operator encoders and decoders, together with geometry embeddings and (vision) transformer processors to accurately map information about the domain and the inputs into a robust approximation of the PDE solution. Multiple innovations in the implementation of GAOT also ensure computational efficiency and scalability. We demonstrate this significant gain in both accuracy and efficiency of GAOT over several baselines on a large number of learning tasks from a diverse set of PDEs, including achieving state of the art performance on a large scale three-dimensional industrial CFD dataset.

Fault-tolerant quantum computers offer the promise of dramatically improving machine learning through speed-ups in computation or improved model scalability. In the near-term, however, the benefits of quantum machine learning are not so clear. Understanding expressibility and trainability of quantum models-and quantum neural networks in particular-requires further investigation. In this work, we use tools from information geometry to define a notion of expressibility for quantum and classical models. The effective dimension, which depends on the Fisher information, is used to prove a novel generalisation bound and establish a robust measure of expressibility. We show that quantum neural networks are able to achieve a significantly better effective dimension than comparable classical neural networks. To then assess the trainability of quantum models, we connect the Fisher information spectrum to barren plateaus, the problem of vanishing gradients. Importantly, certain quantum neural networks can show resilience to this phenomenon and train faster than classical models due to their favourable optimisation landscapes, captured by a more evenly spread Fisher information spectrum. Our work is the first to demonstrate that well-designed quantum neural networks offer an advantage over classical neural networks through a higher effective dimension and faster training ability, which we verify on real quantum hardware.

Graph neural networks have become one of the most important techniques to solve machine learning problems on graph-structured data. Recent work on vertex classification proposed deep and distributed learning models to achieve high performance and scalability. However, we find that the feature vectors of benchmark datasets are already quite informative for the classification task, and the graph structure only provides a means to denoise the data. In this paper, we develop a theoretical framework based on graph signal processing for analyzing graph neural networks. Our results indicate that graph neural networks only perform low-pass filtering on feature vectors and do not have the non-linear manifold learning property. We further investigate their resilience to feature noise and propose some insights on GCN-based graph neural network design.

Large language models (LLMs) have demonstrated remarkable abilities in representation learning for program synthesis and understanding tasks. The quality of the learned representations appears to be dictated by the neural scaling laws as a function of the number of model parameters and observations, while imposing upper bounds on the model performance by the amount of available data and compute, which is costly. In this study, we attempt to render the training of LLMs for program synthesis more efficient by unifying four key components: (1) model architectures, (2) learning methods, (3) infill sampling, and, (4) data distributions. Specifically, for the model architecture, we attempt to unify encoder and decoder-based models into a single prefix-LM. For learning methods, (i) causal language modeling, (ii) span corruption, (iii) infilling are unified into a simple learning algorithm. For infill sampling, we explore the claim of a "free lunch" hypothesis. For data distributions, the effect of a mixture distribution of programming and natural languages on model performance is explored. We conduct a comprehensive series of empirical experiments on 1B LLMs, for which failures and successes of this exploration are distilled into four lessons. We will provide a final recipe for training and release CodeGen2 models in size 1B, 3.7B, 7B, and, 16B parameters, along with the training framework as open-source: https://github.com/salesforce/CodeGen2.

Weight sharing promises to make neural architecture search (NAS) tractable even on commodity hardware. Existing methods in this space rely on a diverse set of heuristics to design and train the shared-weight backbone network, a.k.a. the super-net. Since heuristics and hyperparameters substantially vary across different methods, a fair comparison between them can only be achieved by systematically analyzing the influence of these factors. In this paper, we therefore provide a systematic evaluation of the heuristics and hyperparameters that are frequently employed by weight-sharing NAS algorithms. Our analysis uncovers that some commonly-used heuristics for super-net training negatively impact the correlation between super-net and stand-alone performance, and evidences the strong influence of certain hyperparameters and architectural choices. Our code and experiments set a strong and reproducible baseline that future works can build on.

Graph neural networks (GNNs) have achieved remarkable success across a wide range of applications, such as recommendation, drug discovery, and question answering. Behind the success of GNNs lies the backpropagation (BP) algorithm, which is the de facto standard for training deep neural networks (NNs). However, despite its effectiveness, BP imposes several constraints, which are not only biologically implausible, but also limit the scalability, parallelism, and flexibility in learning NNs. Examples of such constraints include storage of neural activities computed in the forward pass for use in the subsequent backward pass, and the dependence of parameter updates on non-local signals. To address these limitations, the forward-forward algorithm (FF) was recently proposed as an alternative to BP in the image classification domain, which trains NNs by performing two forward passes over positive and negative data. Inspired by this advance, we propose ForwardGNN in this work, a new forward learning procedure for GNNs, which avoids the constraints imposed by BP via an effective layer-wise local forward training. ForwardGNN extends the original FF to deal with graph data and GNNs, and makes it possible to operate without generating negative inputs (hence no longer forward-forward). Further, ForwardGNN enables each layer to learn from both the bottom-up and top-down signals without relying on the backpropagation of errors. Extensive experiments on real-world datasets show the effectiveness and generality of the proposed forward graph learning framework. We release our code at https://github.com/facebookresearch/forwardgnn.

Neural Radiance Field (NeRF) has achieved substantial progress in novel view synthesis given multi-view images. Recently, some works have attempted to train a NeRF from a single image with 3D priors. They mainly focus on a limited field of view with a few occlusions, which greatly limits their scalability to real-world 360-degree panoramic scenarios with large-size occlusions. In this paper, we present PERF, a 360-degree novel view synthesis framework that trains a panoramic neural radiance field from a single panorama. Notably, PERF allows 3D roaming in a complex scene without expensive and tedious image collection. To achieve this goal, we propose a novel collaborative RGBD inpainting method and a progressive inpainting-and-erasing method to lift up a 360-degree 2D scene to a 3D scene. Specifically, we first predict a panoramic depth map as initialization given a single panorama and reconstruct visible 3D regions with volume rendering. Then we introduce a collaborative RGBD inpainting approach into a NeRF for completing RGB images and depth maps from random views, which is derived from an RGB Stable Diffusion model and a monocular depth estimator. Finally, we introduce an inpainting-and-erasing strategy to avoid inconsistent geometry between a newly-sampled view and reference views. The two components are integrated into the learning of NeRFs in a unified optimization framework and achieve promising results. Extensive experiments on Replica and a new dataset PERF-in-the-wild demonstrate the superiority of our PERF over state-of-the-art methods. Our PERF can be widely used for real-world applications, such as panorama-to-3D, text-to-3D, and 3D scene stylization applications. Project page and code are available at https://perf-project.github.io/ and https://github.com/perf-project/PeRF.

Artificial neural networks have become a staple computing technique in many fields. Yet, they present fundamental differences with classical computing hardware in the way they process information. Photonic implementations of neural network architectures potentially offer fundamental advantages over their electronic counterparts in terms of speed, processing parallelism, scalability and energy efficiency. Scalable and high performance photonic neural networks (PNNs) have been demonstrated, yet they remain scarce. In this work, we study the performance of such a scalable, fully parallel and autonomous PNN based on a large area vertical-cavity surface-emitting laser (LA-VCSEL). We show how the performance varies with different physical parameters, namely, injection wavelength, injection power, and bias current. Furthermore, we link these physical parameters to the general computational measures of consistency and dimensionality. We present a general method of gauging dimensionality in high dimensional nonlinear systems subject to noise, which could be applied to many systems in the context of neuromorphic computing. Our work will inform future implementations of spatially multiplexed VCSEL PNNs.

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

This study presents an innovative approach for predicting cryptocurrency time series, specifically focusing on Bitcoin, Ethereum, and Litecoin. The methodology integrates the use of technical indicators, a Performer neural network, and BiLSTM (Bidirectional Long Short-Term Memory) to capture temporal dynamics and extract significant features from raw cryptocurrency data. The application of technical indicators, such facilitates the extraction of intricate patterns, momentum, volatility, and trends. The Performer neural network, employing Fast Attention Via positive Orthogonal Random features (FAVOR+), has demonstrated superior computational efficiency and scalability compared to the traditional Multi-head attention mechanism in Transformer models. Additionally, the integration of BiLSTM in the feedforward network enhances the model's capacity to capture temporal dynamics in the data, processing it in both forward and backward directions. This is particularly advantageous for time series data where past and future data points can influence the current state. The proposed method has been applied to the hourly and daily timeframes of the major cryptocurrencies and its performance has been benchmarked against other methods documented in the literature. The results underscore the potential of the proposed method to outperform existing models, marking a significant progression in the field of cryptocurrency price prediction.

In recent years, microservices have gained widespread adoption in IT operations due to their scalability, maintenance, and flexibility. However, it becomes challenging for site reliability engineers (SREs) to pinpoint the root cause due to the complex relationships in microservices when facing system malfunctions. Previous research employed structured learning methods (e.g., PC-algorithm) to establish causal relationships and derive root causes from causal graphs. Nevertheless, they ignored the temporal order of time series data and failed to leverage the rich information inherent in the temporal relationships. For instance, in cases where there is a sudden spike in CPU utilization, it can lead to an increase in latency for other microservices. However, in this scenario, the anomaly in CPU utilization occurs before the latency increase, rather than simultaneously. As a result, the PC-algorithm fails to capture such characteristics. To address these challenges, we propose RUN, a novel approach for root cause analysis using neural Granger causal discovery with contrastive learning. RUN enhances the backbone encoder by integrating contextual information from time series, and leverages a time series forecasting model to conduct neural Granger causal discovery. In addition, RUN incorporates Pagerank with a personalization vector to efficiently recommend the top-k root causes. Extensive experiments conducted on the synthetic and real-world microservice-based datasets demonstrate that RUN noticeably outperforms the state-of-the-art root cause analysis methods. Moreover, we provide an analysis scenario for the sock-shop case to showcase the practicality and efficacy of RUN in microservice-based applications. Our code is publicly available at https://github.com/zmlin1998/RUN.

Designing dialog tutors has been challenging as it involves modeling the diverse and complex pedagogical strategies employed by human tutors. Although there have been significant recent advances in neural conversational systems using large language models (LLMs) and growth in available dialog corpora, dialog tutoring has largely remained unaffected by these advances. In this paper, we rigorously analyze various generative language models on two dialog tutoring datasets for language learning using automatic and human evaluations to understand the new opportunities brought by these advances as well as the challenges we must overcome to build models that would be usable in real educational settings. We find that although current approaches can model tutoring in constrained learning scenarios when the number of concepts to be taught and possible teacher strategies are small, they perform poorly in less constrained scenarios. Our human quality evaluation shows that both models and ground-truth annotations exhibit low performance in terms of equitable tutoring, which measures learning opportunities for students and how engaging the dialog is. To understand the behavior of our models in a real tutoring setting, we conduct a user study using expert annotators and find a significantly large number of model reasoning errors in 45% of conversations. Finally, we connect our findings to outline future work.

Deep learning (DL) has proven to be a highly effective approach for developing models in diverse contexts, including visual perception, speech recognition, and machine translation. However, the end-to-end process for applying DL is not trivial. It requires grappling with problem formulation and context understanding, data engineering, model development, deployment, continuous monitoring and maintenance, and so on. Moreover, each of these steps typically relies heavily on humans, in terms of both knowledge and interactions, which impedes the further advancement and democratization of DL. Consequently, in response to these issues, a new field has emerged over the last few years: automated deep learning (AutoDL). This endeavor seeks to minimize the need for human involvement and is best known for its achievements in neural architecture search (NAS), a topic that has been the focus of several surveys. That stated, NAS is not the be-all and end-all of AutoDL. Accordingly, this review adopts an overarching perspective, examining research efforts into automation across the entirety of an archetypal DL workflow. In so doing, this work also proposes a comprehensive set of ten criteria by which to assess existing work in both individual publications and broader research areas. These criteria are: novelty, solution quality, efficiency, stability, interpretability, reproducibility, engineering quality, scalability, generalizability, and eco-friendliness. Thus, ultimately, this review provides an evaluative overview of AutoDL in the early 2020s, identifying where future opportunities for progress may exist.