Daily Papers

In recent years, several results in the supervised learning setting suggested that classical statistical learning-theoretic measures, such as VC dimension, do not adequately explain the performance of deep learning models which prompted a slew of work in the infinite-width and iteration regimes. However, there is little theoretical explanation for the success of neural networks beyond the supervised setting. In this paper we argue that, under some distributional assumptions, classical learning-theoretic measures can sufficiently explain generalization for graph neural networks in the transductive setting. In particular, we provide a rigorous analysis of the performance of neural networks in the context of transductive inference, specifically by analysing the generalisation properties of graph convolutional networks for the problem of node classification. While VC Dimension does result in trivial generalisation error bounds in this setting as well, we show that transductive Rademacher complexity can explain the generalisation properties of graph convolutional networks for stochastic block models. We further use the generalisation error bounds based on transductive Rademacher complexity to demonstrate the role of graph convolutions and network architectures in achieving smaller generalisation error and provide insights into when the graph structure can help in learning. The findings of this paper could re-new the interest in studying generalisation in neural networks in terms of learning-theoretic measures, albeit in specific problems.

We present the first comprehensive Lean 4 formalization of statistical learning theory (SLT) grounded in empirical process theory. Our end-to-end formal infrastructure implement the missing contents in latest Lean 4 Mathlib library, including a complete development of Gaussian Lipschitz concentration, the first formalization of Dudley's entropy integral theorem for sub-Gaussian processes, and an application to least-squares (sparse) regression with a sharp rate. The project was carried out using a human-AI collaborative workflow, in which humans design proof strategies and AI agents execute tactical proof construction, leading to the human-verified Lean 4 toolbox for SLT. Beyond implementation, the formalization process exposes and resolves implicit assumptions and missing details in standard SLT textbooks, enforcing a granular, line-by-line understanding of the theory. This work establishes a reusable formal foundation and opens the door for future developments in machine learning theory. The code is available at https://github.com/YuanheZ/lean-stat-learning-theory

The construction of artificial general intelligence (AGI) was a long-term goal of AI research aiming to deal with the complex data in the real world and make reasonable judgments in various cases like a human. However, the current AI creations, referred to as "Narrow AI", are limited to a specific problem. The constraints come from two basic assumptions of data, which are independent and identical distributed samples and single-valued mapping between inputs and outputs. We completely break these constraints and develop the subjectivity learning theory for general intelligence. We assign the mathematical meaning for the philosophical concept of subjectivity and build the data representation of general intelligence. Under the subjectivity representation, then the global risk is constructed as the new learning goal. We prove that subjectivity learning holds a lower risk bound than traditional machine learning. Moreover, we propose the principle of empirical global risk minimization (EGRM) as the subjectivity learning process in practice, establish the condition of consistency, and present triple variables for controlling the total risk bound. The subjectivity learning is a novel learning theory for unconstrained real data and provides a path to develop AGI.

This book provides an introduction to the mathematical analysis of deep learning. It covers fundamental results in approximation theory, optimization theory, and statistical learning theory, which are the three main pillars of deep neural network theory. Serving as a guide for students and researchers in mathematics and related fields, the book aims to equip readers with foundational knowledge on the topic. It prioritizes simplicity over generality, and presents rigorous yet accessible results to help build an understanding of the essential mathematical concepts underpinning deep learning.

We present a non-asymptotic theory of generalization in deep learning where the empirical neural tangent kernel partitions the output space. In directions corresponding to signal, error dissipates rapidly; in the vast orthogonal dimensions corresponding to noise, the kernel's near-zero eigenvalues trap residual error in a test-invisible reservoir. Within the signal channel, minibatch SGD ensures that coherent population signal accumulates via fast linear drift, while idiosyncratic memorization is suppressed into a slow, diffusive random walk. We prove generalization survives even when the kernel evolves O(1) in operator norm, the full feature-learning regime. This theory naturally explains disparate phenomena in deep learning theory, such as benign overfitting, double descent, implicit bias, and grokking. Lastly, we derive an exact population-risk objective from a single training run with no validation data, for any architecture, loss, or optimizer, and prove that it measures precisely the noise in the signal channel. This objective reduces in practice to an SNR preconditioner on top of Adam, adding one state vector at no extra cost; it accelerates grokking by 5 times, suppresses memorization in PINNs and implicit neural representations, and improves DPO fine-tuning under noisy preferences while staying 3 times closer to the reference policy.

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

Subspace segmentation or subspace learning is a challenging and complicated task in machine learning. This paper builds a primary frame and solid theoretical bases for the minimal subspace segmentation (MSS) of finite samples. Existence and conditional uniqueness of MSS are discussed with conditions generally satisfied in applications. Utilizing weak prior information of MSS, the minimality inspection of segments is further simplified to the prior detection of partitions. The MSS problem is then modeled as a computable optimization problem via self-expressiveness of samples. A closed form of representation matrices is first given for the self-expressiveness, and the connection of diagonal blocks is then addressed. The MSS model uses a rank restriction on the sum of segment ranks. Theoretically, it can retrieve the minimal sample subspaces that could be heavily intersected. The optimization problem is solved via a basic manifold conjugate gradient algorithm, alternative optimization and hybrid optimization, taking into account of solving both the primal MSS problem and its pseudo-dual problem. The MSS model is further modified for handling noisy data, and solved by an ADMM algorithm. The reported experiments show the strong ability of the MSS method on retrieving minimal sample subspaces that are heavily intersected.

To cope with real-world dynamics, an intelligent system needs to incrementally acquire, update, accumulate, and exploit knowledge throughout its lifetime. This ability, known as continual learning, provides a foundation for AI systems to develop themselves adaptively. In a general sense, continual learning is explicitly limited by catastrophic forgetting, where learning a new task usually results in a dramatic performance degradation of the old tasks. Beyond this, increasingly numerous advances have emerged in recent years that largely extend the understanding and application of continual learning. The growing and widespread interest in this direction demonstrates its realistic significance as well as complexity. In this work, we present a comprehensive survey of continual learning, seeking to bridge the basic settings, theoretical foundations, representative methods, and practical applications. Based on existing theoretical and empirical results, we summarize the general objectives of continual learning as ensuring a proper stability-plasticity trade-off and an adequate intra/inter-task generalizability in the context of resource efficiency. Then we provide a state-of-the-art and elaborated taxonomy, extensively analyzing how representative methods address continual learning, and how they are adapted to particular challenges in realistic applications. Through an in-depth discussion of promising directions, we believe that such a holistic perspective can greatly facilitate subsequent exploration in this field and beyond.

In this paper, we make the case that a scientific theory of deep learning is emerging. By this we mean a theory which characterizes important properties and statistics of the training process, hidden representations, final weights, and performance of neural networks. We pull together major strands of ongoing research in deep learning theory and identify five growing bodies of work that point toward such a theory: (a) solvable idealized settings that provide intuition for learning dynamics in realistic systems; (b) tractable limits that reveal insights into fundamental learning phenomena; (c) simple mathematical laws that capture important macroscopic observables; (d) theories of hyperparameters that disentangle them from the rest of the training process, leaving simpler systems behind; and (e) universal behaviors shared across systems and settings which clarify which phenomena call for explanation. Taken together, these bodies of work share certain broad traits: they are concerned with the dynamics of the training process; they primarily seek to describe coarse aggregate statistics; and they emphasize falsifiable quantitative predictions. We argue that the emerging theory is best thought of as a mechanics of the learning process, and suggest the name learning mechanics. We discuss the relationship between this mechanics perspective and other approaches for building a theory of deep learning, including the statistical and information-theoretic perspectives. In particular, we anticipate a symbiotic relationship between learning mechanics and mechanistic interpretability. We also review and address common arguments that fundamental theory will not be possible or is not important. We conclude with a portrait of important open directions in learning mechanics and advice for beginners. We host further introductory materials, perspectives, and open questions at learningmechanics.pub.

In recent years, various powerful policy gradient algorithms have been proposed in deep reinforcement learning. While all these algorithms build on the Policy Gradient Theorem, the specific design choices differ significantly across algorithms. We provide a holistic overview of on-policy policy gradient algorithms to facilitate the understanding of both their theoretical foundations and their practical implementations. In this overview, we include a detailed proof of the continuous version of the Policy Gradient Theorem, convergence results and a comprehensive discussion of practical algorithms. We compare the most prominent algorithms on continuous control environments and provide insights on the benefits of regularization. All code is available at https://github.com/Matt00n/PolicyGradientsJax.

Large language models (LLMs) have recently demonstrated remarkable progress in formal theorem proving. Yet their ability to serve as practical assistants for mathematicians, filling in missing steps within complex proofs, remains underexplored. We identify this challenge as the task of subgoal completion, where an LLM must discharge short but nontrivial proof obligations left unresolved in a human-provided sketch. To study this problem, we introduce FormalML, a Lean 4 benchmark built from foundational theories of machine learning. Using a translation tactic that converts procedural proofs into declarative form, we extract 4937 problems spanning optimization and probability inequalities, with varying levels of difficulty. FormalML is the first subgoal completion benchmark to combine premise retrieval and complex research-level contexts. Evaluation of state-of-the-art provers highlights persistent limitations in accuracy and efficiency, underscoring the need for more capable LLM-based theorem provers for effective subgoal completion,

In many practical applications of machine learning data arrives sequentially over time in large chunks. Practitioners have then to decide how to allocate their computational budget in order to obtain the best performance at any point in time. Online learning theory for convex optimization suggests that the best strategy is to use data as soon as it arrives. However, this might not be the best strategy when using deep non-linear networks, particularly when these perform multiple passes over each chunk of data rendering the overall distribution non i.i.d.. In this paper, we formalize this learning setting in the simplest scenario in which each data chunk is drawn from the same underlying distribution, and make a first attempt at empirically answering the following questions: How long should the learner wait before training on the newly arrived chunks? What architecture should the learner adopt? Should the learner increase capacity over time as more data is observed? We probe this learning setting using convolutional neural networks trained on classic computer vision benchmarks as well as a large transformer model trained on a large-scale language modeling task. Code is available at www.github.com/facebookresearch/ALMA.

In the experts problem, on each of T days, an agent needs to follow the advice of one of n ``experts''. After each day, the loss associated with each expert's advice is revealed. A fundamental result in learning theory says that the agent can achieve vanishing regret, i.e. their cumulative loss is within o(T) of the cumulative loss of the best-in-hindsight expert. Can the agent perform well without sufficient space to remember all the experts? We extend a nascent line of research on this question in two directions: bullet We give a new algorithm against the oblivious adversary, improving over the memory-regret tradeoff obtained by [PZ23], and nearly matching the lower bound of [SWXZ22]. bullet We also consider an adaptive adversary who can observe past experts chosen by the agent. In this setting we give both a new algorithm and a novel lower bound, proving that roughly n memory is both necessary and sufficient for obtaining o(T) regret.

We consider the general class of time-homogeneous stochastic dynamical systems, both discrete and continuous, and study the problem of learning a representation of the state that faithfully captures its dynamics. This is instrumental to learning the transfer operator or the generator of the system, which in turn can be used for numerous tasks, such as forecasting and interpreting the system dynamics. We show that the search for a good representation can be cast as an optimization problem over neural networks. Our approach is supported by recent results in statistical learning theory, highlighting the role of approximation error and metric distortion in the learning problem. The objective function we propose is associated with projection operators from the representation space to the data space, overcomes metric distortion, and can be empirically estimated from data. In the discrete-time setting, we further derive a relaxed objective function that is differentiable and numerically well-conditioned. We compare our method against state-of-the-art approaches on different datasets, showing better performance across the board.

Machine learning (ML) models may be deemed confidential due to their sensitive training data, commercial value, or use in security applications. Increasingly often, confidential ML models are being deployed with publicly accessible query interfaces. ML-as-a-service ("predictive analytics") systems are an example: Some allow users to train models on potentially sensitive data and charge others for access on a pay-per-query basis. The tension between model confidentiality and public access motivates our investigation of model extraction attacks. In such attacks, an adversary with black-box access, but no prior knowledge of an ML model's parameters or training data, aims to duplicate the functionality of (i.e., "steal") the model. Unlike in classical learning theory settings, ML-as-a-service offerings may accept partial feature vectors as inputs and include confidence values with predictions. Given these practices, we show simple, efficient attacks that extract target ML models with near-perfect fidelity for popular model classes including logistic regression, neural networks, and decision trees. We demonstrate these attacks against the online services of BigML and Amazon Machine Learning. We further show that the natural countermeasure of omitting confidence values from model outputs still admits potentially harmful model extraction attacks. Our results highlight the need for careful ML model deployment and new model extraction countermeasures.

We know from reinforcement learning theory that temporal difference learning can fail in certain cases. Sutton and Barto (2018) identify a deadly triad of function approximation, bootstrapping, and off-policy learning. When these three properties are combined, learning can diverge with the value estimates becoming unbounded. However, several algorithms successfully combine these three properties, which indicates that there is at least a partial gap in our understanding. In this work, we investigate the impact of the deadly triad in practice, in the context of a family of popular deep reinforcement learning models - deep Q-networks trained with experience replay - analysing how the components of this system play a role in the emergence of the deadly triad, and in the agent's performance

The equivalence of realizable and agnostic learnability is a fundamental phenomenon in learning theory. With variants ranging from classical settings like PAC learning and regression to recent trends such as adversarially robust learning, it's surprising that we still lack a unified theory; traditional proofs of the equivalence tend to be disparate, and rely on strong model-specific assumptions like uniform convergence and sample compression. In this work, we give the first model-independent framework explaining the equivalence of realizable and agnostic learnability: a three-line blackbox reduction that simplifies, unifies, and extends our understanding across a wide variety of settings. This includes models with no known characterization of learnability such as learning with arbitrary distributional assumptions and more general loss functions, as well as a host of other popular settings such as robust learning, partial learning, fair learning, and the statistical query model. More generally, we argue that the equivalence of realizable and agnostic learning is actually a special case of a broader phenomenon we call property generalization: any desirable property of a learning algorithm (e.g. noise tolerance, privacy, stability) that can be satisfied over finite hypothesis classes extends (possibly in some variation) to any learnable hypothesis class.

We resolve an open problem of Hanneke on the subject of universally consistent online learning with non-i.i.d. processes and unbounded losses. The notion of an optimistically universal learning rule was defined by Hanneke in an effort to study learning theory under minimal assumptions. A given learning rule is said to be optimistically universal if it achieves a low long-run average loss whenever the data generating process makes this goal achievable by some learning rule. Hanneke posed as an open problem whether, for every unbounded loss, the family of processes admitting universal learning are precisely those having a finite number of distinct values almost surely. In this paper, we completely resolve this problem, showing that this is indeed the case. As a consequence, this also offers a dramatically simpler formulation of an optimistically universal learning rule for any unbounded loss: namely, the simple memorization rule already suffices. Our proof relies on constructing random measurable partitions of the instance space and could be of independent interest for solving other open questions. We extend the results to the non-realizable setting thereby providing an optimistically universal Bayes consistent learning rule.

A biological neural network in the cortex forms a neural field. Neurons in the field have their own receptive fields, and connection weights between two neurons are random but highly correlated when they are in close proximity in receptive fields. In this paper, we investigate such neural fields in a multilayer architecture to investigate the supervised learning of the fields. We empirically compare the performances of our field model with those of randomly connected deep networks. The behavior of a randomly connected network is investigated on the basis of the key idea of the neural tangent kernel regime, a recent development in the machine learning theory of over-parameterized networks; for most randomly connected neural networks, it is shown that global minima always exist in their small neighborhoods. We numerically show that this claim also holds for our neural fields. In more detail, our model has two structures: i) each neuron in a field has a continuously distributed receptive field, and ii) the initial connection weights are random but not independent, having correlations when the positions of neurons are close in each layer. We show that such a multilayer neural field is more robust than conventional models when input patterns are deformed by noise disturbances. Moreover, its generalization ability can be slightly superior to that of conventional models.

The solution methods used to realize artificial general intelligence (AGI) may not contain the formalism needed to adequately model and characterize AGI. In particular, current approaches to learning hold notions of problem domain and problem task as fundamental precepts, but it is hardly apparent that an AGI encountered in the wild will be discernable into a set of domain-task pairings. Nor is it apparent that the outcomes of AGI in a system can be well expressed in terms of domain and task, or as consequences thereof. Thus, there is both a practical and theoretical use for meta-theories of learning which do not express themselves explicitly in terms of solution methods. General systems theory offers such a meta-theory. Herein, Mesarovician abstract systems theory is used as a super-structure for learning. Abstract learning systems are formulated. Subsequent elaboration stratifies the assumptions of learning systems into a hierarchy and considers the hierarchy such stratification projects onto learning theory. The presented Mesarovician abstract learning systems theory calls back to the founding motivations of artificial intelligence research by focusing on the thinking participants directly, in this case, learning systems, in contrast to the contemporary focus on the problems thinking participants solve.

Numerous deep learning algorithms have been inspired by and understood via the notion of information bottleneck, where unnecessary information is (often implicitly) minimized while task-relevant information is maximized. However, a rigorous argument for justifying why it is desirable to control information bottlenecks has been elusive. In this paper, we provide the first rigorous learning theory for justifying the benefit of information bottleneck in deep learning by mathematically relating information bottleneck to generalization errors. Our theory proves that controlling information bottleneck is one way to control generalization errors in deep learning, although it is not the only or necessary way. We investigate the merit of our new mathematical findings with experiments across a range of architectures and learning settings. In many cases, generalization errors are shown to correlate with the degree of information bottleneck: i.e., the amount of the unnecessary information at hidden layers. This paper provides a theoretical foundation for current and future methods through the lens of information bottleneck. Our new generalization bounds scale with the degree of information bottleneck, unlike the previous bounds that scale with the number of parameters, VC dimension, Rademacher complexity, stability or robustness. Our code is publicly available at: https://github.com/xu-ji/information-bottleneck

We consider the question of learning Q-function in a sample efficient manner for reinforcement learning with continuous state and action spaces under a generative model. If Q-function is Lipschitz continuous, then the minimal sample complexity for estimating ε-optimal Q-function is known to scale as Ω(1{ε^{d_1+d_2 +2}}) per classical non-parametric learning theory, where d_1 and d_2 denote the dimensions of the state and action spaces respectively. The Q-function, when viewed as a kernel, induces a Hilbert-Schmidt operator and hence possesses square-summable spectrum. This motivates us to consider a parametric class of Q-functions parameterized by its "rank" r, which contains all Lipschitz Q-functions as r to infty. As our key contribution, we develop a simple, iterative learning algorithm that finds ε-optimal Q-function with sample complexity of O(1{ε^{max(d_1, d_2)+2}}) when the optimal Q-function has low rank r and the discounting factor γ is below a certain threshold. Thus, this provides an exponential improvement in sample complexity. To enable our result, we develop a novel Matrix Estimation algorithm that faithfully estimates an unknown low-rank matrix in the ell_infty sense even in the presence of arbitrary bounded noise, which might be of interest in its own right. Empirical results on several stochastic control tasks confirm the efficacy of our "low-rank" algorithms.

For nonconvex optimization in machine learning, this article proves that every local minimum achieves the globally optimal value of the perturbable gradient basis model at any differentiable point. As a result, nonconvex machine learning is theoretically as supported as convex machine learning with a handcrafted basis in terms of the loss at differentiable local minima, except in the case when a preference is given to the handcrafted basis over the perturbable gradient basis. The proofs of these results are derived under mild assumptions. Accordingly, the proven results are directly applicable to many machine learning models, including practical deep neural networks, without any modification of practical methods. Furthermore, as special cases of our general results, this article improves or complements several state-of-the-art theoretical results on deep neural networks, deep residual networks, and overparameterized deep neural networks with a unified proof technique and novel geometric insights. A special case of our results also contributes to the theoretical foundation of representation learning.

Contrastive representation learning (CRL) underpins many modern foundation models. Despite recent theoretical progress, existing analyses suffer from several key limitations: (i) the statistical consistency of CRL remains poorly understood; (ii) available generalization bounds deteriorate as the number of negative samples increases, contradicting the empirical benefits of large negative sets; and (iii) the retrieval performance of CRL has received limited theoretical attention. In this paper, we develop a unified statistical learning theory for CRL. For downstream tasks, we evaluate retrieval quality using an AUC-type population criterion and show that the contrastive loss is statistically consistent with optimal ranking. We further establish a calibration-style inequality that quantitatively relates excess contrastive risk to excess retrieval suboptimality. For upstream training, we study both supervised and self-supervised contrastive objectives and derive generalization bounds of order O(1/m + 1/n) and O(1/m + 1/n), respectively, where m denotes the number of negative samples and n the number of anchor points. These bounds not only explain the empirical advantages of large negative sets but also reveal an explicit trade-off between m and n. Extensive experiments on large-scale vision--language models corroborate our theoretical predictions.

We discuss two solvable grokking (generalisation beyond overfitting) models in a rule learning scenario. We show that grokking is a phase transition and find exact analytic expressions for the critical exponents, grokking probability, and grokking time distribution. Further, we introduce a tensor-network map that connects the proposed grokking setup with the standard (perceptron) statistical learning theory and show that grokking is a consequence of the locality of the teacher model. As an example, we analyse the cellular automata learning task, numerically determine the critical exponent and the grokking time distributions and compare them with the prediction of the proposed grokking model. Finally, we numerically analyse the connection between structure formation and grokking.

We describe the new field of mathematical analysis of deep learning. This field emerged around a list of research questions that were not answered within the classical framework of learning theory. These questions concern: the outstanding generalization power of overparametrized neural networks, the role of depth in deep architectures, the apparent absence of the curse of dimensionality, the surprisingly successful optimization performance despite the non-convexity of the problem, understanding what features are learned, why deep architectures perform exceptionally well in physical problems, and which fine aspects of an architecture affect the behavior of a learning task in which way. We present an overview of modern approaches that yield partial answers to these questions. For selected approaches, we describe the main ideas in more detail.

Contrastive learning is a highly successful technique for learning representations of data from labeled tuples, specifying the distance relations within the tuple. We study the sample complexity of contrastive learning, i.e. the minimum number of labeled tuples sufficient for getting high generalization accuracy. We give tight bounds on the sample complexity in a variety of settings, focusing on arbitrary distance functions, both general ell_p-distances, and tree metrics. Our main result is an (almost) optimal bound on the sample complexity of learning ell_p-distances for integer p. For any p ge 1 we show that tilde Theta(min(nd,n^2)) labeled tuples are necessary and sufficient for learning d-dimensional representations of n-point datasets. Our results hold for an arbitrary distribution of the input samples and are based on giving the corresponding bounds on the Vapnik-Chervonenkis/Natarajan dimension of the associated problems. We further show that the theoretical bounds on sample complexity obtained via VC/Natarajan dimension can have strong predictive power for experimental results, in contrast with the folklore belief about a substantial gap between the statistical learning theory and the practice of deep learning.

There has been a lot of recent interest in adopting machine learning methods for scientific and engineering applications. This has in large part been inspired by recent successes and advances in the domains of Natural Language Processing (NLP) and Image Classification (IC). However, scientific and engineering problems have their own unique characteristics and requirements raising new challenges for effective design and deployment of machine learning approaches. There is a strong need for further mathematical developments on the foundations of machine learning methods to increase the level of rigor of employed methods and to ensure more reliable and interpretable results. Also as reported in the recent literature on state-of-the-art results and indicated by the No Free Lunch Theorems of statistical learning theory incorporating some form of inductive bias and domain knowledge is essential to success. Consequently, even for existing and widely used methods there is a strong need for further mathematical work to facilitate ways to incorporate prior scientific knowledge and related inductive biases into learning frameworks and algorithms. We briefly discuss these topics and discuss some ideas proceeding in this direction.

Quantum machine learning, which involves running machine learning algorithms on quantum devices, has garnered significant attention in both academic and business circles. In this paper, we offer a comprehensive and unbiased review of the various concepts that have emerged in the field of quantum machine learning. This includes techniques used in Noisy Intermediate-Scale Quantum (NISQ) technologies and approaches for algorithms compatible with fault-tolerant quantum computing hardware. Our review covers fundamental concepts, algorithms, and the statistical learning theory pertinent to quantum machine learning.

It is almost always easier to find an accurate-but-complex model than an accurate-yet-simple model. Finding optimal, sparse, accurate models of various forms (linear models with integer coefficients, decision sets, rule lists, decision trees) is generally NP-hard. We often do not know whether the search for a simpler model will be worthwhile, and thus we do not go to the trouble of searching for one. In this work, we ask an important practical question: can accurate-yet-simple models be proven to exist, or shown likely to exist, before explicitly searching for them? We hypothesize that there is an important reason that simple-yet-accurate models often do exist. This hypothesis is that the size of the Rashomon set is often large, where the Rashomon set is the set of almost-equally-accurate models from a function class. If the Rashomon set is large, it contains numerous accurate models, and perhaps at least one of them is the simple model we desire. In this work, we formally present the Rashomon ratio as a new gauge of simplicity for a learning problem, depending on a function class and a data set. The Rashomon ratio is the ratio of the volume of the set of accurate models to the volume of the hypothesis space, and it is different from standard complexity measures from statistical learning theory. Insight from studying the Rashomon ratio provides an easy way to check whether a simpler model might exist for a problem before finding it, namely whether several different machine learning methods achieve similar performance on the data. In that sense, the Rashomon ratio is a powerful tool for understanding why and when an accurate-yet-simple model might exist. If, as we hypothesize in this work, many real-world data sets admit large Rashomon sets, the implications are vast: it means that simple or interpretable models may often be used for high-stakes decisions without losing accuracy.

Recent developments in neural architecture search (NAS) emphasize the significance of considering robust architectures against malicious data. However, there is a notable absence of benchmark evaluations and theoretical guarantees for searching these robust architectures, especially when adversarial training is considered. In this work, we aim to address these two challenges, making twofold contributions. First, we release a comprehensive data set that encompasses both clean accuracy and robust accuracy for a vast array of adversarially trained networks from the NAS-Bench-201 search space on image datasets. Then, leveraging the neural tangent kernel (NTK) tool from deep learning theory, we establish a generalization theory for searching architecture in terms of clean accuracy and robust accuracy under multi-objective adversarial training. We firmly believe that our benchmark and theoretical insights will significantly benefit the NAS community through reliable reproducibility, efficient assessment, and theoretical foundation, particularly in the pursuit of robust architectures.

Weight decay is a broadly used technique for training state-of-the-art deep networks from image classification to large language models. Despite its widespread usage and being extensively studied in the classical literature, its role remains poorly understood for deep learning. In this work, we highlight that the role of weight decay in modern deep learning is different from its regularization effect studied in classical learning theory. For deep networks on vision tasks trained with multipass SGD, we show how weight decay modifies the optimization dynamics enhancing the ever-present implicit regularization of SGD via the loss stabilization mechanism. In contrast, for large language models trained with nearly one-epoch training, we describe how weight decay balances the bias-variance tradeoff in stochastic optimization leading to lower training loss and improved training stability. Overall, we present a unifying perspective from ResNets on vision tasks to LLMs: weight decay is never useful as an explicit regularizer but instead changes the training dynamics in a desirable way. The code is available at https://github.com/tml-epfl/why-weight-decay

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

In deep learning theory, the covariance matrix of the representations serves as a proxy to examine the network's trainability. Motivated by the success of Transformers, we study the covariance matrix of a modified Softmax-based attention model with skip connections in the proportional limit of infinite-depth-and-width. We show that at initialization the limiting distribution can be described by a stochastic differential equation (SDE) indexed by the depth-to-width ratio. To achieve a well-defined stochastic limit, the Transformer's attention mechanism is modified by centering the Softmax output at identity, and scaling the Softmax logits by a width-dependent temperature parameter. We examine the stability of the network through the corresponding SDE, showing how the scale of both the drift and diffusion can be elegantly controlled with the aid of residual connections. The existence of a stable SDE implies that the covariance structure is well-behaved, even for very large depth and width, thus preventing the notorious issues of rank degeneracy in deep attention models. Finally, we show, through simulations, that the SDE provides a surprisingly good description of the corresponding finite-size model. We coin the name shaped Transformer for these architectural modifications.

This paper argues that continual learning methods can benefit by splitting the capacity of the learner across multiple models. We use statistical learning theory and experimental analysis to show how multiple tasks can interact with each other in a non-trivial fashion when a single model is trained on them. The generalization error on a particular task can improve when it is trained with synergistic tasks, but can also deteriorate when trained with competing tasks. This theory motivates our method named Model Zoo which, inspired from the boosting literature, grows an ensemble of small models, each of which is trained during one episode of continual learning. We demonstrate that Model Zoo obtains large gains in accuracy on a variety of continual learning benchmark problems. Code is available at https://github.com/grasp-lyrl/modelzoo_continual.

Adaptive behavior often requires predicting future events. The theory of reinforcement learning prescribes what kinds of predictive representations are useful and how to compute them. This paper integrates these theoretical ideas with work on cognition and neuroscience. We pay special attention to the successor representation (SR) and its generalizations, which have been widely applied both as engineering tools and models of brain function. This convergence suggests that particular kinds of predictive representations may function as versatile building blocks of intelligence.

Test-time adaptation (TTA) addresses distribution shifts for streaming test data in unsupervised settings. Currently, most TTA methods can only deal with minor shifts and rely heavily on heuristic and empirical studies. To advance TTA under domain shifts, we propose the novel problem setting of active test-time adaptation (ATTA) that integrates active learning within the fully TTA setting. We provide a learning theory analysis, demonstrating that incorporating limited labeled test instances enhances overall performances across test domains with a theoretical guarantee. We also present a sample entropy balancing for implementing ATTA while avoiding catastrophic forgetting (CF). We introduce a simple yet effective ATTA algorithm, known as SimATTA, using real-time sample selection techniques. Extensive experimental results confirm consistency with our theoretical analyses and show that the proposed ATTA method yields substantial performance improvements over TTA methods while maintaining efficiency and shares similar effectiveness to the more demanding active domain adaptation (ADA) methods. Our code is available at https://github.com/divelab/ATTA

Hallucination has been widely recognized to be a significant drawback for large language models (LLMs). There have been many works that attempt to reduce the extent of hallucination. These efforts have mostly been empirical so far, which cannot answer the fundamental question whether it can be completely eliminated. In this paper, we formalize the problem and show that it is impossible to eliminate hallucination in LLMs. Specifically, we define a formal world where hallucination is defined as inconsistencies between a computable LLM and a computable ground truth function. By employing results from learning theory, we show that LLMs cannot learn all of the computable functions and will therefore always hallucinate. Since the formal world is a part of the real world which is much more complicated, hallucinations are also inevitable for real world LLMs. Furthermore, for real world LLMs constrained by provable time complexity, we describe the hallucination-prone tasks and empirically validate our claims. Finally, using the formal world framework, we discuss the possible mechanisms and efficacies of existing hallucination mitigators as well as the practical implications on the safe deployment of LLMs.

Modern deep neural networks (DNNs) represent a formidable challenge for theorists: according to the commonly accepted probabilistic framework that describes their performance, these architectures should overfit due to the huge number of parameters to train, but in practice they do not. Here we employ results from replica mean field theory to compute the generalisation gap of machine learning models with quenched features, in the teacher-student scenario and for regression problems with quadratic loss function. Notably, this framework includes the case of DNNs where the last layer is optimised given a specific realisation of the remaining weights. We show how these results -- combined with ideas from statistical learning theory -- provide a stringent asymptotic upper bound on the generalisation gap of fully trained DNN as a function of the size of the dataset P. In particular, in the limit of large P and N_{out} (where N_out is the size of the last layer) and N_out ll P, the generalisation gap approaches zero faster than 2 N_out/P, for any choice of both architecture and teacher function. Notably, this result greatly improves existing bounds from statistical learning theory. We test our predictions on a broad range of architectures, from toy fully-connected neural networks with few hidden layers to state-of-the-art deep convolutional neural networks.

When facing data with imbalanced classes or groups, practitioners follow an intriguing strategy to achieve best results. They throw away examples until the classes or groups are balanced in size, and then perform empirical risk minimization on the reduced training set. This opposes common wisdom in learning theory, where the expected error is supposed to decrease as the dataset grows in size. In this work, we leverage extreme value theory to address this apparent contradiction. Our results show that the tails of the data distribution play an important role in determining the worst-group-accuracy of linear classifiers. When learning on data with heavy tails, throwing away data restores the geometric symmetry of the resulting classifier, and therefore improves its worst-group generalization.

Vector embeddings have been tasked with an ever-increasing set of retrieval tasks over the years, with a nascent rise in using them for reasoning, instruction-following, coding, and more. These new benchmarks push embeddings to work for any query and any notion of relevance that could be given. While prior works have pointed out theoretical limitations of vector embeddings, there is a common assumption that these difficulties are exclusively due to unrealistic queries, and those that are not can be overcome with better training data and larger models. In this work, we demonstrate that we may encounter these theoretical limitations in realistic settings with extremely simple queries. We connect known results in learning theory, showing that the number of top-k subsets of documents capable of being returned as the result of some query is limited by the dimension of the embedding. We empirically show that this holds true even if we restrict to k=2, and directly optimize on the test set with free parameterized embeddings. We then create a realistic dataset called LIMIT that stress tests models based on these theoretical results, and observe that even state-of-the-art models fail on this dataset despite the simple nature of the task. Our work shows the limits of embedding models under the existing single vector paradigm and calls for future research to develop methods that can resolve this fundamental limitation.

Reinforcement Learning from Human Feedback (RLHF) is widely used for aligning large language models, yet practitioners face a persistent puzzle: improving safety often reduces fairness, scaling to diverse populations becomes computationally intractable, and making systems robust often amplifies majority biases. We formalize this tension as the Alignment Trilemma: no RLHF system can simultaneously achieve (i) epsilon-representativeness across diverse human values, (ii) polynomial tractability in sample and compute complexity, and (iii) delta-robustness against adversarial perturbations and distribution shift. Through a complexity-theoretic analysis integrating statistical learning theory and robust optimization, we prove that achieving both representativeness (epsilon <= 0.01) and robustness (delta <= 0.001) for global-scale populations requires Omega(2^{d_context}) operations, which is super-polynomial in the context dimensionality. We show that current RLHF implementations resolve this trilemma by sacrificing representativeness: they collect only 10^3--10^4 samples from homogeneous annotator pools while 10^7--10^8 samples are needed for true global representation. Our framework provides a unified explanation for documented RLHF pathologies including preference collapse, sycophancy, and systematic bias amplification. We conclude with concrete directions for navigating these fundamental trade-offs through strategic relaxations of alignment requirements.

Several recent trends in machine learning theory and practice, from the design of state-of-the-art Gaussian Process to the convergence analysis of deep neural nets (DNNs) under stochastic gradient descent (SGD), have found it fruitful to study wide random neural networks. Central to these approaches are certain scaling limits of such networks. We unify these results by introducing a notion of a straightline tensor program that can express most neural network computations, and we characterize its scaling limit when its tensors are large and randomized. From our framework follows (1) the convergence of random neural networks to Gaussian processes for architectures such as recurrent neural networks, convolutional neural networks, residual networks, attention, and any combination thereof, with or without batch normalization; (2) conditions under which the gradient independence assumption -- that weights in backpropagation can be assumed to be independent from weights in the forward pass -- leads to correct computation of gradient dynamics, and corrections when it does not; (3) the convergence of the Neural Tangent Kernel, a recently proposed kernel used to predict training dynamics of neural networks under gradient descent, at initialization for all architectures in (1) without batch normalization. Mathematically, our framework is general enough to rederive classical random matrix results such as the semicircle and the Marchenko-Pastur laws, as well as recent results in neural network Jacobian singular values. We hope our work opens a way toward design of even stronger Gaussian Processes, initialization schemes to avoid gradient explosion/vanishing, and deeper understanding of SGD dynamics in modern architectures.

Scientific discovery via symbolic regression is often viewed as statistically and computationally intractable because the hypothesis space of expressions grows combinatorially with depth. This paper revisits the statistical side through the lens of PAC learning, focusing on compositional function trees built from a finite vocabulary of smooth operators (e.g., {+,times,sin,exp} and affine maps). We prove that the relevant generalization quantity, Rademacher complexity, hence the excess risk, does not necessarily blow up exponentially with the number of distinct symbolic structures, but is controlled by (i) the depth d and (ii) the Lipschitz constants of the base operators along the composed computation graph. Concretely, under mild Lipschitz conditions on operators and bounded affine leaves, a finite-union bound over a vocabulary of size K=|H_{base}| together with Maurer-type vector contraction yields R_n(H_{comp}^{d}) leq (Kb2L)^{d-1}R_n(H_{comp}^{1}) with arity bound b; corresponding high-probability risk bounds scale as O(L^{d}/n) when K,b=O(1) and R_n(H_{comp}^{1})=O(n^{-1/2}). We complement the theory with a modular codebase that trains differentiable operator trees (not MLPs) on synthetic "physics-like" targets of controlled depth and shows that the empirical generalization gap correlates positively with the predicted complexity term (L^{d})/n.

A fundamental question in modern machine learning is why large, over-parameterized models, such as deep neural networks and transformers, tend to generalize well, even when their number of parameters far exceeds the number of training samples. We investigate this phenomenon through the lens of information theory, grounded in universal learning theory. Specifically, we study a Bayesian mixture learner with log-loss and (almost) uniform prior over an expansive hypothesis class. Our key result shows that the learner's regret is not determined by the overall size of the hypothesis class, but rather by the cumulative probability of all models that are close, in Kullback-Leibler divergence distance, to the true data-generating process. We refer to this cumulative probability as the weight of the hypothesis. This leads to a natural notion of model simplicity: simple models are those with large weight and thus require fewer samples to generalize, while complex models have small weight and need more data. This perspective provides a rigorous and intuitive explanation for why over-parameterized models often avoid overfitting: the presence of simple hypotheses allows the posterior to concentrate on them when supported by the data. We further bridge theory and practice by recalling that stochastic gradient descent with Langevin dynamics samples from the correct posterior distribution, enabling our theoretical learner to be approximated using standard machine learning methods combined with ensemble learning. Our analysis yields non-uniform regret bounds and aligns with key practical concepts such as flat minima and model distillation. The results apply broadly across online, batch, and supervised learning settings, offering a unified and principled understanding of the generalization behavior of modern AI systems.

In this work we revisit the most fundamental building block in deep learning, the multi-layer perceptron (MLP), and study the limits of its performance on vision tasks. Empirical insights into MLPs are important for multiple reasons. (1) Given the recent narrative "less inductive bias is better", popularized due to transformers eclipsing convolutional models, it is natural to explore the limits of this hypothesis. To that end, MLPs offer an ideal test bed, being completely free of any inductive bias. (2) MLPs have almost exclusively been the main protagonist in the deep learning theory literature due to their mathematical simplicity, serving as a proxy to explain empirical phenomena observed for more complex architectures. Surprisingly, experimental datapoints for MLPs are very difficult to find in the literature, especially when coupled with large pre-training protocols. This discrepancy between practice and theory is worrying: Do MLPs reflect the empirical advances exhibited by practical models? Or do theorists need to rethink the role of MLPs as a proxy? We provide insights into both these aspects. We show that the performance of MLPs drastically improves with scale (93% on CIFAR10, 79% on CIFAR100, 69% on TinyImageNet), highlighting that lack of inductive bias can indeed be compensated. We observe that MLPs mimic the behaviour of their modern counterparts faithfully, with some components in the learning setting however surprisingly exhibiting stronger or unexpected behaviours. Due to their inherent computational efficiency, large pre-training experiments become more accessible for academic researchers. All of our experiments were run on a single GPU.

We discuss why AI is hard and why physics is simple. We discuss how physical intuition and the approach of theoretical physics can be brought to bear on the field of artificial intelligence and specifically machine learning. We suggest that the underlying project of machine learning and the underlying project of physics are strongly coupled through the principle of sparsity, and we call upon theoretical physicists to work on AI as physicists. As a first step in that direction, we discuss an upcoming book on the principles of deep learning theory that attempts to realize this approach.

Despite efforts to mitigate the inherent risks and biases of artificial intelligence (AI) algorithms, these algorithms can disproportionately impact culturally marginalized groups. A range of approaches has been proposed to address or reduce these risks, including the development of ethical guidelines and principles for responsible AI, as well as technical solutions that promote algorithmic fairness. Drawing on design justice, expansive learning theory, and recent empirical work on participatory AI, we argue that mitigating these harms requires a fundamental re-architecture of the AI production pipeline. This re-design should center co-production, diversity, equity, inclusion (DEI), and multidisciplinary collaboration. We introduce an augmented AI lifecycle consisting of five interconnected phases: co-framing, co-design, co-implementation, co-deployment, and co-maintenance. The lifecycle is informed by four multidisciplinary workshops and grounded in themes of distributed authority and iterative knowledge exchange. Finally, we relate the proposed lifecycle to several leading ethical frameworks and outline key research questions that remain for scaling participatory governance.

Understanding why trained Transformers generalize well is a fundamental problem in modern machine learning theory, and complexity-based generalization bounds provide a principled way to study this question. While existing norm-based bounds for Transformers remove the explicit polynomial dependence on the hidden dimension, they typically impose fixed norm constraints specified a priori and can exhibit unfavorable exponential dependence on depth. In this paper, we derive spectrum-adaptive post hoc generalization bounds for multi-layer Transformers. Under layerwise spectral norm control, the bounds are expressed in terms of layerwise Schatten quantities of the query-key, value, and feedforward weight matrices. Since the Schatten indices need not be fixed a priori and can instead be selected after training, separately for each matrix type and layer, the bounds adaptively trade off spectral complexity against the dimension- and depth-dependent factors according to the learned singular-value profiles. Empirical comparisons of BERT-adapted proxies for the leading complexity factors suggest that the proxies induced by our bounds grow more slowly with depth and hidden dimension than the corresponding norm-based proxies. Overall, our results provide a complexity-based perspective on how the spectral structure of trained Transformers is reflected in generalization analyses.

We consider the problem of conformal prediction under covariate shift. Given labeled data from a source domain and unlabeled data from a covariate shifted target domain, we seek to construct prediction sets with valid marginal coverage in the target domain. Most existing methods require estimating the unknown likelihood ratio function, which can be prohibitive for high-dimensional data such as images. To address this challenge, we introduce the likelihood ratio regularized quantile regression (LR-QR) algorithm, which combines the pinball loss with a novel choice of regularization in order to construct a threshold function without directly estimating the unknown likelihood ratio. We show that the LR-QR method has coverage at the desired level in the target domain, up to a small error term that we can control. Our proofs draw on a novel analysis of coverage via stability bounds from learning theory. Our experiments demonstrate that the LR-QR algorithm outperforms existing methods on high-dimensional prediction tasks, including a regression task for the Communities and Crime dataset, an image classification task from the WILDS repository, and an LLM question-answering task on the MMLU benchmark.

Can a micron sized sack of interacting molecules understand, and adapt to a constantly-fluctuating environment? Cellular life provides an existence proof in the affirmative, but the principles that allow for life's existence are far from being proven. One challenge in engineering and understanding biochemical computation is the intrinsic noise due to chemical fluctuations. In this paper, we draw insights from machine learning theory, chemical reaction network theory, and statistical physics to show that the broad and biologically relevant class of detailed balanced chemical reaction networks is capable of representing and conditioning complex distributions. These results illustrate how a biochemical computer can use intrinsic chemical noise to perform complex computations. Furthermore, we use our explicit physical model to derive thermodynamic costs of inference.

As Engineering Education Research (EER) develops as a discipline it is necessary for EER scholars to contribute to the development of learning theory rather than simply being informed by it. It has been suggested that to do this effectively will require partnerships between Engineering scholars and psychologists, education researchers, including other social scientists. The formation of such partnerships is particularly important when considering the introduction of business-related skills into engineering curriculum designed to prepare 21st Century Engineering Students for workplace challenges. In order to encourage scholars beyond Engineering to engage with EER, it is necessary to provide an introduction to the complexities of EER. With this aim in mind, this paper provides an outline review of what is considered rigorous research from an EER perspective as well as highlighting some of the core methodological traditions of EER. The paper aims to facilitate further discussion between EER scholars and researchers from other disciplines, ultimately leading to future collaboration on innovative and rigorous EER.

We propose Embodied AI as the next fundamental step in the pursuit of Artificial General Intelligence, juxtaposing it against current AI advancements, particularly Large Language Models. We traverse the evolution of the embodiment concept across diverse fields - philosophy, psychology, neuroscience, and robotics - to highlight how EAI distinguishes itself from the classical paradigm of static learning. By broadening the scope of Embodied AI, we introduce a theoretical framework based on cognitive architectures, emphasizing perception, action, memory, and learning as essential components of an embodied agent. This framework is aligned with Friston's active inference principle, offering a comprehensive approach to EAI development. Despite the progress made in the field of AI, substantial challenges, such as the formulation of a novel AI learning theory and the innovation of advanced hardware, persist. Our discussion lays down a foundational guideline for future Embodied AI research. Highlighting the importance of creating Embodied AI agents capable of seamless communication, collaboration, and coexistence with humans and other intelligent entities within real-world environments, we aim to steer the AI community towards addressing the multifaceted challenges and seizing the opportunities that lie ahead in the quest for AGI.

This paper focuses on over-parameterized deep neural networks (DNNs) with ReLU activation functions and proves that when the data distribution is well-separated, DNNs can achieve Bayes-optimal test error for classification while obtaining (nearly) zero-training error under the lazy training regime. For this purpose, we unify three interrelated concepts of overparameterization, benign overfitting, and the Lipschitz constant of DNNs. Our results indicate that interpolating with smoother functions leads to better generalization. Furthermore, we investigate the special case where interpolating smooth ground-truth functions is performed by DNNs under the Neural Tangent Kernel (NTK) regime for generalization. Our result demonstrates that the generalization error converges to a constant order that only depends on label noise and initialization noise, which theoretically verifies benign overfitting. Our analysis provides a tight lower bound on the normalized margin under non-smooth activation functions, as well as the minimum eigenvalue of NTK under high-dimensional settings, which has its own interest in learning theory.

In recent research on large language models (LLMs), there has been a growing emphasis on aligning these models with human values to reduce the impact of harmful content. However, current alignment methods often rely solely on singular forms of human feedback, such as preferences, annotated labels, or natural language critiques, overlooking the potential advantages of combining these feedback types. This limitation leads to suboptimal performance, even when ample training data is available. In this paper, we introduce Constructive and Diverse Feedback (CDF) as a novel method to enhance LLM alignment, inspired by constructivist learning theory. Our approach involves collecting three distinct types of feedback tailored to problems of varying difficulty levels within the training dataset. Specifically, we exploit critique feedback for easy problems, refinement feedback for medium problems, and preference feedback for hard problems. By training our model with this diversified feedback, we achieve enhanced alignment performance while using less training data. To assess the effectiveness of CDF, we evaluate it against previous methods in three downstream tasks: question answering, dialog generation, and text summarization. Experimental results demonstrate that CDF achieves superior performance even with a smaller training dataset.

In recent years, Classical Convolutional Neural Networks (CNNs) have been applied for image recognition successfully. Quantum Convolutional Neural Networks (QCNNs) are proposed as a novel generalization to CNNs by using quantum mechanisms. The quantum mechanisms lead to an efficient training process in QCNNs by reducing the size of input from N to log_2N. This paper implements and compares both CNNs and QCNNs by testing losses and prediction accuracy on three commonly used datasets. The datasets include the MNIST hand-written digits, Fashion MNIST and cat/dog face images. Additionally, data augmentation (DA), a technique commonly used in CNNs to improve the performance of classification by generating similar images based on original inputs, is also implemented in QCNNs. Surprisingly, the results showed that data augmentation didn't improve QCNNs performance. The reasons and logic behind this result are discussed, hoping to expand our understanding of Quantum machine learning theory.

Motivated by a wide variety of applications, ranging from stochastic optimization to dimension reduction through variable selection, the problem of estimating gradients accurately is of crucial importance in statistics and learning theory. We consider here the classic regression setup, where a real valued square integrable r.v. Y is to be predicted upon observing a (possibly high dimensional) random vector X by means of a predictive function f(X) as accurately as possible in the mean-squared sense and study a nearest-neighbour-based pointwise estimate of the gradient of the optimal predictive function, the regression function m(x)=E[Ymid X=x]. Under classic smoothness conditions combined with the assumption that the tails of Y-m(X) are sub-Gaussian, we prove nonasymptotic bounds improving upon those obtained for alternative estimation methods. Beyond the novel theoretical results established, several illustrative numerical experiments have been carried out. The latter provide strong empirical evidence that the estimation method proposed works very well for various statistical problems involving gradient estimation, namely dimensionality reduction, stochastic gradient descent optimization and quantifying disentanglement.

The field of neuroscience and the development of artificial neural networks (ANNs) have mutually influenced each other, drawing from and contributing to many concepts initially developed in statistical mechanics. Notably, Hopfield networks and Boltzmann machines are versions of the Ising model, a model extensively studied in statistical mechanics for over a century. In the first part of this chapter, we provide an overview of the principles, models, and applications of ANNs, highlighting their connections to statistical mechanics and statistical learning theory. Artificial neural networks can be seen as high-dimensional mathematical functions, and understanding the geometric properties of their loss landscapes (i.e., the high-dimensional space on which one wishes to find extrema or saddles) can provide valuable insights into their optimization behavior, generalization abilities, and overall performance. Visualizing these functions can help us design better optimization methods and improve their generalization abilities. Thus, the second part of this chapter focuses on quantifying geometric properties and visualizing loss functions associated with deep ANNs.

Personalized web services strive to adapt their services (advertisements, news articles, etc) to individual users by making use of both content and user information. Despite a few recent advances, this problem remains challenging for at least two reasons. First, web service is featured with dynamically changing pools of content, rendering traditional collaborative filtering methods inapplicable. Second, the scale of most web services of practical interest calls for solutions that are both fast in learning and computation. In this work, we model personalized recommendation of news articles as a contextual bandit problem, a principled approach in which a learning algorithm sequentially selects articles to serve users based on contextual information about the users and articles, while simultaneously adapting its article-selection strategy based on user-click feedback to maximize total user clicks. The contributions of this work are three-fold. First, we propose a new, general contextual bandit algorithm that is computationally efficient and well motivated from learning theory. Second, we argue that any bandit algorithm can be reliably evaluated offline using previously recorded random traffic. Finally, using this offline evaluation method, we successfully applied our new algorithm to a Yahoo! Front Page Today Module dataset containing over 33 million events. Results showed a 12.5% click lift compared to a standard context-free bandit algorithm, and the advantage becomes even greater when data gets more scarce.

Machine learning algorithms often encounter different or "out-of-distribution" (OOD) data at deployment time, and OOD detection is frequently employed to detect these examples. While it works reasonably well in practice, existing theoretical results on OOD detection are highly pessimistic. In this work, we take a closer look at this problem, and make a distinction between uniform and non-uniform learnability, following PAC learning theory. We characterize under what conditions OOD detection is uniformly and non-uniformly learnable, and we show that in several cases, non-uniform learnability turns a number of negative results into positive. In all cases where OOD detection is learnable, we provide concrete learning algorithms and a sample-complexity analysis.

Within the limited scope of this paper, we argue that artificial general intelligence cannot emerge from current neural network paradigms regardless of scale, nor is such an approach healthy for the field at present. Drawing on various notions, discussions, present-day developments and observations, current debates and critiques, experiments, and so on in between philosophy, including the Chinese Room Argument and Gödelian argument, neuroscientific ideas, computer science, the theoretical consideration of artificial intelligence, and learning theory, we address conceptually that neural networks are architecturally insufficient for genuine understanding. They operate as static function approximators of a limited encoding framework - a 'sophisticated sponge' exhibiting complex behaviours without structural richness that constitute intelligence. We critique the theoretical foundations the field relies on and created of recent times; for example, an interesting heuristic as neural scaling law (as an example, arXiv:2001.08361 ) made prominent in a wrong way of interpretation, The Universal Approximation Theorem addresses the wrong level of abstraction and, in parts, partially, the question of current architectures lacking dynamic restructuring capabilities. We propose a framework distinguishing existential facilities (computational substrate) from architectural organization (interpretive structures), and outline principles for what genuine machine intelligence would require, and furthermore, a conceptual method of structuralizing the richer framework on which the principle of neural network system takes hold.

When reading a story, humans can quickly understand new fictional characters with a few observations, mainly by drawing analogies to fictional and real people they already know. This reflects the few-shot and meta-learning essence of humans' inference of characters' mental states, i.e., theory-of-mind (ToM), which is largely ignored in existing research. We fill this gap with a novel NLP dataset, ToM-in-AMC, the first assessment of machines' meta-learning of ToM in a realistic narrative understanding scenario. Our dataset consists of ~1,000 parsed movie scripts, each corresponding to a few-shot character understanding task that requires models to mimic humans' ability of fast digesting characters with a few starting scenes in a new movie. We propose a novel ToM prompting approach designed to explicitly assess the influence of multiple ToM dimensions. It surpasses existing baseline models, underscoring the significance of modeling multiple ToM dimensions for our task. Our extensive human study verifies that humans are capable of solving our problem by inferring characters' mental states based on their previously seen movies. In comparison, our systems based on either state-of-the-art large language models (GPT-4) or meta-learning algorithms lags >20% behind, highlighting a notable limitation in existing approaches' ToM capabilities.

Library learning compresses a given corpus of programs by extracting common structure from the corpus into reusable library functions. Prior work on library learning suffers from two limitations that prevent it from scaling to larger, more complex inputs. First, it explores too many candidate library functions that are not useful for compression. Second, it is not robust to syntactic variation in the input. We propose library learning modulo theory (LLMT), a new library learning algorithm that additionally takes as input an equational theory for a given problem domain. LLMT uses e-graphs and equality saturation to compactly represent the space of programs equivalent modulo the theory, and uses a novel e-graph anti-unification technique to find common patterns in the corpus more directly and efficiently. We implemented LLMT in a tool named BABBLE. Our evaluation shows that BABBLE achieves better compression orders of magnitude faster than the state of the art. We also provide a qualitative evaluation showing that BABBLE learns reusable functions on inputs previously out of reach for library learning.

How would we know whether a machine truly understands the world? We argue that one key capability is observational theory learning: acquiring reusable theories from pure observations and applying them to new situations. Current visual reasoning benchmarks focus primarily on the latter, presenting each task as a few-shot puzzle grouped by a common rule. We introduce BabyTheorist, a benchmark for controlled training and evaluation of observational theory learning. BabyTheorist generates continual streams of before-after visual observations from hidden compositional programs; during training, learners see only the resulting transitions, with no program labels, task identities, or support sets. To support theory learning and evaluation, BabyTheorist controls the program language, a curriculum over program complexity, recurring frequent subprograms, and a continual train-test protocol with level skipping. Seven representative baselines plateau well below ceiling, with the gap widening as the curriculum advances---evidence that BabyTheorist isolates a capability current program-learning approaches do not yet address.

Language agents increasingly operate over streams of related tasks, yet existing memory systems struggle to convert accumulated experience into reusable knowledge. Retrieval-augmented and structured memory methods record per-session observations effectively, but often couple acquisition and consolidation into a single online process, leaving the agent without a global view across sessions to discover recurring patterns, abstract shared procedures, or prune redundant entries. Inspired by complementary learning systems theory, we propose Auto-Dreamer, a learned offline consolidator for language-agent memory. Auto-Dreamer decouples fast per-session memory acquisition from slow cross-session consolidation. Given a selected working region of a typed memory bank, the consolidator treats the region as read-only evidence, performs bounded tool-use to inspect entries and provenance-linked source trajectories, and synthesizes a fresh compact replacement set that abstracts across sessions and supersedes the original region. We train Auto-Dreamer via GRPO, using end-to-end agent performance as the reward signal to learn how to consolidate memories acquired through fast online experience. Trained on ScienceWorld trajectories alone, Auto-Dreamer outperforms fixed, RL-trained, and prompted memory baselines on ScienceWorld by 7 points while using an active memory bank 12times smaller than the strongest baseline, and continues to lead on held-out ALFWorld and WebArena without retraining -- using 6times less memory than the strongest baseline on ALFWorld.

Machine learning predicts outcomes well, but predictive accuracy does not ensure reliable counterfactual responses. We examine how to combine machine learning and theory for measurement and counterfactual analysis, using maritime CO2 emissions where physics provides a benchmark speed response. Matching hourly tracking data for dry bulk and container ships to annual fuel consumption reported under EU regulations, we compare engineering calculations, structural regressions, hybrid models, and machine learning. Out of sample, all estimated models predict within a few percent of reported totals, outperforming standard engineering calculations. Yet pure machine learning and unrestricted structural regression imply attenuated speed responses. Hybrids preserve the structural component's speed response by excluding speed-related inputs from the machine learning component. A cost-benefit analysis of speed reductions illustrates the policy stakes: an attenuated speed response can flip the sign of net benefits. Accurate aggregate predictions therefore cannot substitute for scrutiny of the restrictions determining counterfactual responses.

Knowledge tracing (KT) has recently been an active research area of computational pedagogy. The task is to model students' mastery level of knowledge concepts based on their responses to the questions in the past, as well as predict the probabilities that they correctly answer subsequent questions in the future. KT tasks were historically solved using statistical modeling methods such as Bayesian inference and factor analysis, but recent advances in deep learning have led to the successive proposals that leverage deep neural networks, including long short-term memory networks, memory-augmented networks and self-attention networks. While those deep models demonstrate superior performance over the traditional approaches, they all neglect the explicit modeling of the learning curve theory, which generally says that more practice on the same knowledge concept enhances one's mastery level of the concept. Based on this theory, we propose a Convolution-Augmented Knowledge Tracing (CAKT) model in this paper. The model employs three-dimensional convolutional neural networks to explicitly learn a student's recent experience on applying the same knowledge concept with that in the next question, and fuses the learnt feature with the feature representing her overall latent knowledge state obtained using a classic LSTM network. The fused feature is then fed into a second LSTM network to predict the student's response to the next question. Experimental results show that CAKT achieves the new state-of-the-art performance in predicting students' responses compared with existing models. We also conduct extensive sensitivity analysis and ablation study to show the stability of the results and justify the particular architecture of CAKT, respectively.

Reinforcement learning (RL) theory has largely focused on proving minimax sample complexity bounds. These require strategic exploration algorithms that use relatively limited function classes for representing the policy or value function. Our goal is to explain why deep RL algorithms often perform well in practice, despite using random exploration and much more expressive function classes like neural networks. Our work arrives at an explanation by showing that many stochastic MDPs can be solved by performing only a few steps of value iteration on the random policy's Q function and then acting greedily. When this is true, we find that it is possible to separate the exploration and learning components of RL, making it much easier to analyze. We introduce a new RL algorithm, SQIRL, that iteratively learns a near-optimal policy by exploring randomly to collect rollouts and then performing a limited number of steps of fitted-Q iteration over those rollouts. Any regression algorithm that satisfies basic in-distribution generalization properties can be used in SQIRL to efficiently solve common MDPs. This can explain why deep RL works, since it is empirically established that neural networks generalize well in-distribution. Furthermore, SQIRL explains why random exploration works well in practice. We leverage SQIRL to derive instance-dependent sample complexity bounds for RL that are exponential only in an "effective horizon" of lookahead and on the complexity of the class used for function approximation. Empirically, we also find that SQIRL performance strongly correlates with PPO and DQN performance in a variety of stochastic environments, supporting that our theoretical analysis is predictive of practical performance. Our code and data are available at https://github.com/cassidylaidlaw/effective-horizon.

Large language models lack persistent, structured memory for long-term interaction and context-sensitive retrieval. Expanding context windows does not solve this: recent evidence shows that context length alone degrades reasoning by up to 85% - even with perfect retrieval. We propose a bio-inspired memory framework grounded in complementary learning systems theory, cognitive behavioral therapy's belief hierarchy, dual-process cognition, and fuzzy-trace theory, organized around three principles: (1) Memory has valence, not just content - pre-computed emotional-associative summaries (valence vectors) organized in an emergent belief hierarchy inspired by Beck's cognitive model enable instant orientation before deliberation; (2) Retrieval defaults to System 1 with System 2 escalation - automatic spreading activation and passive priming as default, with deliberate retrieval only when needed, and graded epistemic states that address hallucination structurally; and (3) Encoding is active, present, and feedback-dependent - a thalamic gateway tags and routes information between stores, while the executive forms gists through curiosity-driven investigation, not passive exposure. Seven functional properties specify what any implementation must satisfy. Over time, the system converges toward System 1 processing - the computational analog of clinical expertise - producing interactions that become cheaper, not more expensive, with experience.

Time series forecasting (TSF) remains a challenging and largely unsolved problem in machine learning, despite significant recent efforts leveraging Large Language Models (LLMs), which predominantly rely on Transformer architectures. Empirical evidence consistently shows that even powerful Transformers often fail to outperform much simpler models, e.g., linear models, on TSF tasks; however, a rigorous theoretical understanding of this phenomenon remains limited. In this paper, we provide a theoretical analysis of Transformers' limitations for TSF through the lens of In-Context Learning (ICL) theory. Specifically, under AR(p) data, we establish that: (1) Linear Self-Attention (LSA) models cannot achieve lower expected MSE than classical linear models for in-context forecasting; (2) as the context length approaches to infinity, LSA asymptotically recovers the optimal linear predictor; and (3) under Chain-of-Thought (CoT) style inference, predictions collapse to the mean exponentially. We empirically validate these findings through carefully designed experiments. Our theory not only sheds light on several previously underexplored phenomena but also offers practical insights for designing more effective forecasting architectures. We hope our work encourages the broader research community to revisit the fundamental theoretical limitations of TSF and to critically evaluate the direct application of increasingly sophisticated architectures without deeper scrutiny.

We show that learning-rate schedules for large model training behave surprisingly similar to a performance bound from non-smooth convex optimization theory. We provide a bound for the constant schedule with linear cooldown; in particular, the practical benefit of cooldown is reflected in the bound due to the absence of logarithmic terms. Further, we show that this surprisingly close match between optimization theory and practice can be exploited for learning-rate tuning: we achieve noticeable improvements for training 124M and 210M Llama-type models by (i) extending the schedule for continued training with optimal learning-rate, and (ii) transferring the optimal learning-rate across schedules.

State space models (SSMs) have shown remarkable empirical performance on many long sequence modeling tasks, but a theoretical understanding of these models is still lacking. In this work, we study the learning dynamics of linear SSMs to understand how covariance structure in data, latent state size, and initialization affect the evolution of parameters throughout learning with gradient descent. We show that focusing on the learning dynamics in the frequency domain affords analytical solutions under mild assumptions, and we establish a link between one-dimensional SSMs and the dynamics of deep linear feed-forward networks. Finally, we analyze how latent state over-parameterization affects convergence time and describe future work in extending our results to the study of deep SSMs with nonlinear connections. This work is a step toward a theory of learning dynamics in deep state space models.

Neural ordinary differential equations (neural ODEs) have rapidly gained prominence as a powerful and unifying framework for conceptualizing artificial neural networks, elegantly connecting the continuous-time modeling of dynamical systems with the discrete, data-driven paradigm of modern deep learning. Beyond their practical advantages they offer fresh theoretical insights into the training and generalization properties of neural networks. The distinctive feature of this framework is its dual dynamical nature: inference dynamics, which govern the ODE evolution during forward computation, and training dynamics, which control the optimization of model parameters. This makes neural ODEs a particularly well-suited theoretical framework for studying a large variety of settings such as multi-layer neural networks (ResNets for example), autoregressive models (with next-token generation dynamics), generative models, and recurrent neural networks in theoretical neuroscience. In this work, we introduce a theoretically grounded class of models for studying neural ODEs trained via online stochastic gradient descent. We solve the training dynamics of these models via dynamical mean field theory and derive learning curves in the high-dimensional limit.

Deep neural networks have demonstrated remarkable performance in supervised learning tasks but require large amounts of labeled data. Self-supervised learning offers an alternative paradigm, enabling the model to learn from data without explicit labels. Information theory has been instrumental in understanding and optimizing deep neural networks. Specifically, the information bottleneck principle has been applied to optimize the trade-off between compression and relevant information preservation in supervised settings. However, the optimal information objective in self-supervised learning remains unclear. In this paper, we review various approaches to self-supervised learning from an information-theoretic standpoint and present a unified framework that formalizes the self-supervised information-theoretic learning problem. We integrate existing research into a coherent framework, examine recent self-supervised methods, and identify research opportunities and challenges. Moreover, we discuss empirical measurement of information-theoretic quantities and their estimators. This paper offers a comprehensive review of the intersection between information theory, self-supervised learning, and deep neural networks.

From the Bayesian perspective, the category of conditional probabilities (a variant of the Kleisli category of the Giry monad, whose objects are measurable spaces and arrows are Markov kernels) gives a nice framework for conceptualization and analysis of many aspects of machine learning. Using categorical methods, we construct models for parametric and nonparametric Bayesian reasoning on function spaces, thus providing a basis for the supervised learning problem. In particular, stochastic processes are arrows to these function spaces which serve as prior probabilities. The resulting inference maps can often be analytically constructed in this symmetric monoidal weakly closed category. We also show how to view general stochastic processes using functor categories and demonstrate the Kalman filter as an archetype for the hidden Markov model.

Conventional federated learning frameworks suffer from several challenges including performance bottlenecks at the central aggregation server, data bias, poor model convergence, and exposure to model poisoning attacks, and limited trust in the centralized infrastructure. In the current paper, a novel game theory-based approach called pFedGame is proposed for decentralized federated learning, best suitable for temporally dynamic networks. The proposed algorithm works without any centralized server for aggregation and incorporates the problem of vanishing gradients and poor convergence over temporally dynamic topology among federated learning participants. The solution comprises two sequential steps in every federated learning round, for every participant. First, it selects suitable peers for collaboration in federated learning. Secondly, it executes a two-player constant sum cooperative game to reach convergence by applying an optimal federated learning aggregation strategy. Experiments performed to assess the performance of pFedGame in comparison to existing methods in decentralized federated learning have shown promising results with accuracy higher than 70% for heterogeneous data.

We present a SemiEmpirical Theory of Learning (SETOL) that explains the remarkable performance of State-Of-The-Art (SOTA) Neural Networks (NNs). We provide a formal explanation of the origin of the fundamental quantities in the phenomenological theory of Heavy-Tailed Self-Regularization (HTSR): the heavy-tailed power-law layer quality metrics, alpha and alpha-hat. In prior work, these metrics have been shown to predict trends in the test accuracies of pretrained SOTA NN models, importantly, without needing access to either testing or training data. Our SETOL uses techniques from statistical mechanics as well as advanced methods from random matrix theory and quantum chemistry. The derivation suggests new mathematical preconditions for ideal learning, including a new metric, ERG, which is equivalent to applying a single step of the Wilson Exact Renormalization Group. We test the assumptions and predictions of SETOL on a simple 3-layer multilayer perceptron (MLP), demonstrating excellent agreement with the key theoretical assumptions. For SOTA NN models, we show how to estimate the individual layer qualities of a trained NN by simply computing the empirical spectral density (ESD) of the layer weight matrices and plugging this ESD into our SETOL formulas. Notably, we examine the performance of the HTSR alpha and the SETOL ERG layer quality metrics, and find that they align remarkably well, both on our MLP and on SOTA NNs.

Counterfactual story retelling exposes LLM shortcomings in constrained narrative solution spaces where they can no longer rely on recalling memorised training data. Ground-truth-based post-training, such as SFT, fails to teach LLMs how to generate logical and rational narrative events. In this paper, we introduce Retell, Reward, Repeat (RRR), an RL-based pipeline synthesising Structuralist Narratology with scalar narrativity to teach storytelling structure. We extend the TimeTravel dataset with human-annotated stages of narrative equilibrium to evaluate reward models. By using d-RLAIF, RRR derives training signals from the narrativity of textual features without the need for reference outputs. Evaluations demonstrate that RRR-trained LLMs outperform few-shot and SFT baselines in logic, rationality, and completeness, with output quality additionally validated by blind human preference. Relying on a small, query-only dataset, RRR provides a linguistically grounded, cost-effective post-training mechanism for storytelling--a domain currently lacking effective post-training methods. RRR highlights the continued relevance of integrating established linguistic theories into contemporary NLP.

Learning to remember over long timescales is fundamentally challenging for recurrent neural networks (RNNs). While much prior work has explored why RNNs struggle to learn long timescales and how to mitigate this, we still lack a clear understanding of the dynamics involved when RNNs learn long timescales via gradient descent. Here we build a mathematical theory of the learning dynamics of linear RNNs trained to integrate white noise. We show that when the initial recurrent weights are small, the dynamics of learning are described by a low-dimensional system that tracks a single outlier eigenvalue of the recurrent weights. This reveals the precise manner in which the long timescale associated with white noise integration is learned. We extend our analyses to RNNs learning a damped oscillatory filter, and find rich dynamical equations for the evolution of a conjugate pair of outlier eigenvalues. Taken together, our analyses build a rich mathematical framework for studying dynamical learning problems salient for both machine learning and neuroscience.

Large language models (LLMs) have been increasingly employed for (interactive) decision-making, via the development of LLM-based autonomous agents. Despite their emerging successes, the performance of LLM agents in decision-making has not been fully investigated through quantitative metrics, especially in the multi-agent setting when they interact with each other, a typical scenario in real-world LLM-agent applications. To better understand the limits of LLM agents in these interactive environments, we propose to study their interactions in benchmark decision-making settings in online learning and game theory, through the performance metric of regret. We first empirically study the {no-regret} behaviors of LLMs in canonical (non-stationary) online learning problems, as well as the emergence of equilibria when LLM agents interact through playing repeated games. We then provide some theoretical insights into the no-regret behaviors of LLM agents, under certain assumptions on the supervised pre-training and the rationality model of human decision-makers who generate the data. Notably, we also identify (simple) cases where advanced LLMs such as GPT-4 fail to be no-regret. To promote the no-regret behaviors, we propose a novel unsupervised training loss of regret-loss, which, in contrast to the supervised pre-training loss, does not require the labels of (optimal) actions. We then establish the statistical guarantee of generalization bound for regret-loss minimization, followed by the optimization guarantee that minimizing such a loss may automatically lead to known no-regret learning algorithms. Our further experiments demonstrate the effectiveness of our regret-loss, especially in addressing the above ``regrettable'' cases.

In reinforcement learning (RL), function approximation errors are known to easily lead to the Q-value overestimations, thus greatly reducing policy performance. This paper presents a distributional soft actor-critic (DSAC) algorithm, which is an off-policy RL method for continuous control setting, to improve the policy performance by mitigating Q-value overestimations. We first discover in theory that learning a distribution function of state-action returns can effectively mitigate Q-value overestimations because it is capable of adaptively adjusting the update stepsize of the Q-value function. Then, a distributional soft policy iteration (DSPI) framework is developed by embedding the return distribution function into maximum entropy RL. Finally, we present a deep off-policy actor-critic variant of DSPI, called DSAC, which directly learns a continuous return distribution by keeping the variance of the state-action returns within a reasonable range to address exploding and vanishing gradient problems. We evaluate DSAC on the suite of MuJoCo continuous control tasks, achieving the state-of-the-art performance.

The precise equivalence between discretized Euclidean field theories and a certain class of probabilistic graphical models, namely the mathematical framework of Markov random fields, opens up the opportunity to investigate machine learning from the perspective of quantum field theory. In this contribution we will demonstrate, through the Hammersley-Clifford theorem, that the φ^{4} scalar field theory on a square lattice satisfies the local Markov property and can therefore be recast as a Markov random field. We will then derive from the φ^{4} theory machine learning algorithms and neural networks which can be viewed as generalizations of conventional neural network architectures. Finally, we will conclude by presenting applications based on the minimization of an asymmetric distance between the probability distribution of the φ^{4} machine learning algorithms and target probability distributions.

Koopman theory turns nonlinear dynamics into a linear spectral problem. In computation, however, everything depends on a hard finite-dimensional choice: the observables must be expressive, nearly invariant under the dynamics, and, ideally, compatible with composition. Deep Koopman methods learn flexible coordinates, whereas structure-preserving methods enforce operator identities on fixed dictionaries. We combine these ideas by introducing Deep Embedded Multiplicative Dynamic Mode Decomposition (DeepMDMD), a method that learns a latent space and a partition of it, while enforcing the Koopman product rule as an exact algebraic constraint. Training alternates between an exact multiplicative operator update and a differentiable latent-clustering step that promotes Koopman closure. The result is a finite transition map on learned latent cells. Its nonzero spectrum lies on the unit circle, its dictionary is shaped by the dynamics rather than by ambient geometry, and forecasts are made in latent coordinates before being decoded to physical space. Across Hamiltonian, chaotic, and fluid examples, DeepMDMD learns dictionaries that are far more compact and dynamically coherent than those produced by geometric MDMD partitions. It reduces spectral pollution, reveals richer continuous-spectrum structure, and gives stable forecasts under severe noise. In high-dimensional flows, including a 158,624-dimensional cylinder wake and a noisy Re=20,000 lid-driven cavity, it preserves coherent structures and long-time spectral statistics where state-space MDMD fails. These results suggest a practical rule for Koopman learning: learn the coordinates, constrain the algebra.

OpenSpiel is a collection of environments and algorithms for research in general reinforcement learning and search/planning in games. OpenSpiel supports n-player (single- and multi- agent) zero-sum, cooperative and general-sum, one-shot and sequential, strictly turn-taking and simultaneous-move, perfect and imperfect information games, as well as traditional multiagent environments such as (partially- and fully- observable) grid worlds and social dilemmas. OpenSpiel also includes tools to analyze learning dynamics and other common evaluation metrics. This document serves both as an overview of the code base and an introduction to the terminology, core concepts, and algorithms across the fields of reinforcement learning, computational game theory, and search.

Modern techniques like contrastive learning have been effectively used in many areas, including computer vision, natural language processing, and graph-structured data. Creating positive examples that assist the model in learning robust and discriminative representations is a crucial stage in contrastive learning approaches. Usually, preset human intuition directs the selection of relevant data augmentations. Due to patterns that are easily recognized by humans, this rule of thumb works well in the vision and language domains. However, it is impractical to visually inspect the temporal structures in time series. The diversity of time series augmentations at both the dataset and instance levels makes it difficult to choose meaningful augmentations on the fly. In this study, we address this gap by analyzing time series data augmentation using information theory and summarizing the most commonly adopted augmentations in a unified format. We then propose a contrastive learning framework with parametric augmentation, AutoTCL, which can be adaptively employed to support time series representation learning. The proposed approach is encoder-agnostic, allowing it to be seamlessly integrated with different backbone encoders. Experiments on univariate forecasting tasks demonstrate the highly competitive results of our method, with an average 6.5\% reduction in MSE and 4.7\% in MAE over the leading baselines. In classification tasks, AutoTCL achieves a 1.2% increase in average accuracy.

The rise of Deep Generative Models (DGM) has enabled the generation of high-quality synthetic data. When used to augment authentic data in Deep Metric Learning (DML), these synthetic samples enhance intra-class diversity and improve the performance of downstream DML tasks. We introduce BLenDeR, a diffusion sampling method designed to increase intra-class diversity for DML in a controllable way by leveraging set-theory inspired union and intersection operations on denoising residuals. The union operation encourages any attribute present across multiple prompts, while the intersection extracts the common direction through a principal component surrogate. These operations enable controlled synthesis of diverse attribute combinations within each class, addressing key limitations of existing generative approaches. Experiments on standard DML benchmarks demonstrate that BLenDeR consistently outperforms state-of-the-art baselines across multiple datasets and backbones. Specifically, BLenDeR achieves 3.7% increase in Recall@1 on CUB-200 and a 1.8% increase on Cars-196, compared to state-of-the-art baselines under standard experimental settings.

Learning complex functions that involve multi-step reasoning poses a significant challenge for standard supervised learning from input-output examples. Chain-of-thought (CoT) supervision, which provides intermediate reasoning steps together with the final output, has emerged as a powerful empirical technique, underpinning much of the recent progress in the reasoning capabilities of large language models. This paper develops a statistical theory of learning under CoT supervision. A key characteristic of the CoT setting, in contrast to standard supervision, is the mismatch between the training objective (CoT risk) and the test objective (end-to-end risk). A central part of our analysis, distinguished from prior work, is explicitly linking those two types of risk to achieve sharper sample complexity bounds. This is achieved via the *CoT information measure* I_{D, h_star}^{CoT}(epsilon; calH), which quantifies the additional discriminative power gained from observing the reasoning process. The main theoretical results demonstrate how CoT supervision can yield significantly faster learning rates compared to standard E2E supervision. Specifically, it is shown that the sample complexity required to achieve a target E2E error epsilon scales as d/I_{D, h_star}^{CoT}(epsilon; calH), where d is a measure of hypothesis class complexity, which can be much faster than standard d/epsilon rates. Information-theoretic lower bounds in terms of the CoT information are also obtained. Together, these results suggest that CoT information is a fundamental measure of statistical complexity for learning under chain-of-thought supervision.

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

Existing agent memory remains predominantly reactive and retrieval-based, lacking the capacity to autonomously organize experience into persistent cognitive structure. Toward genuinely autonomous agents, we introduce Cognifold, a brain-inspired "always-on" agent memory designed for the next generation of proactive assistants. CogniFold continuously folds fragmented event streams into self-emerging cognitive structures, bootstrapping progressively higher-level cognition from incoming events and accumulated knowledge. We ground this by extending Complementary Learning Systems (CLS) theory from two layers (hippocampus, neocortex) to three, adding a prefrontal intent layer. Emulating the prefrontal cortex as the locus of intentional control and decision-making, CogniFold achieves this through graph-topology self-organization: cognitive structures proactively assemble under the stream, merge when semantically similar, decay when stale, relink through associative recall, and surface intents when concept-cluster density crosses a threshold. We evaluate structural formation using CogEval-Bench, demonstrating that CogniFold uniquely produces memory structures that match cognitive expectations and concept emergence. Furthermore, across 7 broad-coverage benchmarks spanning five cognitive domains, we validate that CogniFold simultaneously performs robustly on conventional memory benchmarks.

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

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

We show that standard Transformers without graph-specific modifications can lead to promising results in graph learning both in theory and practice. Given a graph, we simply treat all nodes and edges as independent tokens, augment them with token embeddings, and feed them to a Transformer. With an appropriate choice of token embeddings, we prove that this approach is theoretically at least as expressive as an invariant graph network (2-IGN) composed of equivariant linear layers, which is already more expressive than all message-passing Graph Neural Networks (GNN). When trained on a large-scale graph dataset (PCQM4Mv2), our method coined Tokenized Graph Transformer (TokenGT) achieves significantly better results compared to GNN baselines and competitive results compared to Transformer variants with sophisticated graph-specific inductive bias. Our implementation is available at https://github.com/jw9730/tokengt.

We introduce Meta MLGym and MLGym-Bench, a new framework and benchmark for evaluating and developing LLM agents on AI research tasks. This is the first Gym environment for machine learning (ML) tasks, enabling research on reinforcement learning (RL) algorithms for training such agents. MLGym-bench consists of 13 diverse and open-ended AI research tasks from diverse domains such as computer vision, natural language processing, reinforcement learning, and game theory. Solving these tasks requires real-world AI research skills such as generating new ideas and hypotheses, creating and processing data, implementing ML methods, training models, running experiments, analyzing the results, and iterating through this process to improve on a given task. We evaluate a number of frontier large language models (LLMs) on our benchmarks such as Claude-3.5-Sonnet, Llama-3.1 405B, GPT-4o, o1-preview, and Gemini-1.5 Pro. Our MLGym framework makes it easy to add new tasks, integrate and evaluate models or agents, generate synthetic data at scale, as well as develop new learning algorithms for training agents on AI research tasks. We find that current frontier models can improve on the given baselines, usually by finding better hyperparameters, but do not generate novel hypotheses, algorithms, architectures, or substantial improvements. We open-source our framework and benchmark to facilitate future research in advancing the AI research capabilities of LLM agents.

Test-time Scaling (TTS) has been demonstrated to significantly enhance the reasoning capabilities of Large Language Models (LLMs) during the inference phase without altering model parameters. However, existing TTS methods are largely independent, implying that LLMs have not yet evolved to progressively learn how to scale more effectively. With the objective of evolving LLMs to learn ``how to scale test-time computation,'' we propose LatentEvolve, a self-evolving latent TTS framework inspired by the complementary learning system (CLS) theory. Analogous to the human brain's dual system of a fast-recall hippocampus and a slow-consolidating neocortex, LatentEvolve comprises two evolutionary components: daytime scaling, which rapidly retrieves historical latent representations to better guide current LLM reasoning; and nighttime scaling, which integrates past latent optimizations in a manner akin to the human brain's consolidation of experiences during sleep. The alternation of daytime and nighttime processes facilitates a fast and slow evolution of LLM TTS, mirroring human cognitive dynamics in a fully unsupervised manner. Extensive experiments across eight benchmarks and five model backbones demonstrate that our LatentEvolve surpasses state-of-the-art TTS methods such as LatentSeek and TTRL by up to 13.33% and exhibits exceptional cross-domain and cross-backbone generalization.

The successes of modern deep machine learning methods are founded on their ability to transform inputs across multiple layers to build good high-level representations. It is therefore critical to understand this process of representation learning. However, standard theoretical approaches (formally NNGPs) involving infinite width limits eliminate representation learning. We therefore develop a new infinite width limit, the Bayesian representation learning limit, that exhibits representation learning mirroring that in finite-width models, yet at the same time, retains some of the simplicity of standard infinite-width limits. In particular, we show that Deep Gaussian processes (DGPs) in the Bayesian representation learning limit have exactly multivariate Gaussian posteriors, and the posterior covariances can be obtained by optimizing an interpretable objective combining a log-likelihood to improve performance with a series of KL-divergences which keep the posteriors close to the prior. We confirm these results experimentally in wide but finite DGPs. Next, we introduce the possibility of using this limit and objective as a flexible, deep generalisation of kernel methods, that we call deep kernel machines (DKMs). Like most naive kernel methods, DKMs scale cubically in the number of datapoints. We therefore use methods from the Gaussian process inducing point literature to develop a sparse DKM that scales linearly in the number of datapoints. Finally, we extend these approaches to NNs (which have non-Gaussian posteriors) in the Appendices.

Continual learning (CL), which aims to learn a sequence of tasks, has attracted significant recent attention. However, most work has focused on the experimental performance of CL, and theoretical studies of CL are still limited. In particular, there is a lack of understanding on what factors are important and how they affect "catastrophic forgetting" and generalization performance. To fill this gap, our theoretical analysis, under overparameterized linear models, provides the first-known explicit form of the expected forgetting and generalization error. Further analysis of such a key result yields a number of theoretical explanations about how overparameterization, task similarity, and task ordering affect both forgetting and generalization error of CL. More interestingly, by conducting experiments on real datasets using deep neural networks (DNNs), we show that some of these insights even go beyond the linear models and can be carried over to practical setups. In particular, we use concrete examples to show that our results not only explain some interesting empirical observations in recent studies, but also motivate better practical algorithm designs of CL.

Over the past two decades machine learning has permeated almost every realm of technology. At the same time, many researchers have begun using category theory as a unifying language, facilitating communication between different scientific disciplines. It is therefore unsurprising that there is a burgeoning interest in applying category theory to machine learning. We aim to document the motivations, goals and common themes across these applications. We touch on gradient-based learning, probability, and equivariant learning.

Contrastive learning -- a modern approach to extract useful representations from unlabeled data by training models to distinguish similar samples from dissimilar ones -- has driven significant progress in foundation models. In this work, we develop a new theoretical framework for analyzing data augmentation-based contrastive learning, with a focus on SimCLR as a representative example. Our approach is based on the concept of approximate sufficient statistics, which we extend beyond its original definition in oko2025statistical for contrastive language-image pretraining (CLIP) using KL-divergence. We generalize it to equivalent forms and general f-divergences, and show that minimizing SimCLR and other contrastive losses yields encoders that are approximately sufficient. Furthermore, we demonstrate that these near-sufficient encoders can be effectively adapted to downstream regression and classification tasks, with performance depending on their sufficiency and the error induced by data augmentation in contrastive learning. Concrete examples in linear regression and topic classification are provided to illustrate the broad applicability of our results.

Recent years have witnessed a surge in the number of large language models (LLMs), yet efficiently managing and utilizing these vast resources remains a significant challenge. In this work, we explore how to learn compact representations of LLM abilities that can facilitate downstream tasks, such as model routing and performance prediction on new benchmarks. We frame this problem as estimating the probability that a given model will correctly answer a specific query. Inspired by the item response theory (IRT) in psychometrics, we model this probability as a function of three key factors: (i) the model's multi-skill ability vector, (2) the query's discrimination vector that separates models of differing skills, and (3) the query's difficulty scalar. To learn these parameters jointly, we introduce a Mixture-of-Experts (MoE) network that couples model- and query-level embeddings. Extensive experiments demonstrate that our approach leads to state-of-the-art performance in both model routing and benchmark accuracy prediction. Moreover, analysis validates that the learned parameters encode meaningful, interpretable information about model capabilities and query characteristics.

Continual learning (CL) has garnered significant attention because of its ability to adapt to new tasks that arrive over time. Catastrophic forgetting (of old tasks) has been identified as a major issue in CL, as the model adapts to new tasks. The Mixture-of-Experts (MoE) model has recently been shown to effectively mitigate catastrophic forgetting in CL, by employing a gating network to sparsify and distribute diverse tasks among multiple experts. However, there is a lack of theoretical analysis of MoE and its impact on the learning performance in CL. This paper provides the first theoretical results to characterize the impact of MoE in CL via the lens of overparameterized linear regression tasks. We establish the benefit of MoE over a single expert by proving that the MoE model can diversify its experts to specialize in different tasks, while its router learns to select the right expert for each task and balance the loads across all experts. Our study further suggests an intriguing fact that the MoE in CL needs to terminate the update of the gating network after sufficient training rounds to attain system convergence, which is not needed in the existing MoE studies that do not consider the continual task arrival. Furthermore, we provide explicit expressions for the expected forgetting and overall generalization error to characterize the benefit of MoE in the learning performance in CL. Interestingly, adding more experts requires additional rounds before convergence, which may not enhance the learning performance. Finally, we conduct experiments on both synthetic and real datasets to extend these insights from linear models to deep neural networks (DNNs), which also shed light on the practical algorithm design for MoE in CL.

Why does contrastive learning with simple images and augmentations yield useful representations for downstream tasks? We address this question by analytically computing the optimal representation in terms of a contrastive loss for a range of basic augmentations and any image dataset with stationary statistics. We show that for certain augmentations the optimum can be attained by a CNN whose first layer filters are sinusoids, followed by a pointwise nonlinearity, global average pooling, and a final linear layer that performs partial whitening. We also show that the optimal weights in such CNNs for more complicated augmentations are still sinusoids. The frequencies of the sinusoids and their weights can be computed using a simple waterfilling algorithm given the dataset's expected power spectrum. Experiments with different image datasets and augmentations show that such CNNs trained with SGD empirically learn sinusoids in their first layer and to perform partial whitening

Continual learning, the ability of a model to adapt to an ongoing sequence of tasks without forgetting earlier ones, is a central goal of artificial intelligence. To better understand its underlying mechanisms, we study the limitations of continual learning in a tractable yet representative setting. Specifically, we analyze one-hidden-layer quadratic neural networks trained by gradient descent on a sequence of XOR-cluster datasets with Gaussian noise, where different tasks correspond to clusters with orthogonal means. Our analysis is based on a tight characterization of gradient descent dynamics for the training loss, which yields explicit bounds on the rate of train-time forgetting as functions of the number of iterations, sample size, number of tasks, and hidden-layer width. We then leverage an algorithmic stability framework to bound the generalization gap, leading to corresponding guarantees on test-time forgetting. Together, our results provide the first closed-form guarantees for forgetting in continual learning with neural networks and show how key problem parameters jointly govern forgetting dynamics. Numerical experiments corroborate our theoretical results.

Kohn--Sham density functional theory (DFT) underpins electronic-structure simulations, but repeated orbital diagonalizations lead to cubic scaling, restricting quantum calculations to modest scales only. Eliminating these auxiliary orbitals while retaining Kohn--Sham accuracy is the central goal of orbital-free DFT, but both analytical and machine-learning methods have so far fallen short. Prior learning approaches either try to learn the variational kinetic-energy functionals, which are ill-conditioned, or directly predict the ground state, which extrapolate poorly to larger systems. Instead, we identify the Kohn--Sham map as the right learning target for orbital-free DFT. It maps a Kohn--Sham potential directly to the corresponding density and noninteracting kinetic energy, quantities otherwise obtained through an orbital diagonalization. Focusing on the density component in this work, a domain-invariant SE(3)-equivariant Fourier neural operator learns to predict it from the potential as input on real-space grids, enabling stable quasi-linear scaling SCFs. Trained jointly on 8,504 molecules and solids, a single model generalizes to out-of-distribution organic molecules, insulators, and metals. For the first time, the same method converges SCFs across these systems without explicitly constructing Kohn--Sham orbitals, while reproducing densities, electronic spectra, and structural observables at Kohn--Sham DFT accuracy. Linear-scaling SCFs additionally allow converging magnesium dislocation densities containing up to 82,500 valence electrons on a single GPU.

People readily generalize knowledge to novel domains and stimuli. We present a theory, instantiated in a computational model, based on the idea that cross-domain generalization in humans is a case of analogical inference over structured (i.e., symbolic) relational representations. The model is an extension of the LISA and DORA models of relational inference and learning. The resulting model learns both the content and format (i.e., structure) of relational representations from non-relational inputs without supervision, when augmented with the capacity for reinforcement learning, leverages these representations to learn individual domains, and then generalizes to new domains on the first exposure (i.e., zero-shot learning) via analogical inference. We demonstrate the capacity of the model to learn structured relational representations from a variety of simple visual stimuli, and to perform cross-domain generalization between video games (Breakout and Pong) and between several psychological tasks. We demonstrate that the model's trajectory closely mirrors the trajectory of children as they learn about relations, accounting for phenomena from the literature on the development of children's reasoning and analogy making. The model's ability to generalize between domains demonstrates the flexibility afforded by representing domains in terms of their underlying relational structure, rather than simply in terms of the statistical relations between their inputs and outputs.

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

The paper ``Tropical Geometry of Deep Neural Networks'' by L. Zhang et al. introduces an equivalence between integer-valued neural networks (IVNN) with ReLU_{t} and tropical rational functions, which come with a map to polytopes. Here, IVNN refers to a network with integer weights but real biases, and ReLU_{t} is defined as ReLU_{t}(x)=max(x,t) for tinRcup{-infty}. For every poset with n points, there exists a corresponding order polytope, i.e., a convex polytope in the unit cube [0,1]^n whose coordinates obey the inequalities of the poset. We study neural networks whose associated polytope is an order polytope. We then explain how posets with four points induce neural networks that can be interpreted as 2times 2 convolutional filters. These poset filters can be added to any neural network, not only IVNN. Similarly to maxout, poset pooling filters update the weights of the neural network during backpropagation with more precision than average pooling, max pooling, or mixed pooling, without the need to train extra parameters. We report experiments that support our statements. We also define the structure of algebra over the operad of posets on poset neural networks and tropical polynomials. This formalism allows us to study the composition of poset neural network arquitectures and the effect on their corresponding Newton polytopes, via the introduction of the generalization of two operations on polytopes: the Minkowski sum and the convex envelope.

Semantic vectors are learned from data to express semantic relationships between elements of information, for the purpose of solving and informing downstream tasks. Other models exist that learn to map and classify supervised data. However, the two worlds of learning rarely interact to inform one another dynamically, whether across types of data or levels of semantics, in order to form a unified model. We explore the research problem of learning these vectors and propose a framework for learning the semantics of knowledge incrementally and online, across multiple mediums of data, via binary vectors. We discuss the aspects of this framework to spur future research on this approach and problem.

This paper addresses the general problem of reinforcement learning (RL) in partially observable environments. In 2013, our large RL recurrent neural networks (RNNs) learned from scratch to drive simulated cars from high-dimensional video input. However, real brains are more powerful in many ways. In particular, they learn a predictive model of their initially unknown environment, and somehow use it for abstract (e.g., hierarchical) planning and reasoning. Guided by algorithmic information theory, we describe RNN-based AIs (RNNAIs) designed to do the same. Such an RNNAI can be trained on never-ending sequences of tasks, some of them provided by the user, others invented by the RNNAI itself in a curious, playful fashion, to improve its RNN-based world model. Unlike our previous model-building RNN-based RL machines dating back to 1990, the RNNAI learns to actively query its model for abstract reasoning and planning and decision making, essentially "learning to think." The basic ideas of this report can be applied to many other cases where one RNN-like system exploits the algorithmic information content of another. They are taken from a grant proposal submitted in Fall 2014, and also explain concepts such as "mirror neurons." Experimental results will be described in separate papers.

Understanding how deep neural networks learn useful internal representations from data remains a central open problem in the theory of deep learning. We introduce Neural Low-Degree Filtering (Neural LoFi), a stylized limit of gradient-based training in which hierarchical feature learning becomes an explicit iterative spectral procedure. In this limit, the dynamics at each layer decouple: given the current representation, the next layer selects directions with maximal accessible low-degree correlation to the label. This yields a tractable surrogate mechanism for deep learning, together with a natural kernel-space interpretation. Neural LoFi provides a mathematically explicit framework for studying multi-layer feature learning beyond the lazy regime. It predicts how representations are selected layer by layer, explains how emergence of concepts arises with given sample complexity,and gives a concrete mechanism by which depth progressively constructs new features from old ones through low-degree compositionality. We complement the theory with mechanistic experiments on fully connected and convolutional architectures, showing that Neural LoFi improves over lazy random-feature baselines, recovers meaningful structured filters, and predicts representations aligned with early gradient-descent feature discovery with real datasets.

Inspired by the foundational works by Spivak and Fong and Cruttwell et al., we introduce a categorical framework to formalize Bayesian inference and learning. The two key ideas at play here are the notions of Bayesian inversions and the functor GL as constructed by Cruttwell et al.. In this context, we find that Bayesian learning is the simplest case of the learning paradigm. We then obtain categorical formulations of batch and sequential Bayes updates while also verifying that the two coincide in a specific example.

Many learning algorithms have invariances: when their training data is transformed in certain ways, the function they learn transforms in a predictable manner. Here we formalize this notion using concepts from the mathematical field of category theory. The invariances that a supervised learning algorithm possesses are formalized by categories of predictor and target spaces, whose morphisms represent the algorithm's invariances, and an index category whose morphisms represent permutations of the training examples. An invariant learning algorithm is a natural transformation between two functors from the product of these categories to the category of sets, representing training datasets and learned functions respectively. We illustrate the framework by characterizing and contrasting the invariances of linear regression and ridge regression.

We study the effect of mini-batching on the loss landscape of deep neural networks using spiked, field-dependent random matrix theory. We demonstrate that the magnitude of the extremal values of the batch Hessian are larger than those of the empirical Hessian. We also derive similar results for the Generalised Gauss-Newton matrix approximation of the Hessian. As a consequence of our theorems we derive an analytical expressions for the maximal learning rates as a function of batch size, informing practical training regimens for both stochastic gradient descent (linear scaling) and adaptive algorithms, such as Adam (square root scaling), for smooth, non-convex deep neural networks. Whilst the linear scaling for stochastic gradient descent has been derived under more restrictive conditions, which we generalise, the square root scaling rule for adaptive optimisers is, to our knowledge, completely novel. %For stochastic second-order methods and adaptive methods, we derive that the minimal damping coefficient is proportional to the ratio of the learning rate to batch size. We validate our claims on the VGG/WideResNet architectures on the CIFAR-100 and ImageNet datasets. Based on our investigations of the sub-sampled Hessian we develop a stochastic Lanczos quadrature based on the fly learning rate and momentum learner, which avoids the need for expensive multiple evaluations for these key hyper-parameters and shows good preliminary results on the Pre-Residual Architecure for CIFAR-100.

We present a theory for the previously unexplained divergent behavior noticed in the training of large language models. We argue that the phenomenon is an artifact of the dominant optimization algorithm used for training, called Adam. We observe that Adam can enter a state in which the parameter update vector has a relatively large norm and is essentially uncorrelated with the direction of descent on the training loss landscape, leading to divergence. This artifact is more likely to be observed in the training of a deep model with a large batch size, which is the typical setting of large-scale language model training. To argue the theory, we present observations from the training runs of the language models of different scales: 7 billion, 30 billion, 65 billion, and 546 billion parameters.

In this paper, we explore the application of mean field theory, a technique from statistical physics, to deep metric learning and address the high training complexity commonly associated with conventional metric learning loss functions. By adapting mean field theory for deep metric learning, we develop an approach to design classification-based loss functions from pair-based ones, which can be considered complementary to the proxy-based approach. Applying the mean field theory to two pair-based loss functions, we derive two new loss functions, MeanFieldContrastive and MeanFieldClassWiseMultiSimilarity losses, with reduced training complexity. We extensively evaluate these derived loss functions on three image-retrieval datasets and demonstrate that our loss functions outperform baseline methods in two out of the three datasets.

Contemporary embodied agents, such as Voyager in Minecraft, have demonstrated promising capabilities in open-ended individual learning. However, when powered with open large language models (LLMs), these agents often struggle with rudimentary tasks, even when fine-tuned on domain-specific knowledge. Inspired by human cultural learning, we present \collabvoyager, a novel framework that enhances Voyager with lifelong collaborative learning through explicit perspective-taking. \collabvoyager introduces three key innovations: (1) theory of mind representations linking percepts, beliefs, desires, and actions; (2) natural language communication between agents; and (3) semantic memory of task and environment knowledge and episodic memory of collaboration episodes. These advancements enable agents to reason about their and others' mental states, empirically addressing two prevalent failure modes: false beliefs and faulty task executions. In mixed-expertise Minecraft experiments, \collabvoyager agents outperform Voyager counterparts, significantly improving task completion rate by 66.6% (+39.4%) for collecting one block of dirt and 70.8% (+20.8%) for collecting one wood block. They exhibit emergent behaviors like knowledge transfer from expert to novice agents and collaborative code correction. \collabvoyager agents also demonstrate the ability to adapt to out-of-distribution tasks by using their previous experiences and beliefs obtained through collaboration. In this open-ended social learning paradigm, \collabvoyager paves the way for the democratic development of embodied AI, where agents learn in deployment from both peer and environmental feedback.

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when dealing with strongly correlated systems. To address these shortcomings, recent work has begun to explore how machine learning can expand the capabilities of DFT; an endeavor with many open questions and technical challenges. In this work, we present Grad DFT: a fully differentiable JAX-based DFT library, enabling quick prototyping and experimentation with machine learning-enhanced exchange-correlation energy functionals. Grad DFT employs a pioneering parametrization of exchange-correlation functionals constructed using a weighted sum of energy densities, where the weights are determined using neural networks. Moreover, Grad DFT encompasses a comprehensive suite of auxiliary functions, notably featuring a just-in-time compilable and fully differentiable self-consistent iterative procedure. To support training and benchmarking efforts, we additionally compile a curated dataset of experimental dissociation energies of dimers, half of which contain transition metal atoms characterized by strong electronic correlations. The software library is tested against experimental results to study the generalization capabilities of a neural functional across potential energy surfaces and atomic species, as well as the effect of training data noise on the resulting model accuracy.

We aim to understand grokking, a phenomenon where models generalize long after overfitting their training set. We present both a microscopic analysis anchored by an effective theory and a macroscopic analysis of phase diagrams describing learning performance across hyperparameters. We find that generalization originates from structured representations whose training dynamics and dependence on training set size can be predicted by our effective theory in a toy setting. We observe empirically the presence of four learning phases: comprehension, grokking, memorization, and confusion. We find representation learning to occur only in a "Goldilocks zone" (including comprehension and grokking) between memorization and confusion. We find on transformers the grokking phase stays closer to the memorization phase (compared to the comprehension phase), leading to delayed generalization. The Goldilocks phase is reminiscent of "intelligence from starvation" in Darwinian evolution, where resource limitations drive discovery of more efficient solutions. This study not only provides intuitive explanations of the origin of grokking, but also highlights the usefulness of physics-inspired tools, e.g., effective theories and phase diagrams, for understanding deep learning.

Large language models and deep neural networks achieve strong performance but suffer from reliability issues and high computational cost. This thesis proposes a unified framework based on spectral geometry and random matrix theory to address both problems by analyzing the eigenvalue structure of hidden activations. The first contribution, EigenTrack, is a real-time method for detecting hallucinations and out-of-distribution behavior in language and vision-language models using spectral features and their temporal dynamics. The second contribution, RMT-KD, is a principled compression method that identifies informative spectral components and applies iterative knowledge distillation to produce compact and efficient models while preserving accuracy. Together, these results show that spectral statistics provide interpretable and robust signals for monitoring uncertainty and guiding compression in large-scale neural networks.

Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to compute the kinetic energy as a functional of the electron density only. We here set out to learn the kinetic energy functional from ground truth provided by the more expensive Kohn-Sham density functional theory. Such learning is confronted with two key challenges: Giving the model sufficient expressivity and spatial context while limiting the memory footprint to afford computations on a GPU; and creating a sufficiently broad distribution of training data to enable iterative density optimization even when starting from a poor initial guess. In response, we introduce KineticNet, an equivariant deep neural network architecture based on point convolutions adapted to the prediction of quantities on molecular quadrature grids. Important contributions include convolution filters with sufficient spatial resolution in the vicinity of the nuclear cusp, an atom-centric sparse but expressive architecture that relays information across multiple bond lengths; and a new strategy to generate varied training data by finding ground state densities in the face of perturbations by a random external potential. KineticNet achieves, for the first time, chemical accuracy of the learned functionals across input densities and geometries of tiny molecules. For two electron systems, we additionally demonstrate OF-DFT density optimization with chemical accuracy.

This paper investigates an important problem of an appropriate variance-covariance matrix estimation in the Modern Portfolio Theory. We propose a novel framework for variancecovariance matrix estimation for purposes of the portfolio optimization, which is based on deep learning models. We employ the long short-term memory (LSTM) recurrent neural networks (RNN) along with two probabilistic deep learning models: DeepVAR and GPVAR to the task of one-day ahead multivariate forecasting. We then use these forecasts to optimize portfolios of stocks and cryptocurrencies. Our analysis presents results across different combinations of observation windows and rebalancing periods to compare performances of classical and deep learning variance-covariance estimation methods. The conclusions of the study are that although the strategies (portfolios) performance differed significantly between different combinations of parameters, generally the best results in terms of the information ratio and annualized returns are obtained using the LSTM-RNN models. Moreover, longer observation windows translate into better performance of the deep learning models indicating that these methods require longer windows to be able to efficiently capture the long-term dependencies of the variance-covariance matrix structure. Strategies with less frequent rebalancing typically perform better than these with the shortest rebalancing windows across all considered methods.