Mikhail Belkin

Neil Mallinar, James B. Simon, Amirhesam Abedsoltan et al.

The practical success of overparameterized neural networks has motivated the recent scientific study of interpolating methods, which perfectly fit their training data. Certain interpolating methods, including neural networks, can fit noisy training data without catastrophically bad test performance, in defiance of standard intuitions from statistical learning theory. Aiming to explain this, a body of recent work has studied benign overfitting, a phenomenon where some interpolating methods approach Bayes optimality, even in the presence of noise. In this work we argue that while benign overfitting has been instructive and fruitful to study, many real interpolating methods like neural networks do not fit benignly: modest noise in the training set causes nonzero (but non-infinite) excess risk at test time, implying these models are neither benign nor catastrophic but rather fall in an intermediate regime. We call this intermediate regime tempered overfitting, and we initiate its systematic study. We first explore this phenomenon in the context of kernel (ridge) regression (KR) by obtaining conditions on the ridge parameter and kernel eigenspectrum under which KR exhibits each of the three behaviors. We find that kernels with powerlaw spectra, including Laplace kernels and ReLU neural tangent kernels, exhibit tempered overfitting. We then empirically study deep neural networks through the lens of our taxonomy, and find that those trained to interpolation are tempered, while those stopped early are benign. We hope our work leads to a more refined understanding of overfitting in modern learning.

Libin Zhu, Chaoyue Liu, Adityanarayanan Radhakrishnan et al.

In this paper, we first present an explanation regarding the common occurrence of spikes in the training loss when neural networks are trained with stochastic gradient descent (SGD). We provide evidence that the spikes in the training loss of SGD are "catapults", an optimization phenomenon originally observed in GD with large learning rates in [Lewkowycz et al. 2020]. We empirically show that these catapults occur in a low-dimensional subspace spanned by the top eigenvectors of the tangent kernel, for both GD and SGD. Second, we posit an explanation for how catapults lead to better generalization by demonstrating that catapults promote feature learning by increasing alignment with the Average Gradient Outer Product (AGOP) of the true predictor. Furthermore, we demonstrate that a smaller batch size in SGD induces a larger number of catapults, thereby improving AGOP alignment and test performance.

Chaoyue Liu, Dmitriy Drusvyatskiy, Mikhail Belkin et al.

Modern machine learning paradigms, such as deep learning, occur in or close to the interpolation regime, wherein the number of model parameters is much larger than the number of data samples. In this work, we propose a regularity condition within the interpolation regime which endows the stochastic gradient method with the same worst-case iteration complexity as the deterministic gradient method, while using only a single sampled gradient (or a minibatch) in each iteration. In contrast, all existing guarantees require the stochastic gradient method to take small steps, thereby resulting in a much slower linear rate of convergence. Finally, we demonstrate that our condition holds when training sufficiently wide feedforward neural networks with a linear output layer.

Amirhesam Abedsoltan, Mikhail Belkin, Parthe Pandit

Recent studies indicate that kernel machines can often perform similarly or better than deep neural networks (DNNs) on small datasets. The interest in kernel machines has been additionally bolstered by the discovery of their equivalence to wide neural networks in certain regimes. However, a key feature of DNNs is their ability to scale the model size and training data size independently, whereas in traditional kernel machines model size is tied to data size. Because of this coupling, scaling kernel machines to large data has been computationally challenging. In this paper, we provide a way forward for constructing large-scale general kernel models, which are a generalization of kernel machines that decouples the model and data, allowing training on large datasets. Specifically, we introduce EigenPro 3.0, an algorithm based on projected dual preconditioned SGD and show scaling to model and data sizes which have not been possible with existing kernel methods.

Adityanarayanan Radhakrishnan, Daniel Beaglehole, Parthe Pandit et al.

In recent years neural networks have achieved impressive results on many technological and scientific tasks. Yet, the mechanism through which these models automatically select features, or patterns in data, for prediction remains unclear. Identifying such a mechanism is key to advancing performance and interpretability of neural networks and promoting reliable adoption of these models in scientific applications. In this paper, we identify and characterize the mechanism through which deep fully connected neural networks learn features. We posit the Deep Neural Feature Ansatz, which states that neural feature learning occurs by implementing the average gradient outer product to up-weight features strongly related to model output. Our ansatz sheds light on various deep learning phenomena including emergence of spurious features and simplicity biases and how pruning networks can increase performance, the "lottery ticket hypothesis." Moreover, the mechanism identified in our work leads to a backpropagation-free method for feature learning with any machine learning model. To demonstrate the effectiveness of this feature learning mechanism, we use it to enable feature learning in classical, non-feature learning models known as kernel machines and show that the resulting models, which we refer to as Recursive Feature Machines, achieve state-of-the-art performance on tabular data.

Adityanarayanan Radhakrishnan, Mikhail Belkin, Caroline Uhler

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

Libin Zhu, Chaoyue Liu, Adityanarayanan Radhakrishnan et al.

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

Daniel Beaglehole, Mikhail Belkin, Parthe Pandit

``Benign overfitting'', the ability of certain algorithms to interpolate noisy training data and yet perform well out-of-sample, has been a topic of considerable recent interest. We show, using a fixed design setup, that an important class of predictors, kernel machines with translation-invariant kernels, does not exhibit benign overfitting in fixed dimensions. In particular, the estimated predictor does not converge to the ground truth with increasing sample size, for any non-zero regression function and any (even adaptive) bandwidth selection. To prove these results, we give exact expressions for the generalization error, and its decomposition in terms of an approximation error and an estimation error that elicits a trade-off based on the selection of the kernel bandwidth. Our results apply to commonly used translation-invariant kernels such as Gaussian, Laplace, and Cauchy.

Arindam Banerjee, Pedro Cisneros-Velarde, Libin Zhu et al.

We consider the problem of optimization of deep learning models with smooth activation functions. While there exist influential results on the problem from the ``near initialization'' perspective, we shed considerable new light on the problem. In particular, we make two key technical contributions for such models with $L$ layers, $m$ width, and $σ_0^2$ initialization variance. First, for suitable $σ_0^2$, we establish a $O(\frac{\text{poly}(L)}{\sqrt{m}})$ upper bound on the spectral norm of the Hessian of such models, considerably sharpening prior results. Second, we introduce a new analysis of optimization based on Restricted Strong Convexity (RSC) which holds as long as the squared norm of the average gradient of predictors is $Ω(\frac{\text{poly}(L)}{\sqrt{m}})$ for the square loss. We also present results for more general losses. The RSC based analysis does not need the ``near initialization" perspective and guarantees geometric convergence for gradient descent (GD). To the best of our knowledge, ours is the first result on establishing geometric convergence of GD based on RSC for deep learning models, thus becoming an alternative sufficient condition for convergence that does not depend on the widely-used Neural Tangent Kernel (NTK). We share preliminary experimental results supporting our theoretical advances.

Like Hui, Mikhail Belkin, Stephen Wright

Nearly all practical neural models for classification are trained using cross-entropy loss. Yet this ubiquitous choice is supported by little theoretical or empirical evidence. Recent work (Hui & Belkin, 2020) suggests that training using the (rescaled) square loss is often superior in terms of the classification accuracy. In this paper we propose the "squentropy" loss, which is the sum of two terms: the cross-entropy loss and the average square loss over the incorrect classes. We provide an extensive set of experiments on multi-class classification problems showing that the squentropy loss outperforms both the pure cross entropy and rescaled square losses in terms of the classification accuracy. We also demonstrate that it provides significantly better model calibration than either of these alternative losses and, furthermore, has less variance with respect to the random initialization. Additionally, in contrast to the square loss, squentropy loss can typically be trained using exactly the same optimization parameters, including the learning rate, as the standard cross-entropy loss, making it a true "plug-and-play" replacement. Finally, unlike the rescaled square loss, multiclass squentropy contains no parameters that need to be adjusted.

Nikhil Ghosh, Mikhail Belkin

In this work we establish an algorithm and distribution independent non-asymptotic trade-off between the model size, excess test loss, and training loss of linear predictors. Specifically, we show that models that perform well on the test data (have low excess loss) are either "classical" -- have training loss close to the noise level, or are "modern" -- have a much larger number of parameters compared to the minimum needed to fit the training data exactly. We also provide a more precise asymptotic analysis when the limiting spectral distribution of the whitened features is Marchenko-Pastur. Remarkably, while the Marchenko-Pastur analysis is far more precise near the interpolation peak, where the number of parameters is just enough to fit the training data, it coincides exactly with the distribution independent bound as the level of overparametrization increases.

Chaoyue Liu, Libin Zhu, Mikhail Belkin

Wide neural networks with linear output layer have been shown to be near-linear, and to have near-constant neural tangent kernel (NTK), in a region containing the optimization path of gradient descent. These findings seem counter-intuitive since in general neural networks are highly complex models. Why does a linear structure emerge when the networks become wide? In this work, we provide a new perspective on this "transition to linearity" by considering a neural network as an assembly model recursively built from a set of sub-models corresponding to individual neurons. In this view, we show that the linearity of wide neural networks is, in fact, an emerging property of assembling a large number of diverse "weak" sub-models, none of which dominate the assembly.

Chaoyue Liu, Amirhesam Abedsoltan, Mikhail Belkin

When random label noise is added to a training dataset, the prediction error of a neural network on a label-noise-free test dataset initially improves during early training but eventually deteriorates, following a U-shaped dependence on training time. This behaviour is believed to be a result of neural networks learning the pattern of clean data first and fitting the noise later in the training, a phenomenon that we refer to as clean-priority learning. In this study, we aim to explore the learning dynamics underlying this phenomenon. We theoretically demonstrate that, in the early stage of training, the update direction of gradient descent is determined by the clean subset of training data, leaving the noisy subset has minimal to no impact, resulting in a prioritization of clean learning. Moreover, we show both theoretically and experimentally, as the clean-priority learning goes on, the dominance of the gradients of clean samples over those of noisy samples diminishes, and finally results in a termination of the clean-priority learning and fitting of the noisy samples.

Libin Zhu, Chaoyue Liu, Mikhail Belkin

In this paper we show that feedforward neural networks corresponding to arbitrary directed acyclic graphs undergo transition to linearity as their "width" approaches infinity. The width of these general networks is characterized by the minimum in-degree of their neurons, except for the input and first layers. Our results identify the mathematical structure underlying transition to linearity and generalize a number of recent works aimed at characterizing transition to linearity or constancy of the Neural Tangent Kernel for standard architectures.

Xueyuan Zhou, Mikhail Belkin

In manifold learning, algorithms based on graph Laplacians constructed from data have received considerable attention both in practical applications and theoretical analysis. In particular, the convergence of graph Laplacians obtained from sampled data to certain continuous operators has become an active research topic recently. Most of the existing work has been done under the assumption that the data is sampled from a manifold without boundary or that the functions of interests are evaluated at a point away from the boundary. However, the question of boundary behavior is of considerable practical and theoretical interest. In this paper we provide an analysis of the behavior of graph Laplacians at a point near or on the boundary, discuss their convergence rates and their implications and provide some numerical results. It turns out that while points near the boundary occupy only a small part of the total volume of a manifold, the behavior of graph Laplacian there has different scaling properties from its behavior elsewhere on the manifold, with global effects on the whole manifold, an observation with potentially important implications for the general problem of learning on manifolds.

Marcel Tomàs Bernal, Neil Rohit Mallinar, Mikhail Belkin

Grokking occurs when a model achieves high training accuracy but generalization to unseen test points happens long after that. This phenomenon was initially observed on a class of algebraic problems, such as learning modular arithmetic (Power et al., 2022). We study grokking on algebraic tasks in a class of feature learning kernels via the Recursive Feature Machine (RFM) algorithm (Radhakrishnan et al., 2024), which iteratively updates feature matrices through the Average Gradient Outer Product (AGOP) of an estimator in order to learn task-relevant features. Our main experimental finding is that generalization occurs only when a certain symmetry in the training set is broken. Furthermore, we empirically show that RFM generalizes by recovering the underlying invariance group action inherent in the data. We find that the learned feature matrices encode specific elements of the invariance group, explaining the dependence of generalization on symmetry.

Libin Zhu, Parthe Pandit, Mikhail Belkin

Randomly initialized wide neural networks transition to linear functions of weights as the width grows, in a ball of radius $O(1)$ around initialization. A necessary condition for this result is that all layers of the network are wide enough, i.e., all widths tend to infinity. However, the transition to linearity breaks down when this infinite width assumption is violated. In this work we show that linear networks with a bottleneck layer learn bilinear functions of the weights, in a ball of radius $O(1)$ around initialization. In general, for $B-1$ bottleneck layers, the network is a degree $B$ multilinear function of weights. Importantly, the degree only depends on the number of bottlenecks and not the total depth of the network.

Neil Mallinar, Daniel Beaglehole, Libin Zhu et al.

Neural networks trained to solve modular arithmetic tasks exhibit grokking, a phenomenon where the test accuracy starts improving long after the model achieves 100% training accuracy in the training process. It is often taken as an example of "emergence", where model ability manifests sharply through a phase transition. In this work, we show that the phenomenon of grokking is not specific to neural networks nor to gradient descent-based optimization. Specifically, we show that this phenomenon occurs when learning modular arithmetic with Recursive Feature Machines (RFM), an iterative algorithm that uses the Average Gradient Outer Product (AGOP) to enable task-specific feature learning with general machine learning models. When used in conjunction with kernel machines, iterating RFM results in a fast transition from random, near zero, test accuracy to perfect test accuracy. This transition cannot be predicted from the training loss, which is identically zero, nor from the test loss, which remains constant in initial iterations. Instead, as we show, the transition is completely determined by feature learning: RFM gradually learns block-circulant features to solve modular arithmetic. Paralleling the results for RFM, we show that neural networks that solve modular arithmetic also learn block-circulant features. Furthermore, we present theoretical evidence that RFM uses such block-circulant features to implement the Fourier Multiplication Algorithm, which prior work posited as the generalizing solution neural networks learn on these tasks. Our results demonstrate that emergence can result purely from learning task-relevant features and is not specific to neural architectures nor gradient descent-based optimization methods. Furthermore, our work provides more evidence for AGOP as a key mechanism for feature learning in neural networks.

James B. Simon, Dhruva Karkada, Nikhil Ghosh et al.

In our era of enormous neural networks, empirical progress has been driven by the philosophy that more is better. Recent deep learning practice has found repeatedly that larger model size, more data, and more computation (resulting in lower training loss) improves performance. In this paper, we give theoretical backing to these empirical observations by showing that these three properties hold in random feature (RF) regression, a class of models equivalent to shallow networks with only the last layer trained. Concretely, we first show that the test risk of RF regression decreases monotonically with both the number of features and the number of samples, provided the ridge penalty is tuned optimally. In particular, this implies that infinite width RF architectures are preferable to those of any finite width. We then proceed to demonstrate that, for a large class of tasks characterized by powerlaw eigenstructure, training to near-zero training loss is obligatory: near-optimal performance can only be achieved when the training error is much smaller than the test error. Grounding our theory in real-world data, we find empirically that standard computer vision tasks with convolutional neural tangent kernels clearly fall into this class. Taken together, our results tell a simple, testable story of the benefits of overparameterization, overfitting, and more data in random feature models.

Mikhail Menschikov, Matvey Iskornev, Alexander Kharitonov et al.

We introduce PersonalAI 2.0 (PAI-2), a novel framework, designed to enhance large language model (LLM) based systems through integration of external knowledge graphs (KG). The proposed approach addresses key limitations of existing Graph Retrieval-Augmented Generation (GraphRAG) methods by incorporating a dynamic, multistage query processing pipeline. The central point of PAI-2 design is its ability to perform adaptive, iterative information search, guided by extracted entities, matched graph vertices and generated clue-queries. Conducted evaluation over six benchmarks (Natural Questions, TriviaQA, HotpotQA, 2WikiMultihopQA, MuSiQue and DiaASQ) demonstrates improvement in factual correctness of generating answers compared to analogues methods (LightRAG, RAPTOR, and HippoRAG 2). PAI-2 achieves 4% average gain by LLM-as-a-Judge across four benchmarks, reflecting its effectiveness in reducing hallucination rates and increasing precision. We show that use of graph traversal algorithms (e.g. BeamSearch, WaterCircles) gain superior results compared to standard flatten retriever on average 6%, while enabled search plan enhancement mechanism gain 18% boost compared to disabled one by LLM-as-a-Judge across six datasets. In addition, ablation study reveals that PAI-2 achieves the SOTA result on MINE-1 benchmark, achieving 89% information-retention score, using LLMs from 7-14B tiers. Collectively, these findings underscore the potential of PAI-2 to serve as a foundational model for next-generation personalized AI applications, requiring scalable, context-aware knowledge representation and reasoning capabilities.

Parsa Mirtaheri, Mikhail Belkin

Large language models (LLMs) can produce chains of thought (CoT) that do not accurately reflect the actual factors driving their answers. In multiple-choice settings with an injected hint favoring a particular option, models may shift their final answer toward the hinted option and produce a CoT that rationalizes the response without acknowledging the hint - an instance of motivated reasoning. We study this phenomenon across multiple LLM families and datasets demonstrating that motivated reasoning can be identified by probing internal activations even in cases when it cannot be easily determined from CoT. Using supervised probes trained on the model's residual stream, we show that (i) pre-generation probes, applied before any CoT tokens are generated, predict motivated reasoning as well as a LLM-based CoT monitor that accesses the full CoT trace, and (ii) post-generation probes, applied after CoT generation, outperform the same monitor. Together, these results show that motivated reasoning is detected more reliably from internal representations than from CoT monitoring. Moreover, pre-generation probing can flag motivated behavior early, potentially avoiding unnecessary generation.

Brandon Hsu, Daniel Beaglehole, Adityanarayanan Radhakrishnan et al.

Linear activation steering is a powerful approach for eliciting the capabilities of large language models and specializing their behavior using limited labeled data. While effective, existing methods often apply a fixed steering strength to all tokens, resulting in inconsistent steering quality across diverse input prompts. In this work, we introduce Contextual Linear Activation Steering (CLAS), a method that dynamically adapts linear activation steering to context-dependent steering strengths. Across eleven steering benchmarks and four model families, it consistently outperforms standard linear activation steering and matches or exceeds the performance of ReFT and LoRA in settings with limited labeled data. We therefore propose CLAS as a scalable, interpretable, and accurate method for specializing and steering large language models.

Daniel Beaglehole, Peter Súkeník, Marco Mondelli et al.

Deep Neural Collapse (DNC) refers to the surprisingly rigid structure of the data representations in the final layers of Deep Neural Networks (DNNs). Though the phenomenon has been measured in a variety of settings, its emergence is typically explained via data-agnostic approaches, such as the unconstrained features model. In this work, we introduce a data-dependent setting where DNC forms due to feature learning through the average gradient outer product (AGOP). The AGOP is defined with respect to a learned predictor and is equal to the uncentered covariance matrix of its input-output gradients averaged over the training dataset. The Deep Recursive Feature Machine (Deep RFM) is a method that constructs a neural network by iteratively mapping the data with the AGOP and applying an untrained random feature map. We demonstrate empirically that DNC occurs in Deep RFM across standard settings as a consequence of the projection with the AGOP matrix computed at each layer. Further, we theoretically explain DNC in Deep RFM in an asymptotic setting and as a result of kernel learning. We then provide evidence that this mechanism holds for neural networks more generally. In particular, we show that the right singular vectors and values of the weights can be responsible for the majority of within-class variability collapse for DNNs trained in the feature learning regime. As observed in recent work, this singular structure is highly correlated with that of the AGOP.

Deqing Fu, Tianyi Zhou, Mikhail Belkin et al.

Language models trained on natural text learn to represent numbers using periodic features with dominant periods at $T=2, 5, 10$. In this paper, we identify a two-tiered hierarchy of these features: while Transformers, Linear RNNs, LSTMs, and classical word embeddings trained in different ways all learn features that have period-$T$ spikes in the Fourier domain, only some learn geometrically separable features that can be used to linearly classify a number mod-$T$. To explain this incongruity, we prove that Fourier domain sparsity is necessary but not sufficient for mod-$T$ geometric separability. Empirically, we investigate when model training yields geometrically separable features, finding that the data, architecture, optimizer, and tokenizer all play key roles. In particular, we identify two different routes through which models can acquire geometrically separable features: they can learn them from complementary co-occurrence signals in general language data, including text-number co-occurrence and cross-number interaction, or from multi-token (but not single-token) addition problems. Overall, our results highlight the phenomenon of convergent evolution in feature learning: A diverse range of models learn similar features from different training signals.

Yijiang River Dong, Hongzhou Lin, Mikhail Belkin et al.

Mitigating the retention of sensitive or private information in large language models is essential for enhancing privacy and safety. Existing unlearning methods, like Gradient Ascent and Negative Preference Optimization, directly tune models to remove unwanted information. However, these methods often become unstable because they fine-tune by maximizing cross-entropy loss, which is the opposite of traditional loss minimization in learning. This reversal creates instability, especially on larger datasets, as the model struggles to balance unlearning with maintaining language capacity, leading to over-unlearning. In this paper, we introduce UnDIAL (Unlearning via Self-Distillation on Adjusted Logits), a novel and robust unlearning method. Our approach leverages self-distillation to adjust logits and selectively reduce the influence of targeted tokens. This technique ensures smooth convergence and avoids catastrophic forgetting, even in challenging unlearning tasks with large datasets and sequential unlearning requests. Extensive experiments show that UnDIAL can achieve both robustness in unlearning and scalability while maintaining stable training dynamics and resilience to hyperparameter tuning.

Adityanarayanan Radhakrishnan, Mikhail Belkin, Dmitriy Drusvyatskiy

A fundamental problem in machine learning is to understand how neural networks make accurate predictions, while seemingly bypassing the curse of dimensionality. A possible explanation is that common training algorithms for neural networks implicitly perform dimensionality reduction - a process called feature learning. Recent work posited that the effects of feature learning can be elicited from a classical statistical estimator called the average gradient outer product (AGOP). The authors proposed Recursive Feature Machines (RFMs) as an algorithm that explicitly performs feature learning by alternating between (1) reweighting the feature vectors by the AGOP and (2) learning the prediction function in the transformed space. In this work, we develop the first theoretical guarantees for how RFM performs dimensionality reduction by focusing on the class of overparametrized problems arising in sparse linear regression and low-rank matrix recovery. Specifically, we show that RFM restricted to linear models (lin-RFM) generalizes the well-studied Iteratively Reweighted Least Squares (IRLS) algorithm. Our results shed light on the connection between feature learning in neural networks and classical sparse recovery algorithms. In addition, we provide an implementation of lin-RFM that scales to matrices with millions of missing entries. Our implementation is faster than the standard IRLS algorithm as it is SVD-free. It also outperforms deep linear networks for sparse linear regression and low-rank matrix completion.

Amirhesam Abedsoltan, Huaqing Zhang, Kaiyue Wen et al.

Large language models (LLMs) exhibit remarkable task generalization, solving tasks they were never explicitly trained on with only a few demonstrations. This raises a fundamental question: When can learning from a small set of tasks generalize to a large task family? In this paper, we investigate task generalization through the lens of autoregressive compositional structure, where each task is a composition of $T$ operations, and each operation is among a finite family of $D$ subtasks. This yields a total class of size $D^T$. We first show that generalization to all $D^T$ tasks is theoretically achievable by training on only $\widetilde{O}(D)$ tasks. Empirically, we demonstrate that Transformers achieve such exponential task generalization on sparse parity functions via In-context Learning (ICL) and chain-of-thought (CoT) reasoning. We further show generalization in arithmetic and translation, beyond parity functions.

Daniel Beaglehole, Adityanarayanan Radhakrishnan, Enric Boix-Adserà et al.

Modern AI models contain much of human knowledge, yet understanding of their internal representation of this knowledge remains elusive. Characterizing the structure and properties of this representation will lead to improvements in model capabilities and development of effective safeguards. Building on recent advances in feature learning, we develop an effective, scalable approach for extracting linear representations of general concepts in large-scale AI models (language models, vision-language models, and reasoning models). We show how these representations enable model steering, through which we expose vulnerabilities, mitigate misaligned behaviors, and improve model capabilities. Additionally, we demonstrate that concept representations are remarkably transferable across human languages and combinable to enable multi-concept steering. Through quantitative analysis across hundreds of concepts, we find that newer, larger models are more steerable and steering can improve model capabilities beyond standard prompting. We show how concept representations are effective for monitoring misaligned content (hallucinations, toxic content). We demonstrate that predictive models built using concept representations are more accurate for monitoring misaligned content than using models that judge outputs directly. Together, our results illustrate the power of using internal representations to map the knowledge in AI models, advance AI safety, and improve model capabilities.

Amirhesam Abedsoltan, Adityanarayanan Radhakrishnan, Jingfeng Wu et al.

Transformers exhibit In-Context Learning (ICL), where these models solve new tasks by using examples in the prompt without additional training. In our work, we identify and analyze two key components of ICL: (1) context-scaling, where model performance improves as the number of in-context examples increases and (2) task-scaling, where model performance improves as the number of pre-training tasks increases. While transformers are capable of both context-scaling and task-scaling, we empirically show that standard Multi-Layer Perceptrons (MLPs) with vectorized input are only capable of task-scaling. To understand how transformers are capable of context-scaling, we first propose a significantly simplified transformer architecture without key, query, value weights. We show that it performs ICL comparably to the original GPT-2 model in various statistical learning tasks including linear regression, teacher-student settings. Furthermore, a single block of our simplified transformer can be viewed as data dependent feature map followed by an MLP. This feature map on its own is a powerful predictor that is capable of context-scaling but is not capable of task-scaling. We show empirically that concatenating the output of this feature map with vectorized data as an input to MLPs enables both context-scaling and task-scaling. This finding provides a simple setting to study context and task-scaling for ICL.

Amirhesam Abedsoltan, Parthe Pandit, Luis Rademacher et al.

Kernel methods are a popular class of nonlinear predictive models in machine learning. Scalable algorithms for learning kernel models need to be iterative in nature, but convergence can be slow due to poor conditioning. Spectral preconditioning is an important tool to speed-up the convergence of such iterative algorithms for training kernel models. However computing and storing a spectral preconditioner can be expensive which can lead to large computational and storage overheads, precluding the application of kernel methods to problems with large datasets. A Nystrom approximation of the spectral preconditioner is often cheaper to compute and store, and has demonstrated success in practical applications. In this paper we analyze the trade-offs of using such an approximated preconditioner. Specifically, we show that a sample of logarithmic size (as a function of the size of the dataset) enables the Nystrom-based approximated preconditioner to accelerate gradient descent nearly as well as the exact preconditioner, while also reducing the computational and storage overheads.

Daniel Beaglehole, David Holzmüller, Adityanarayanan Radhakrishnan et al.

Inference from tabular data, collections of continuous and categorical variables organized into matrices, is a foundation for modern technology and science. Yet, in contrast to the explosive changes in the rest of AI, the best practice for these predictive tasks has been relatively unchanged and is still primarily based on variations of Gradient Boosted Decision Trees (GBDTs). Very recently, there has been renewed interest in developing state-of-the-art methods for tabular data based on recent developments in neural networks and feature learning methods. In this work, we introduce xRFM, an algorithm that combines feature learning kernel machines with a tree structure to both adapt to the local structure of the data and scale to essentially unlimited amounts of training data. We show that compared to $31$ other methods, including recently introduced tabular foundation models (TabPFNv2) and GBDTs, xRFM achieves best performance across $100$ regression datasets and is competitive to the best methods across $200$ classification datasets outperforming GBDTs. Additionally, xRFM provides interpretability natively through the Average Gradient Outer Product.

Akash Kumar, Mikhail Belkin, Parthe Pandit

Recent advances in machine learning have led to increased interest in reproducing kernel Banach spaces (RKBS) as a more general framework that extends beyond reproducing kernel Hilbert spaces (RKHS). These works have resulted in the formulation of representer theorems under several regularized learning schemes. However, little is known about an optimization method that encompasses these results in this setting. This paper addresses a learning problem on Banach spaces endowed with a reproducing kernel, focusing on efficient optimization within RKBS. To tackle this challenge, we propose an algorithm based on mirror descent (MDA). Our approach involves an iterative method that employs gradient steps in the dual space of the Banach space using the reproducing kernel. We analyze the convergence properties of our algorithm under various assumptions and establish two types of results: first, we identify conditions under which a linear convergence rate is achievable, akin to optimization in the Euclidean setting, and provide a proof of the linear rate; second, we demonstrate a standard convergence rate in a constrained setting. Moreover, to instantiate this algorithm in practice, we introduce a novel family of RKBSs with $p$-norm ($p \neq 2$), characterized by both an explicit dual map and a kernel.

Enric Boix-Adsera, Neil Mallinar, James B. Simon et al.

It is a central challenge in deep learning to understand how neural networks learn representations. A leading approach is the Neural Feature Ansatz (NFA) (Radhakrishnan et al. 2024), a conjectured mechanism for how feature learning occurs. Although the NFA is empirically validated, it is an educated guess and lacks a theoretical basis, and thus it is unclear when it might fail, and how to improve it. In this paper, we take a first-principles approach to understanding why this observation holds, and when it does not. We use first-order optimality conditions to derive the Features at Convergence Theorem (FACT), an alternative to the NFA that (a) obtains greater agreement with learned features at convergence, (b) explains why the NFA holds in most settings, and (c) captures essential feature learning phenomena in neural networks such as grokking behavior in modular arithmetic and phase transitions in learning sparse parities, similarly to the NFA. Thus, our results unify theoretical first-order optimality analyses of neural networks with the empirically-driven NFA literature, and provide a principled alternative that provably and empirically holds at convergence.

Amirhesam Abedsoltan, Siyuan Ma, Parthe Pandit et al.

Classical kernel machines have historically faced significant challenges in scaling to large datasets and model sizes--a key ingredient that has driven the success of neural networks. In this paper, we present a new methodology for building kernel machines that can scale efficiently with both data size and model size. Our algorithm introduces delayed projections to Preconditioned Stochastic Gradient Descent (PSGD) allowing the training of much larger models than was previously feasible, pushing the practical limits of kernel-based learning. We validate our algorithm, EigenPro4, across multiple datasets, demonstrating drastic training speed up over the existing methods while maintaining comparable or better classification accuracy.

Qingsong Wang, Mikhail Belkin, Yusu Wang

Guiding unconditional diffusion models typically requires either retraining with conditional inputs or per-step gradient computations (e.g., classifier-based guidance), both of which incur substantial computational overhead. We present a general recipe for efficiently steering unconditional diffusion {without gradient guidance during inference}, enabling fast controllable generation. Our approach is built on two observations about diffusion model structure: Noise Alignment: even in early, highly corrupted stages, coarse semantic steering is possible using a lightweight, offline-computed guidance signal, avoiding any per-step or per-sample gradients. Transferable concept vectors: a concept direction in activation space once learned transfers across both {timesteps} and {samples}; the same fixed steering vector learned near low noise level remains effective when injected at intermediate noise levels for every generation trajectory, providing refined conditional control with efficiency. Such concept directions can be efficiently and reliably identified via Recursive Feature Machine (RFM), a light-weight backpropagation-free feature learning method. Experiments on CIFAR-10, ImageNet, and CelebA demonstrate improved accuracy/quality over gradient-based guidance, while achieving significant inference speedups.

Akash Kumar, Rahul Parhi, Mikhail Belkin

Recent works have characterized the function-space inductive bias of infinite-width bounded-norm single-hidden-layer neural networks as a kind of bounded-variation-type space. This novel neural network Banach space encompasses many classical multivariate function spaces, including certain Sobolev spaces and the spectral Barron spaces. Notably, this Banach space also includes functions that exhibit less classical regularity, such as those that only vary in a few directions. On bounded domains, it is well-established that the Gaussian reproducing kernel Hilbert space (RKHS) strictly embeds into this Banach space, demonstrating a clear gap between the Gaussian RKHS and the neural network Banach space. It turns out that when investigating these spaces on unbounded domains, e.g., all of $\mathbb{R}^d$, the story is fundamentally different. We establish the following fundamental result: Certain functions that lie in the Gaussian RKHS have infinite norm in the neural network Banach space. This provides a nontrivial gap between kernel methods and neural networks by exhibiting functions that kernel methods easily represent, whereas neural networks cannot.

Daniel Beaglehole, Adityanarayanan Radhakrishnan, Parthe Pandit et al.

Understanding the mechanism of how convolutional neural networks learn features from image data is a fundamental problem in machine learning and computer vision. In this work, we identify such a mechanism. We posit the Convolutional Neural Feature Ansatz, which states that covariances of filters in any convolutional layer are proportional to the average gradient outer product (AGOP) taken with respect to patches of the input to that layer. We present extensive empirical evidence for our ansatz, including identifying high correlation between covariances of filters and patch-based AGOPs for convolutional layers in standard neural architectures, such as AlexNet, VGG, and ResNets pre-trained on ImageNet. We also provide supporting theoretical evidence. We then demonstrate the generality of our result by using the patch-based AGOP to enable deep feature learning in convolutional kernel machines. We refer to the resulting algorithm as (Deep) ConvRFM and show that our algorithm recovers similar features to deep convolutional networks including the notable emergence of edge detectors. Moreover, we find that Deep ConvRFM overcomes previously identified limitations of convolutional kernels, such as their inability to adapt to local signals in images and, as a result, leads to sizable performance improvement over fixed convolutional kernels.

Like Hui, Mikhail Belkin, Preetum Nakkiran

The recent work of Papyan, Han, & Donoho (2020) presented an intriguing "Neural Collapse" phenomenon, showing a structural property of interpolating classifiers in the late stage of training. This opened a rich area of exploration studying this phenomenon. Our motivation is to study the upper limits of this research program: How far will understanding Neural Collapse take us in understanding deep learning? First, we investigate its role in generalization. We refine the Neural Collapse conjecture into two separate conjectures: collapse on the train set (an optimization property) and collapse on the test distribution (a generalization property). We find that while Neural Collapse often occurs on the train set, it does not occur on the test set. We thus conclude that Neural Collapse is primarily an optimization phenomenon, with as-yet-unclear connections to generalization. Second, we investigate the role of Neural Collapse in feature learning. We show simple, realistic experiments where training longer leads to worse last-layer features, as measured by transfer-performance on a downstream task. This suggests that neural collapse is not always desirable for representation learning, as previously claimed. Finally, we give preliminary evidence of a "cascading collapse" phenomenon, wherein some form of Neural Collapse occurs not only for the last layer, but in earlier layers as well. We hope our work encourages the community to continue the rich line of Neural Collapse research, while also considering its inherent limitations.

Yuan Cao, Zixiang Chen, Mikhail Belkin et al.

Modern neural networks often have great expressive power and can be trained to overfit the training data, while still achieving a good test performance. This phenomenon is referred to as "benign overfitting". Recently, there emerges a line of works studying "benign overfitting" from the theoretical perspective. However, they are limited to linear models or kernel/random feature models, and there is still a lack of theoretical understanding about when and how benign overfitting occurs in neural networks. In this paper, we study the benign overfitting phenomenon in training a two-layer convolutional neural network (CNN). We show that when the signal-to-noise ratio satisfies a certain condition, a two-layer CNN trained by gradient descent can achieve arbitrarily small training and test loss. On the other hand, when this condition does not hold, overfitting becomes harmful and the obtained CNN can only achieve a constant level test loss. These together demonstrate a sharp phase transition between benign overfitting and harmful overfitting, driven by the signal-to-noise ratio. To the best of our knowledge, this is the first work that precisely characterizes the conditions under which benign overfitting can occur in training convolutional neural networks.

Adityanarayanan Radhakrishnan, Mikhail Belkin, Caroline Uhler

Establishing a fast rate of convergence for optimization methods is crucial to their applicability in practice. With the increasing popularity of deep learning over the past decade, stochastic gradient descent and its adaptive variants (e.g. Adagrad, Adam, etc.) have become prominent methods of choice for machine learning practitioners. While a large number of works have demonstrated that these first order optimization methods can achieve sub-linear or linear convergence, we establish local quadratic convergence for stochastic gradient descent with adaptive step size for problems such as matrix inversion.

Adityanarayanan Radhakrishnan, George Stefanakis, Mikhail Belkin et al.

Matrix completion problems arise in many applications including recommendation systems, computer vision, and genomics. Increasingly larger neural networks have been successful in many of these applications, but at considerable computational costs. Remarkably, taking the width of a neural network to infinity allows for improved computational performance. In this work, we develop an infinite width neural network framework for matrix completion that is simple, fast, and flexible. Simplicity and speed come from the connection between the infinite width limit of neural networks and kernels known as neural tangent kernels (NTK). In particular, we derive the NTK for fully connected and convolutional neural networks for matrix completion. The flexibility stems from a feature prior, which allows encoding relationships between coordinates of the target matrix, akin to semi-supervised learning. The effectiveness of our framework is demonstrated through competitive results for virtual drug screening and image inpainting/reconstruction. We also provide an implementation in Python to make our framework accessible on standard hardware to a broad audience.

Mikhail Belkin

In the past decade the mathematical theory of machine learning has lagged far behind the triumphs of deep neural networks on practical challenges. However, the gap between theory and practice is gradually starting to close. In this paper I will attempt to assemble some pieces of the remarkable and still incomplete mathematical mosaic emerging from the efforts to understand the foundations of deep learning. The two key themes will be interpolation, and its sibling, over-parameterization. Interpolation corresponds to fitting data, even noisy data, exactly. Over-parameterization enables interpolation and provides flexibility to select a right interpolating model. As we will see, just as a physical prism separates colors mixed within a ray of light, the figurative prism of interpolation helps to disentangle generalization and optimization properties within the complex picture of modern Machine Learning. This article is written with belief and hope that clearer understanding of these issues brings us a step closer toward a general theory of deep learning and machine learning.

Yuan Cao, Quanquan Gu, Mikhail Belkin

Modern machine learning systems such as deep neural networks are often highly over-parameterized so that they can fit the noisy training data exactly, yet they can still achieve small test errors in practice. In this paper, we study this "benign overfitting" phenomenon of the maximum margin classifier for linear classification problems. Specifically, we consider data generated from sub-Gaussian mixtures, and provide a tight risk bound for the maximum margin linear classifier in the over-parameterized setting. Our results precisely characterize the condition under which benign overfitting can occur in linear classification problems, and improve on previous work. They also have direct implications for over-parameterized logistic regression.

Chaoyue Liu, Libin Zhu, Mikhail Belkin

The goal of this work is to shed light on the remarkable phenomenon of transition to linearity of certain neural networks as their width approaches infinity. We show that the transition to linearity of the model and, equivalently, constancy of the (neural) tangent kernel (NTK) result from the scaling properties of the norm of the Hessian matrix of the network as a function of the network width. We present a general framework for understanding the constancy of the tangent kernel via Hessian scaling applicable to the standard classes of neural networks. Our analysis provides a new perspective on the phenomenon of constant tangent kernel, which is different from the widely accepted "lazy training". Furthermore, we show that the transition to linearity is not a general property of wide neural networks and does not hold when the last layer of the network is non-linear. It is also not necessary for successful optimization by gradient descent.

Adityanarayanan Radhakrishnan, Mikhail Belkin, Caroline Uhler

The Polyak-Lojasiewicz (PL) inequality is a sufficient condition for establishing linear convergence of gradient descent, even in non-convex settings. While several recent works use a PL-based analysis to establish linear convergence of stochastic gradient descent methods, the question remains as to whether a similar analysis can be conducted for more general optimization methods. In this work, we present a PL-based analysis for linear convergence of generalized mirror descent (GMD), a generalization of mirror descent with a possibly time-dependent mirror. GMD subsumes popular first order optimization methods including gradient descent, mirror descent, and preconditioned gradient descent methods such as Adagrad. Since the standard PL analysis cannot be extended naturally from GMD to stochastic GMD, we present a Taylor-series based analysis to establish sufficient conditions for linear convergence of stochastic GMD. As a corollary, our result establishes sufficient conditions and provides learning rates for linear convergence of stochastic mirror descent and Adagrad. Lastly, for functions that are locally PL*, our analysis implies existence of an interpolating solution and convergence of GMD to this solution.

Lin Chen, Yifei Min, Mikhail Belkin et al.

This paper explores the generalization loss of linear regression in variably parameterized families of models, both under-parameterized and over-parameterized. We show that the generalization curve can have an arbitrary number of peaks, and moreover, locations of those peaks can be explicitly controlled. Our results highlight the fact that both classical U-shaped generalization curve and the recently observed double descent curve are not intrinsic properties of the model family. Instead, their emergence is due to the interaction between the properties of the data and the inductive biases of learning algorithms.

Like Hui, Mikhail Belkin

Modern neural architectures for classification tasks are trained using the cross-entropy loss, which is widely believed to be empirically superior to the square loss. In this work we provide evidence indicating that this belief may not be well-founded. We explore several major neural architectures and a range of standard benchmark datasets for NLP, automatic speech recognition (ASR) and computer vision tasks to show that these architectures, with the same hyper-parameter settings as reported in the literature, perform comparably or better when trained with the square loss, even after equalizing computational resources. Indeed, we observe that the square loss produces better results in the dominant majority of NLP and ASR experiments. Cross-entropy appears to have a slight edge on computer vision tasks. We argue that there is little compelling empirical or theoretical evidence indicating a clear-cut advantage to the cross-entropy loss. Indeed, in our experiments, performance on nearly all non-vision tasks can be improved, sometimes significantly, by switching to the square loss. Furthermore, training with square loss appears to be less sensitive to the randomness in initialization. We posit that training using the square loss for classification needs to be a part of best practices of modern deep learning on equal footing with cross-entropy.

Vidya Muthukumar, Adhyyan Narang, Vignesh Subramanian et al.

We compare classification and regression tasks in an overparameterized linear model with Gaussian features. On the one hand, we show that with sufficient overparameterization all training points are support vectors: solutions obtained by least-squares minimum-norm interpolation, typically used for regression, are identical to those produced by the hard-margin support vector machine (SVM) that minimizes the hinge loss, typically used for training classifiers. On the other hand, we show that there exist regimes where these interpolating solutions generalize well when evaluated by the 0-1 test loss function, but do not generalize if evaluated by the square loss function, i.e. they approach the null risk. Our results demonstrate the very different roles and properties of loss functions used at the training phase (optimization) and the testing phase (generalization).

Chaoyue Liu, Libin Zhu, Mikhail Belkin

The success of deep learning is due, to a large extent, to the remarkable effectiveness of gradient-based optimization methods applied to large neural networks. The purpose of this work is to propose a modern view and a general mathematical framework for loss landscapes and efficient optimization in over-parameterized machine learning models and systems of non-linear equations, a setting that includes over-parameterized deep neural networks. Our starting observation is that optimization problems corresponding to such systems are generally not convex, even locally. We argue that instead they satisfy PL$^*$, a variant of the Polyak-Lojasiewicz condition on most (but not all) of the parameter space, which guarantees both the existence of solutions and efficient optimization by (stochastic) gradient descent (SGD/GD). The PL$^*$ condition of these systems is closely related to the condition number of the tangent kernel associated to a non-linear system showing how a PL$^*$-based non-linear theory parallels classical analyses of over-parameterized linear equations. We show that wide neural networks satisfy the PL$^*$ condition, which explains the (S)GD convergence to a global minimum. Finally we propose a relaxation of the PL$^*$ condition applicable to "almost" over-parameterized systems.

Adityanarayanan Radhakrishnan, Mikhail Belkin, Caroline Uhler

Identifying computational mechanisms for memorization and retrieval of data is a long-standing problem at the intersection of machine learning and neuroscience. Our main finding is that standard overparameterized deep neural networks trained using standard optimization methods implement such a mechanism for real-valued data. Empirically, we show that: (1) overparameterized autoencoders store training samples as attractors, and thus, iterating the learned map leads to sample recovery; (2) the same mechanism allows for encoding sequences of examples, and serves as an even more efficient mechanism for memory than autoencoding. Theoretically, we prove that when trained on a single example, autoencoders store the example as an attractor. Lastly, by treating a sequence encoder as a composition of maps, we prove that sequence encoding provides a more efficient mechanism for memory than autoencoding.