Daily Papers

Large language models (LLMs) generalize smoothly across continuous semantic spaces, yet strict logical reasoning demands the formation of discrete decision boundaries. Prevailing theories relying on linear isometric projections fail to resolve this fundamental tension. In this work, we argue that task context operates as a non-isometric dynamical operator that enforces a necessary "topological distortion." By applying Gram-Schmidt decomposition to residual-stream activations , we reveal a dual-modulation mechanism driving this process: a class-agnostic topological preservation that anchors global structure to prevent semantic collapse, and a specific algebraic divergence that directionally tears apart cross-class concepts to forge logical boundaries. We validate this geometric evolution across a gradient of tasks, from simple mapping to complex primality testing. Crucially, targeted specific vector ablation establishes a strict causal binding between this topology and model function: algebraically erasing the divergence component collapses parity classification accuracy from 100% to chance levels (38.57%). Furthermore, we uncover a three-phase layer-wise geometric dynamic and demonstrate that under social pressure prompts, models fail to generate sufficient divergence. This results in a "manifold entanglement" that geometrically explains sycophancy and hallucination. Ultimately, our findings revise the linear-isometric presumption, demonstrating that the emergence of discrete logic in LLMs is purchased at an irreducible cost of topological deformation.

We propose a direct estimation method for R\'{e}nyi and f-divergence measures based on a new graph theoretical interpretation. Suppose that we are given two sample sets X and Y, respectively with N and M samples, where eta:=M/N is a constant value. Considering the k-nearest neighbor (k-NN) graph of Y in the joint data set (X,Y), we show that the average powered ratio of the number of X points to the number of Y points among all k-NN points is proportional to R\'{e}nyi divergence of X and Y densities. A similar method can also be used to estimate f-divergence measures. We derive bias and variance rates, and show that for the class of gamma-H\"{o}lder smooth functions, the estimator achieves the MSE rate of O(N^{-2gamma/(gamma+d)}). Furthermore, by using a weighted ensemble estimation technique, for density functions with continuous and bounded derivatives of up to the order d, and some extra conditions at the support set boundary, we derive an ensemble estimator that achieves the parametric MSE rate of O(1/N). Our estimators are more computationally tractable than other competing estimators, which makes them appealing in many practical applications.

Weight-sharing neural architecture search (NAS) is an effective technique for automating efficient neural architecture design. Weight-sharing NAS builds a supernet that assembles all the architectures as its sub-networks and jointly trains the supernet with the sub-networks. The success of weight-sharing NAS heavily relies on distilling the knowledge of the supernet to the sub-networks. However, we find that the widely used distillation divergence, i.e., KL divergence, may lead to student sub-networks that over-estimate or under-estimate the uncertainty of the teacher supernet, leading to inferior performance of the sub-networks. In this work, we propose to improve the supernet training with a more generalized alpha-divergence. By adaptively selecting the alpha-divergence, we simultaneously prevent the over-estimation or under-estimation of the uncertainty of the teacher model. We apply the proposed alpha-divergence based supernets training to both slimmable neural networks and weight-sharing NAS, and demonstrate significant improvements. Specifically, our discovered model family, AlphaNet, outperforms prior-art models on a wide range of FLOPs regimes, including BigNAS, Once-for-All networks, and AttentiveNAS. We achieve ImageNet top-1 accuracy of 80.0% with only 444M FLOPs. Our code and pretrained models are available at https://github.com/facebookresearch/AlphaNet.

Recently, a series of papers proposed deep learning-based approaches to sample from unnormalized target densities using controlled diffusion processes. In this work, we identify these approaches as special cases of the Schr\"odinger bridge problem, seeking the most likely stochastic evolution between a given prior distribution and the specified target. We further generalize this framework by introducing a variational formulation based on divergences between path space measures of time-reversed diffusion processes. This abstract perspective leads to practical losses that can be optimized by gradient-based algorithms and includes previous objectives as special cases. At the same time, it allows us to consider divergences other than the reverse Kullback-Leibler divergence that is known to suffer from mode collapse. In particular, we propose the so-called log-variance loss, which exhibits favorable numerical properties and leads to significantly improved performance across all considered approaches.

We introduce a novel method for solving density-based topology optimization problems: Sigmoidal Mirror descent with a Projected Latent variable (SiMPL). The SiMPL method (pronounced as ``the simple method'') optimizes a design using only first-order derivative information of the objective function. The bound constraints on the density field are enforced with the help of the (negative) Fermi--Dirac entropy, which is also used to define a non-symmetric distance function called a Bregman divergence on the set of admissible designs. This Bregman divergence leads to a simple update rule that is further simplified with the help of a so-called latent variable. Because the SiMPL method involves discretizing the latent variable, it produces a sequence of pointwise-feasible iterates, even when high-order finite elements are used in the discretization. Numerical experiments demonstrate that the method outperforms other popular first-order optimization algorithms. To outline the general applicability of the technique, we include examples with (self-load) compliance minimization and compliant mechanism optimization problems.

Effective cross-modal retrieval requires robust alignment of heterogeneous data types. Most existing methods focus on bi-modal retrieval tasks and rely on distributional alignment techniques such as Kullback-Leibler divergence, Maximum Mean Discrepancy, and correlation alignment. However, these methods often suffer from critical limitations, including numerical instability, sensitivity to hyperparameters, and their inability to capture the full structure of the underlying distributions. In this paper, we introduce the Cauchy-Schwarz (CS) divergence, a hyperparameter-free measure that improves both training stability and retrieval performance. We further propose a novel Generalized CS (GCS) divergence inspired by H\"older's inequality. This extension enables direct alignment of three or more modalities within a unified mathematical framework through a bidirectional circular comparison scheme, eliminating the need for exhaustive pairwise comparisons. Extensive experiments on six benchmark datasets demonstrate the effectiveness of our method in both bi-modal and tri-modal retrieval tasks. The code of our CS/GCS divergence is publicly available at https://github.com/JiahaoZhang666/CSD.

Construction of ambiguity set in robust optimization relies on the choice of divergences between probability distributions. In distribution learning, choosing appropriate probability distributions based on observed data is critical for approximating the true distribution. To improve the performance of machine learning models, there has recently been interest in designing objective functions based on Lp-Wasserstein distance rather than the classical Kullback-Leibler (KL) divergence. In this paper, we derive concentration and asymptotic results using Bregman divergence. We propose a novel asymmetric statistical divergence called Wasserstein-Bregman divergence as a generalization of L2-Wasserstein distance. We discuss how these results can be applied to the construction of ambiguity set in robust optimization.

Sampling from diffusion models involves a slow iterative process that hinders their practical deployment, especially for interactive applications. To accelerate generation speed, recent approaches distill a multi-step diffusion model into a single-step student generator via variational score distillation, which matches the distribution of samples generated by the student to the teacher's distribution. However, these approaches use the reverse Kullback-Leibler (KL) divergence for distribution matching which is known to be mode seeking. In this paper, we generalize the distribution matching approach using a novel f-divergence minimization framework, termed f-distill, that covers different divergences with different trade-offs in terms of mode coverage and training variance. We derive the gradient of the f-divergence between the teacher and student distributions and show that it is expressed as the product of their score differences and a weighting function determined by their density ratio. This weighting function naturally emphasizes samples with higher density in the teacher distribution, when using a less mode-seeking divergence. We observe that the popular variational score distillation approach using the reverse-KL divergence is a special case within our framework. Empirically, we demonstrate that alternative f-divergences, such as forward-KL and Jensen-Shannon divergences, outperform the current best variational score distillation methods across image generation tasks. In particular, when using Jensen-Shannon divergence, f-distill achieves current state-of-the-art one-step generation performance on ImageNet64 and zero-shot text-to-image generation on MS-COCO. Project page: https://research.nvidia.com/labs/genair/f-distill

We rigorously quantify the improvement in the sample complexity of variational divergence estimations for group-invariant distributions. In the cases of the Wasserstein-1 metric and the Lipschitz-regularized alpha-divergences, the reduction of sample complexity is proportional to an ambient-dimension-dependent power of the group size. For the maximum mean discrepancy (MMD), the improvement of sample complexity is more nuanced, as it depends on not only the group size but also the choice of kernel. Numerical simulations verify our theories.

Given alphain(0,1] and pin[1,+infty], we define the space DM^{alpha,p}(mathbb R^n) of L^p vector fields whose alpha-divergence is a finite Radon measure, extending the theory of divergence-measure vector fields to the distributional fractional setting. Our main results concern the absolute continuity properties of the alpha-divergence-measure with respect to the Hausdorff measure and fractional analogues of the Leibniz rule and the Gauss-Green formula. The sharpness of our results is discussed via some explicit examples.

Ongoing efforts that span over decades show a rise of AI methods for accelerating scientific discovery, yet accelerating discovery in mathematics remains a persistent challenge for AI. Specifically, AI methods were not effective in creation of formulas for mathematical constants because each such formula must be correct for infinite digits of precision, with "near-true" formulas providing no insight toward the correct ones. Consequently, formula discovery lacks a clear distance metric needed to guide automated discovery in this realm. In this work, we propose a systematic methodology for categorization, characterization, and pattern identification of such formulas. The key to our methodology is introducing metrics based on the convergence dynamics of the formulas, rather than on the numerical value of the formula. These metrics enable the first automated clustering of mathematical formulas. We demonstrate this methodology on Polynomial Continued Fraction formulas, which are ubiquitous in their intrinsic connections to mathematical constants, and generalize many mathematical functions and structures. We test our methodology on a set of 1,768,900 such formulas, identifying many known formulas for mathematical constants, and discover previously unknown formulas for pi, ln(2), Gauss', and Lemniscate's constants. The uncovered patterns enable a direct generalization of individual formulas to infinite families, unveiling rich mathematical structures. This success paves the way towards a generative model that creates formulas fulfilling specified mathematical properties, accelerating the rate of discovery of useful formulas.

Many policy optimization approaches in reinforcement learning incorporate a Kullback-Leilbler (KL) divergence to the previous policy, to prevent the policy from changing too quickly. This idea was initially proposed in a seminal paper on Conservative Policy Iteration, with approximations given by algorithms like TRPO and Munchausen Value Iteration (MVI). We continue this line of work by investigating a generalized KL divergence -- called the Tsallis KL divergence -- which use the q-logarithm in the definition. The approach is a strict generalization, as q = 1 corresponds to the standard KL divergence; q > 1 provides a range of new options. We characterize the types of policies learned under the Tsallis KL, and motivate when q >1 could be beneficial. To obtain a practical algorithm that incorporates Tsallis KL regularization, we extend MVI, which is one of the simplest approaches to incorporate KL regularization. We show that this generalized MVI(q) obtains significant improvements over the standard MVI(q = 1) across 35 Atari games.

Optimal transport (OT) theory has been been used in machine learning to study and characterize maps that can push-forward efficiently a probability measure onto another. Recent works have drawn inspiration from Brenier's theorem, which states that when the ground cost is the squared-Euclidean distance, the ``best'' map to morph a continuous measure in P(Rd) into another must be the gradient of a convex function. To exploit that result, [Makkuva+ 2020, Korotin+2020] consider maps T=nabla f_theta, where f_theta is an input convex neural network (ICNN), as defined by Amos+2017, and fit theta with SGD using samples. Despite their mathematical elegance, fitting OT maps with ICNNs raises many challenges, due notably to the many constraints imposed on theta; the need to approximate the conjugate of f_theta; or the limitation that they only work for the squared-Euclidean cost. More generally, we question the relevance of using Brenier's result, which only applies to densities, to constrain the architecture of candidate maps fitted on samples. Motivated by these limitations, we propose a radically different approach to estimating OT maps: Given a cost c and a reference measure rho, we introduce a regularizer, the Monge gap M^c_{rho}(T) of a map T. That gap quantifies how far a map T deviates from the ideal properties we expect from a c-OT map. In practice, we drop all architecture requirements for T and simply minimize a distance (e.g., the Sinkhorn divergence) between Tsharpmu and nu, regularized by M^c_rho(T). We study M^c_{rho}, and show how our simple pipeline outperforms significantly other baselines in practice.

We characterize the statistical efficiency of knowledge transfer through n samples from a teacher to a probabilistic student classifier with input space mathcal S over labels mathcal A. We show that privileged information at three progressive levels accelerates the transfer. At the first level, only samples with hard labels are known, via which the maximum likelihood estimator attains the minimax rate {|{mathcal S||{mathcal A}|}/{n}}. The second level has the teacher probabilities of sampled labels available in addition, which turns out to boost the convergence rate lower bound to {{|{mathcal S}||{mathcal A}|}/{n}}. However, under this second data acquisition protocol, minimizing a naive adaptation of the cross-entropy loss results in an asymptotically biased student. We overcome this limitation and achieve the fundamental limit by using a novel empirical variant of the squared error logit loss. The third level further equips the student with the soft labels (complete logits) on {mathcal A} given every sampled input, thereby provably enables the student to enjoy a rate {|{mathcal S}|}/{n} free of |{mathcal A}|. We find any Kullback-Leibler divergence minimizer to be optimal in the last case. Numerical simulations distinguish the four learners and corroborate our theory.

Credit risk modeling relies extensively on Weight of Evidence (WoE) and Information Value (IV) for feature engineering, and Population Stability Index (PSI) for drift monitoring, yet their theoretical foundations remain disconnected. We establish a unified information-theoretic framework revealing these industry-standard metrics as instances of classical information divergences. Specifically, we prove that IV exactly equals PSI (Jeffreys divergence) computed between good and bad credit outcomes over identical bins. Through the delta method applied to WoE transformations, we derive standard errors for IV and PSI, enabling formal hypothesis testing and probabilistic fairness constraints for the first time. We formalize credit modeling's inherent performance-fairness trade-off as maximizing IV for predictive power while minimizing IV for protected attributes. Using automated binning with depth-1 XGBoost stumps, we compare three encoding strategies: logistic regression with one-hot encoding, WoE transformation, and constrained XGBoost. All methods achieve comparable predictive performance (AUC 0.82-0.84), demonstrating that principled, information-theoretic binning outweighs encoding choice. Mixed-integer programming traces Pareto-efficient solutions along the performance-fairness frontier with uncertainty quantification. This framework bridges theory and practice, providing the first rigorous statistical foundation for widely-used credit risk metrics while offering principled tools for balancing accuracy and fairness in regulated environments.

With recent dramatic increases in AI system capabilities, there has been growing interest in utilizing machine learning for reasoning-heavy, quantitative tasks, particularly mathematics. While there are many resources capturing mathematics at the high-school, undergraduate, and graduate level, there are far fewer resources available that align with the level of difficulty and open endedness encountered by professional mathematicians working on open problems. To address this, we introduce a new collection of datasets, the Algebraic Combinatorics Dataset Repository (ACD Repo), representing either foundational results or open problems in algebraic combinatorics, a subfield of mathematics that studies discrete structures arising from abstract algebra. Further differentiating our dataset collection is the fact that it aims at the conjecturing process. Each dataset includes an open-ended research-level question and a large collection of examples (up to 10M in some cases) from which conjectures should be generated. We describe all nine datasets, the different ways machine learning models can be applied to them (e.g., training with narrow models followed by interpretability analysis or program synthesis with LLMs), and discuss some of the challenges involved in designing datasets like these.

Invariance learning algorithms that conditionally filter out domain-specific random variables as distractors, do so based only on the data semantics, and not the target domain under evaluation. We show that a provably optimal and sample-efficient way of learning conditional invariances is by relaxing the invariance criterion to be non-commutatively directed towards the target domain. Under domain asymmetry, i.e., when the target domain contains semantically relevant information absent in the source, the risk of the encoder varphi^* that is optimal on average across domains is strictly lower-bounded by the risk of the target-specific optimal encoder Phi^*_tau. We prove that non-commutativity steers the optimization towards Phi^*_tau instead of varphi^*, bringing the H-divergence between domains down to zero, leading to a stricter bound on the target risk. Both our theory and experiments demonstrate that non-commutative invariance (NCI) can leverage source domain samples to meet the sample complexity needs of learning Phi^*_tau, surpassing SOTA invariance learning algorithms for domain adaptation, at times by over 2%, approaching the performance of an oracle. Implementation is available at https://github.com/abhrac/nci.

Knowledge distillation (KD) has gained a lot of attention in the field of model compression for edge devices thanks to its effectiveness in compressing large powerful networks into smaller lower-capacity models. Online distillation, in which both the teacher and the student are learning collaboratively, has also gained much interest due to its ability to improve on the performance of the networks involved. The Kullback-Leibler (KL) divergence ensures the proper knowledge transfer between the teacher and student. However, most online KD techniques present some bottlenecks under the network capacity gap. By cooperatively and simultaneously training, the models the KL distance becomes incapable of properly minimizing the teacher's and student's distributions. Alongside accuracy, critical edge device applications are in need of well-calibrated compact networks. Confidence calibration provides a sensible way of getting trustworthy predictions. We propose BD-KD: Balancing of Divergences for online Knowledge Distillation. We show that adaptively balancing between the reverse and forward divergences shifts the focus of the training strategy to the compact student network without limiting the teacher network's learning process. We demonstrate that, by performing this balancing design at the level of the student distillation loss, we improve upon both performance accuracy and calibration of the compact student network. We conducted extensive experiments using a variety of network architectures and show improvements on multiple datasets including CIFAR-10, CIFAR-100, Tiny-ImageNet, and ImageNet. We illustrate the effectiveness of our approach through comprehensive comparisons and ablations with current state-of-the-art online and offline KD techniques.

Despite the widespread empirical success of ResNet, the generalization properties of deep ResNet are rarely explored beyond the lazy training regime. In this work, we investigate scaled ResNet in the limit of infinitely deep and wide neural networks, of which the gradient flow is described by a partial differential equation in the large-neural network limit, i.e., the mean-field regime. To derive the generalization bounds under this setting, our analysis necessitates a shift from the conventional time-invariant Gram matrix employed in the lazy training regime to a time-variant, distribution-dependent version. To this end, we provide a global lower bound on the minimum eigenvalue of the Gram matrix under the mean-field regime. Besides, for the traceability of the dynamic of Kullback-Leibler (KL) divergence, we establish the linear convergence of the empirical error and estimate the upper bound of the KL divergence over parameters distribution. Finally, we build the uniform convergence for generalization bound via Rademacher complexity. Our results offer new insights into the generalization ability of deep ResNet beyond the lazy training regime and contribute to advancing the understanding of the fundamental properties of deep neural networks.

We propose a gradient flow procedure for generative modeling by transporting particles from an initial source distribution to a target distribution, where the gradient field on the particles is given by a noise-adaptive Wasserstein Gradient of the Maximum Mean Discrepancy (MMD). The noise-adaptive MMD is trained on data distributions corrupted by increasing levels of noise, obtained via a forward diffusion process, as commonly used in denoising diffusion probabilistic models. The result is a generalization of MMD Gradient Flow, which we call Diffusion-MMD-Gradient Flow or DMMD. The divergence training procedure is related to discriminator training in Generative Adversarial Networks (GAN), but does not require adversarial training. We obtain competitive empirical performance in unconditional image generation on CIFAR10, MNIST, CELEB-A (64 x64) and LSUN Church (64 x 64). Furthermore, we demonstrate the validity of the approach when MMD is replaced by a lower bound on the KL divergence.

Knowledge distillation has become a primary mechanism for transferring reasoning and domain expertise from frontier Large Language Models (LLMs) to smaller, deployable students. However, the dominant paradigm remains off-policy: students train on static teacher-generated data and never encounter their own errors during learning. This train--test mismatch, an instance of exposure bias, causes prediction errors to compound autoregressively at inference time. On-Policy Distillation (OPD) addresses this by letting the student generate its own trajectories and receive teacher feedback on these self-generated outputs, grounding distillation in the theory of interactive imitation learning. Despite rapid growth spanning divergence minimization, reward-guided learning, and self-play, the OPD literature remains fragmented with no unified treatment. This survey provides the first comprehensive overview of OPD for LLMs. We introduce a unified f-divergence framework over on-policy samples and organize the landscape along three orthogonal dimensions: feedback signal (logit-based, outcome-based, or self-play), teacher access (white-box, black-box, or teacher-free), and loss granularity (token-level, sequence-level, or hybrid). We systematically analyze representative methods, examine industrial deployments, and identify open problems including distillation scaling laws, uncertainty-aware feedback, and agent-level distillation.

Ensembles of independently trained neural networks are a state-of-the-art approach to estimate predictive uncertainty in Deep Learning, and can be interpreted as an approximation of the posterior distribution via a mixture of delta functions. The training of ensembles relies on non-convexity of the loss landscape and random initialization of their individual members, making the resulting posterior approximation uncontrolled. This paper proposes a novel and principled method to tackle this limitation, minimizing an f-divergence between the true posterior and a kernel density estimator (KDE) in a function space. We analyze this objective from a combinatorial point of view, and show that it is submodular with respect to mixture components for any f. Subsequently, we consider the problem of greedy ensemble construction. From the marginal gain on the negative f-divergence, which quantifies an improvement in posterior approximation yielded by adding a new component into the KDE, we derive a novel diversity term for ensemble methods. The performance of our approach is demonstrated on computer vision out-of-distribution detection benchmarks in a range of architectures trained on multiple datasets. The source code of our method is made publicly available at https://github.com/Oulu-IMEDS/greedy_ensembles_training.

Moment restrictions and their conditional counterparts emerge in many areas of machine learning and statistics ranging from causal inference to reinforcement learning. Estimators for these tasks, generally called methods of moments, include the prominent generalized method of moments (GMM) which has recently gained attention in causal inference. GMM is a special case of the broader family of empirical likelihood estimators which are based on approximating a population distribution by means of minimizing a varphi-divergence to an empirical distribution. However, the use of varphi-divergences effectively limits the candidate distributions to reweightings of the data samples. We lift this long-standing limitation and provide a method of moments that goes beyond data reweighting. This is achieved by defining an empirical likelihood estimator based on maximum mean discrepancy which we term the kernel method of moments (KMM). We provide a variant of our estimator for conditional moment restrictions and show that it is asymptotically first-order optimal for such problems. Finally, we show that our method achieves competitive performance on several conditional moment restriction tasks.

Understanding the internal representations learned by neural networks is a cornerstone challenge in the science of machine learning. While there have been significant recent strides in some cases towards understanding how neural networks implement specific target functions, this paper explores a complementary question -- why do networks arrive at particular computational strategies? Our inquiry focuses on the algebraic learning tasks of modular addition, sparse parities, and finite group operations. Our primary theoretical findings analytically characterize the features learned by stylized neural networks for these algebraic tasks. Notably, our main technique demonstrates how the principle of margin maximization alone can be used to fully specify the features learned by the network. Specifically, we prove that the trained networks utilize Fourier features to perform modular addition and employ features corresponding to irreducible group-theoretic representations to perform compositions in general groups, aligning closely with the empirical observations of Nanda et al. and Chughtai et al. More generally, we hope our techniques can help to foster a deeper understanding of why neural networks adopt specific computational strategies.

Knowledge distillation is a model compression technique in which a compact "student" network is trained to replicate the predictive behavior of a larger "teacher" network. In logit-based knowledge distillation, it has become the de facto approach to augment cross-entropy with a distillation term. Typically, this term is either a KL divergence that matches marginal probabilities or a correlation-based loss that captures intra- and inter-class relationships. In every case, it acts as an additional term to cross-entropy. This term has its own weight, which must be carefully tuned. In this paper, we adopt a choice-theoretic perspective and recast knowledge distillation under the Plackett-Luce model by interpreting teacher logits as "worth" scores. We introduce "Plackett-Luce Distillation (PLD)", a weighted list-wise ranking loss. In PLD, the teacher model transfers knowledge of its full ranking of classes, weighting each ranked choice by its own confidence. PLD directly optimizes a single "teacher-optimal" ranking. The true label is placed first, followed by the remaining classes in descending teacher confidence. This process yields a convex and translation-invariant surrogate that subsumes weighted cross-entropy. Empirically, across CIFAR-100, ImageNet-1K, and MS-COCO, PLD achieves consistent gains across diverse architectures and distillation objectives, including divergence-based, correlation-based, and feature-based methods, in both homogeneous and heterogeneous teacher-student pairs.

Using the example of configurations generated with the worm algorithm for the two-dimensional Ising model, we propose renormalization group (RG) transformations, inspired by the tensor RG, that can be applied to sets of images. We relate criticality to the logarithmic divergence of the largest principal component. We discuss the changes in link occupation under the RG transformation, suggest ways to obtain data collapse, and compare with the two state tensor RG approximation near the fixed point.

We review some recent applications of machine learning to algebraic geometry and physics. Since problems in algebraic geometry can typically be reformulated as mappings between tensors, this makes them particularly amenable to supervised learning. Additionally, unsupervised methods can provide insight into the structure of such geometrical data. At the heart of this programme is the question of how geometry can be machine learned, and indeed how AI helps one to do mathematics. This is a chapter contribution to the book Machine learning and Algebraic Geometry, edited by A. Kasprzyk et al.

This paper studies the prediction of a target z from a pair of random variables (x,y), where the ground-truth predictor is additive E[z mid x,y] = f_star(x) +g_{star}(y). We study the performance of empirical risk minimization (ERM) over functions f+g, f in F and g in G, fit on a given training distribution, but evaluated on a test distribution which exhibits covariate shift. We show that, when the class F is "simpler" than G (measured, e.g., in terms of its metric entropy), our predictor is more resilient to heterogenous covariate shifts in which the shift in x is much greater than that in y. These results rely on a novel H\"older style inequality for the Dudley integral which may be of independent interest. Moreover, we corroborate our theoretical findings with experiments demonstrating improved resilience to shifts in "simpler" features across numerous domains.

The increasing capabilities of large language models (LLMs) raise opportunities for artificial general intelligence but concurrently amplify safety concerns, such as potential misuse of AI systems, necessitating effective AI alignment. Reinforcement Learning from Human Feedback (RLHF) has emerged as a promising pathway towards AI alignment but brings forth challenges due to its complexity and dependence on a separate reward model. Direct Preference Optimization (DPO) has been proposed as an alternative, and it remains equivalent to RLHF under the reverse KL regularization constraint. This paper presents f-DPO, a generalized approach to DPO by incorporating diverse divergence constraints. We show that under certain f-divergences, including Jensen-Shannon divergence, forward KL divergences and alpha-divergences, the complex relationship between the reward and optimal policy can also be simplified by addressing the Karush-Kuhn-Tucker conditions. This eliminates the need for estimating the normalizing constant in the Bradley-Terry model and enables a tractable mapping between the reward function and the optimal policy. Our approach optimizes LLMs to align with human preferences in a more efficient and supervised manner under a broad set of divergence constraints. Empirically, adopting these divergences ensures a balance between alignment performance and generation diversity. Importantly, f-DPO outperforms PPO-based methods in divergence efficiency, and divergence constraints directly influence expected calibration error (ECE).

A key challenge in building theoretical foundations for deep learning is the complex optimization dynamics of neural networks, resulting from the high-dimensional interactions between the large number of network parameters. Such non-trivial dynamics lead to intriguing behaviors such as the phenomenon of "double descent" of the generalization error. The more commonly studied aspect of this phenomenon corresponds to model-wise double descent where the test error exhibits a second descent with increasing model complexity, beyond the classical U-shaped error curve. In this work, we investigate the origins of the less studied epoch-wise double descent in which the test error undergoes two non-monotonous transitions, or descents as the training time increases. By leveraging tools from statistical physics, we study a linear teacher-student setup exhibiting epoch-wise double descent similar to that in deep neural networks. In this setting, we derive closed-form analytical expressions for the evolution of generalization error over training. We find that double descent can be attributed to distinct features being learned at different scales: as fast-learning features overfit, slower-learning features start to fit, resulting in a second descent in test error. We validate our findings through numerical experiments where our theory accurately predicts empirical findings and remains consistent with observations in deep neural networks.

The problem of estimating an unknown discrete distribution from its samples is a fundamental tenet of statistical learning. Over the past decade, it attracted significant research effort and has been solved for a variety of divergence measures. Surprisingly, an equally important problem, estimating an unknown Markov chain from its samples, is still far from understood. We consider two problems related to the min-max risk (expected loss) of estimating an unknown k-state Markov chain from its n sequential samples: predicting the conditional distribution of the next sample with respect to the KL-divergence, and estimating the transition matrix with respect to a natural loss induced by KL or a more general f-divergence measure. For the first measure, we determine the min-max prediction risk to within a linear factor in the alphabet size, showing it is Omega(kloglog n / n) and O(k^2loglog n / n). For the second, if the transition probabilities can be arbitrarily small, then only trivial uniform risk upper bounds can be derived. We therefore consider transition probabilities that are bounded away from zero, and resolve the problem for essentially all sufficiently smooth f-divergences, including KL-, L_2-, Chi-squared, Hellinger, and Alpha-divergences.

A simple and effective method for the alignment of generative models is the best-of-n policy, where n samples are drawn from a base policy, and ranked based on a reward function, and the highest ranking one is selected. A commonly used analytical expression in the literature claims that the KL divergence between the best-of-n policy and the base policy is equal to log (n) - (n-1)/n. We disprove the validity of this claim, and show that it is an upper bound on the actual KL divergence. We also explore the tightness of this upper bound in different regimes. Finally, we propose a new estimator for the KL divergence and empirically show that it provides a tight approximation through a few examples.

Neural network training is inherently sensitive to initialization and the randomness induced by stochastic gradient descent. However, it is unclear to what extent such effects lead to meaningfully different networks, either in terms of the models' weights or the underlying functions that were learned. In this work, we show that during the initial "chaotic" phase of training, even extremely small perturbations reliably causes otherwise identical training trajectories to diverge-an effect that diminishes rapidly over training time. We quantify this divergence through (i) L^2 distance between parameters, (ii) the loss barrier when interpolating between networks, (iii) L^2 and barrier between parameters after permutation alignment, and (iv) representational similarity between intermediate activations; revealing how perturbations across different hyperparameter or fine-tuning settings drive training trajectories toward distinct loss minima. Our findings provide insights into neural network training stability, with practical implications for fine-tuning, model merging, and diversity of model ensembles.

We develop a data-driven information-theoretic framework for sharp partial identification of causal effects under unmeasured confounding. Existing approaches often rely on restrictive assumptions, such as bounded or discrete outcomes; require external inputs (for example, instrumental variables, proxies, or user-specified sensitivity parameters); necessitate full structural causal model specifications; or focus solely on population-level averages while neglecting covariate-conditional effects. We overcome all four limitations simultaneously by establishing novel information-theoretic, data-driven divergence bounds. Our key theoretical contribution shows that the f-divergence between the observational distribution P(Y | A = a, X = x) and the interventional distribution P(Y | do(A = a), X = x) is upper bounded by a function of the propensity score alone. This result enables sharp partial identification of conditional causal effects directly from observational data, without requiring external sensitivity parameters, auxiliary variables, full structural specifications, or outcome boundedness assumptions. For practical implementation, we develop a semiparametric estimator satisfying Neyman orthogonality (Chernozhukov et al., 2018), which ensures root-n consistent inference even when nuisance functions are estimated via flexible machine learning methods. Simulation studies and real-world data applications, implemented in the GitHub repository (https://github.com/yonghanjung/Information-Theretic-Bounds), demonstrate that our framework provides tight and valid causal bounds across a wide range of data-generating processes.

When fine-tuning pre-trained Large Language Models (LLMs) to align with human values and intentions, maximizing the estimated reward can lead to superior performance, but it also introduces potential risks due to deviations from the reference model's intended behavior. Most existing methods typically introduce KL divergence to constrain deviations between the trained model and the reference model; however, this may not be sufficient in certain applications that require tight risk control. In this paper, we introduce Risk-aware Direct Preference Optimization (Ra-DPO), a novel approach that incorporates risk-awareness by employing a class of nested risk measures. This approach formulates a constrained risk-aware advantage function maximization problem and then converts the Bradley-Terry model into a token-level representation. The objective function maximizes the likelihood of the policy while suppressing the deviation between a trained model and the reference model using a sequential risk ratio, thereby enhancing the model's risk-awareness. Experimental results across three open-source datasets: IMDb Dataset, Anthropic HH Dataset, and AlpacaEval, demonstrate the proposed method's superior performance in balancing alignment performance and model drift. Our code is opensourced at https://github.com/zlj123-max/Ra-DPO.

Training generative adversarial networks (GANs) with limited data is challenging because the discriminator is prone to overfitting. Previously proposed differentiable augmentation demonstrates improved data efficiency of training GANs. However, the augmentation implicitly introduces undesired invariance to augmentation for the discriminator since it ignores the change of semantics in the label space caused by data transformation, which may limit the representation learning ability of the discriminator and ultimately affect the generative modeling performance of the generator. To mitigate the negative impact of invariance while inheriting the benefits of data augmentation, we propose a novel augmentation-aware self-supervised discriminator that predicts the augmentation parameter of the augmented data. Particularly, the prediction targets of real data and generated data are required to be distinguished since they are different during training. We further encourage the generator to adversarially learn from the self-supervised discriminator by generating augmentation-predictable real and not fake data. This formulation connects the learning objective of the generator and the arithmetic - harmonic mean divergence under certain assumptions. We compare our method with state-of-the-art (SOTA) methods using the class-conditional BigGAN and unconditional StyleGAN2 architectures on data-limited CIFAR-10, CIFAR-100, FFHQ, LSUN-Cat, and five low-shot datasets. Experimental results demonstrate significant improvements of our method over SOTA methods in training data-efficient GANs.

We present a faster algorithm to generate a warm start for sampling an arbitrary logconcave density specified by an evaluation oracle, leading to the first sub-cubic sampling algorithms for inputs in (near-)isotropic position. A long line of prior work incurred a warm-start penalty of at least linear in the dimension, hitting a cubic barrier, even for the special case of uniform sampling from convex bodies. Our improvement relies on two key ingredients of independent interest. (1) We show how to sample given a warm start in weaker notions of distance, in particular q-R\'enyi divergence for q=mathcal{O}(1), whereas previous analyses required stringent infty-R\'enyi divergence (with the exception of Hit-and-Run, whose known mixing time is higher). This marks the first improvement in the required warmness since Lov\'asz and Simonovits (1991). (2) We refine and generalize the log-Sobolev inequality of Lee and Vempala (2018), originally established for isotropic logconcave distributions in terms of the diameter of the support, to logconcave distributions in terms of a geometric average of the support diameter and the largest eigenvalue of the covariance matrix.

Optimization analyses for cross-entropy training rely on local Taylor models of the loss to predict whether a proposed step will decrease the objective. These surrogates are reliable only inside the Taylor convergence radius of the true loss along the update direction. That radius is set not by real-line curvature alone but by the nearest complex singularity. For cross-entropy, the softmax partition function F=sum_j exp(z_j) has complex zeros -- ``ghosts of softmax'' -- that induce logarithmic singularities in the loss and cap this radius. To make this geometry usable, we derive closed-form expressions under logit linearization along the proposed update direction. In the binary case, the exact radius is ρ^*=δ^2+ π^2/Δ_a. In the multiclass case, we obtain the lower bound ρ_a=π/Δ_a, where Δ_a=max_k a_k-min_k a_k is the spread of directional logit derivatives a_k=nabla z_kcdot v. This bound costs one Jacobian-vector product and reveals what makes a step fragile: samples that are both near a decision flip and highly sensitive to the proposed direction tighten the radius. The normalized step size r=τ/ρ_a separates safe from dangerous updates. Across six tested architectures and multiple step directions, no model fails for r<1, yet collapse appears once rge 1. Temperature scaling confirms the mechanism: normalizing by ρ_a shrinks the onset-threshold spread from standard deviation 0.992 to 0.164. A controller that enforces τleρ_a survives learning-rate spikes up to 10{,} 000times in our tests, where gradient clipping still collapses. Together, these results identify a geometric constraint on cross-entropy optimization that operates through Taylor convergence rather than Hessian curvature.

Generative data augmentation, which scales datasets by obtaining fake labeled examples from a trained conditional generative model, boosts classification performance in various learning tasks including (semi-)supervised learning, few-shot learning, and adversarially robust learning. However, little work has theoretically investigated the effect of generative data augmentation. To fill this gap, we establish a general stability bound in this not independently and identically distributed (non-i.i.d.) setting, where the learned distribution is dependent on the original train set and generally not the same as the true distribution. Our theoretical result includes the divergence between the learned distribution and the true distribution. It shows that generative data augmentation can enjoy a faster learning rate when the order of divergence term is o(maxleft( log(m)beta_m, 1 / m)right), where m is the train set size and beta_m is the corresponding stability constant. We further specify the learning setup to the Gaussian mixture model and generative adversarial nets. We prove that in both cases, though generative data augmentation does not enjoy a faster learning rate, it can improve the learning guarantees at a constant level when the train set is small, which is significant when the awful overfitting occurs. Simulation results on the Gaussian mixture model and empirical results on generative adversarial nets support our theoretical conclusions. Our code is available at https://github.com/ML-GSAI/Understanding-GDA.

Ensuring equitable treatment (fairness) across protected attributes (such as gender or ethnicity) is a critical issue in machine learning. Most existing literature focuses on binary classification, but achieving fairness in regression tasks-such as insurance pricing or hiring score assessments-is equally important. Moreover, anti-discrimination laws also apply to continuous attributes, such as age, for which many existing methods are not applicable. In practice, multiple protected attributes can exist simultaneously; however, methods targeting fairness across several attributes often overlook so-called "fairness gerrymandering", thereby ignoring disparities among intersectional subgroups (e.g., African-American women or Hispanic men). In this paper, we propose a distance covariance regularisation framework that mitigates the association between model predictions and protected attributes, in line with the fairness definition of demographic parity, and that captures both linear and nonlinear dependencies. To enhance applicability in the presence of multiple protected attributes, we extend our framework by incorporating two multivariate dependence measures based on distance covariance: the previously proposed joint distance covariance (JdCov) and our novel concatenated distance covariance (CCdCov), which effectively address fairness gerrymandering in both regression and classification tasks involving protected attributes of various types. We discuss and illustrate how to calibrate regularisation strength, including a method based on Jensen-Shannon divergence, which quantifies dissimilarities in prediction distributions across groups. We apply our framework to the COMPAS recidivism dataset and a large motor insurance claims dataset.

Graph Edit Distance (GED) measures the (dis-)similarity between two given graphs, in terms of the minimum-cost edit sequence that transforms one graph to the other. However, the exact computation of GED is NP-Hard, which has recently motivated the design of neural methods for GED estimation. However, they do not explicitly account for edit operations with different costs. In response, we propose GRAPHEDX, a neural GED estimator that can work with general costs specified for the four edit operations, viz., edge deletion, edge addition, node deletion and node addition. We first present GED as a quadratic assignment problem (QAP) that incorporates these four costs. Then, we represent each graph as a set of node and edge embeddings and use them to design a family of neural set divergence surrogates. We replace the QAP terms corresponding to each operation with their surrogates. Computing such neural set divergence require aligning nodes and edges of the two graphs. We learn these alignments using a Gumbel-Sinkhorn permutation generator, additionally ensuring that the node and edge alignments are consistent with each other. Moreover, these alignments are cognizant of both the presence and absence of edges between node-pairs. Experiments on several datasets, under a variety of edit cost settings, show that GRAPHEDX consistently outperforms state-of-the-art methods and heuristics in terms of prediction error.

Aligning language models with preferences can be posed as approximating a target distribution representing some desired behavior. Existing approaches differ both in the functional form of the target distribution and the algorithm used to approximate it. For instance, Reinforcement Learning from Human Feedback (RLHF) corresponds to minimizing a reverse KL from an implicit target distribution arising from a KL penalty in the objective. On the other hand, Generative Distributional Control (GDC) has an explicit target distribution and minimizes a forward KL from it using the Distributional Policy Gradient (DPG) algorithm. In this paper, we propose a new approach, f-DPG, which allows the use of any f-divergence to approximate any target distribution that can be evaluated. f-DPG unifies both frameworks (RLHF, GDC) and the approximation methods (DPG, RL with KL penalties). We show the practical benefits of various choices of divergence objectives and demonstrate that there is no universally optimal objective but that different divergences present different alignment and diversity trade-offs. We show that Jensen-Shannon divergence strikes a good balance between these objectives, and frequently outperforms forward KL divergence by a wide margin, leading to significant improvements over prior work. These distinguishing characteristics between divergences persist as the model size increases, highlighting the importance of selecting appropriate divergence objectives.

For many evaluation metrics commonly used as benchmarks for unconditional image generation, trivially memorizing the training set attains a better score than models which are considered state-of-the-art; we consider this problematic. We clarify a necessary condition for an evaluation metric not to behave this way: estimating the function must require a large sample from the model. In search of such a metric, we turn to neural network divergences (NNDs), which are defined in terms of a neural network trained to distinguish between distributions. The resulting benchmarks cannot be "won" by training set memorization, while still being perceptually correlated and computable only from samples. We survey past work on using NNDs for evaluation and implement an example black-box metric based on these ideas. Through experimental validation we show that it can effectively measure diversity, sample quality, and generalization.

The information bottleneck (IB) approach is popular to improve the generalization, robustness and explainability of deep neural networks. Essentially, it aims to find a minimum sufficient representation t by striking a trade-off between a compression term I(x;t) and a prediction term I(y;t), where I(cdot;cdot) refers to the mutual information (MI). MI is for the IB for the most part expressed in terms of the Kullback-Leibler (KL) divergence, which in the regression case corresponds to prediction based on mean squared error (MSE) loss with Gaussian assumption and compression approximated by variational inference. In this paper, we study the IB principle for the regression problem and develop a new way to parameterize the IB with deep neural networks by exploiting favorable properties of the Cauchy-Schwarz (CS) divergence. By doing so, we move away from MSE-based regression and ease estimation by avoiding variational approximations or distributional assumptions. We investigate the improved generalization ability of our proposed CS-IB and demonstrate strong adversarial robustness guarantees. We demonstrate its superior performance on six real-world regression tasks over other popular deep IB approaches. We additionally observe that the solutions discovered by CS-IB always achieve the best trade-off between prediction accuracy and compression ratio in the information plane. The code is available at https://github.com/SJYuCNEL/Cauchy-Schwarz-Information-Bottleneck.

The core learning signal used in language model distillation is the standard Kullback-Leibler (KL) divergence between the student and teacher distributions. Traditional KL divergence tends to be dominated by the next tokens with the highest probabilities, i.e., the teacher's modes, thereby diminishing the influence of less probable yet potentially informative components of the output distribution. We propose a new tail-aware divergence that decouples the contribution of the teacher model's top-K predicted probabilities from that of lower-probability predictions, while maintaining the same computational profile as the KL Divergence. Our decoupled approach reduces the impact of the teacher modes and, consequently, increases the contribution of the tail of the distribution. Experimental results demonstrate that our modified distillation method yields competitive performance in both pre-training and supervised distillation of decoder models across various datasets. Furthermore, the distillation process is efficient and can be performed with a modest academic budget for large datasets, eliminating the need for industry-scale computing.

In this paper, we introduce a novel approach for bounding the cumulant generating function (CGF) of a Dirichlet process (DP) X sim DP(αν_0), using superadditivity. In particular, our key technical contribution is the demonstration of the superadditivity of αmapsto log E_{X sim DP(αν_0)}[exp( E_X[αf])], where E_X[f] = int f dX. This result, combined with Fekete's lemma and Varadhan's integral lemma, converts the known asymptotic large deviation principle into a practical upper bound on the CGF logE_{Xsim DP(αν_0)}{exp(E_{X}{[f]})} for any α> 0. The bound is given by the convex conjugate of the scaled reversed Kullback-Leibler divergence αKL(ν_0Vert cdot). This new bound provides particularly effective confidence regions for sums of independent DPs, making it applicable across various fields.

Distributed representations of words encode lexical semantic information, but what type of information is encoded and how? Focusing on the skip-gram with negative-sampling method, we found that the squared norm of static word embedding encodes the information gain conveyed by the word; the information gain is defined by the Kullback-Leibler divergence of the co-occurrence distribution of the word to the unigram distribution. Our findings are explained by the theoretical framework of the exponential family of probability distributions and confirmed through precise experiments that remove spurious correlations arising from word frequency. This theory also extends to contextualized word embeddings in language models or any neural networks with the softmax output layer. We also demonstrate that both the KL divergence and the squared norm of embedding provide a useful metric of the informativeness of a word in tasks such as keyword extraction, proper-noun discrimination, and hypernym discrimination.

A complex system with cluttered observations may be a coupled mixture of multiple simple sub-systems corresponding to latent entities. Such sub-systems may hold distinct dynamics in the continuous-time domain; therein, complicated interactions between sub-systems also evolve over time. This setting is fairly common in the real world but has been less considered. In this paper, we propose a sequential learning approach under this setting by decoupling a complex system for handling irregularly sampled and cluttered sequential observations. Such decoupling brings about not only subsystems describing the dynamics of each latent entity but also a meta-system capturing the interaction between entities over time. Specifically, we argue that the meta-system evolving within a simplex is governed by projected differential equations (ProjDEs). We further analyze and provide neural-friendly projection operators in the context of Bregman divergence. Experimental results on synthetic and real-world datasets show the advantages of our approach when facing complex and cluttered sequential data compared to the state-of-the-art.

Generalized Category Discovery (GCD) aims to identify a mix of known and novel categories within unlabeled data sets, providing a more realistic setting for image recognition. Essentially, GCD needs to remember existing patterns thoroughly to recognize novel categories. Recent state-of-the-art method SimGCD transfers the knowledge from known-class data to the learning of novel classes through debiased learning. However, some patterns are catastrophically forgot during adaptation and thus lead to poor performance in novel categories classification. To address this issue, we propose a novel learning approach, LegoGCD, which is seamlessly integrated into previous methods to enhance the discrimination of novel classes while maintaining performance on previously encountered known classes. Specifically, we design two types of techniques termed as Local Entropy Regularization (LER) and Dual-views Kullback Leibler divergence constraint (DKL). The LER optimizes the distribution of potential known class samples in unlabeled data, thus ensuring the preservation of knowledge related to known categories while learning novel classes. Meanwhile, DKL introduces Kullback Leibler divergence to encourage the model to produce a similar prediction distribution of two view samples from the same image. In this way, it successfully avoids mismatched prediction and generates more reliable potential known class samples simultaneously. Extensive experiments validate that the proposed LegoGCD effectively addresses the known category forgetting issue across all datasets, eg, delivering a 7.74% and 2.51% accuracy boost on known and novel classes in CUB, respectively. Our code is available at: https://github.com/Cliffia123/LegoGCD.

Much of the success of deep learning is drawn from building architectures that properly respect underlying symmetry and structure in the data on which they operate - a set of considerations that have been united under the banner of geometric deep learning. Often problems in the physical sciences deal with relatively small sets of points in two- or three-dimensional space wherein translation, rotation, and permutation equivariance are important or even vital for models to be useful in practice. In this work, we present rotation- and permutation-equivariant architectures for deep learning on these small point clouds, composed of a set of products of terms from the geometric algebra and reductions over those products using an attention mechanism. The geometric algebra provides valuable mathematical structure by which to combine vector, scalar, and other types of geometric inputs in a systematic way to account for rotation invariance or covariance, while attention yields a powerful way to impose permutation equivariance. We demonstrate the usefulness of these architectures by training models to solve sample problems relevant to physics, chemistry, and biology.

Post-hoc out-of-distribution (OOD) detection has garnered intensive attention in reliable machine learning. Many efforts have been dedicated to deriving score functions based on logits, distances, or rigorous data distribution assumptions to identify low-scoring OOD samples. Nevertheless, these estimate scores may fail to accurately reflect the true data density or impose impractical constraints. To provide a unified perspective on density-based score design, we propose a novel theoretical framework grounded in Bregman divergence, which extends distribution considerations to encompass an exponential family of distributions. Leveraging the conjugation constraint revealed in our theorem, we introduce a ConjNorm method, reframing density function design as a search for the optimal norm coefficient p against the given dataset. In light of the computational challenges of normalization, we devise an unbiased and analytically tractable estimator of the partition function using the Monte Carlo-based importance sampling technique. Extensive experiments across OOD detection benchmarks empirically demonstrate that our proposed ConjNorm has established a new state-of-the-art in a variety of OOD detection setups, outperforming the current best method by up to 13.25% and 28.19% (FPR95) on CIFAR-100 and ImageNet-1K, respectively.

A central paradox in fine-tuning Large Language Models (LLMs) with Reinforcement Learning with Verifiable Reward (RLVR) is the frequent degradation of multi-attempt performance (Pass@k) despite improvements in single-attempt accuracy (Pass@1). This is often accompanied by catastrophic forgetting, where models lose previously acquired skills. While various methods have been proposed, the choice and function of the divergence term have been surprisingly unexamined as a proactive solution. We argue that standard RLVR objectives -- both those using the mode-seeking reverse KL-divergence and those forgoing a divergence term entirely -- lack a crucial mechanism for knowledge retention. The reverse-KL actively accelerates this decay by narrowing the policy, while its absence provides no safeguard against the model drifting from its diverse knowledge base. We propose a fundamental shift in perspective: using the divergence term itself as the solution. Our framework, Diversity-Preserving Hybrid RL (DPH-RL), leverages mass-covering f-divergences (like forward-KL and JS-divergence) to function as a rehearsal mechanism. By continuously referencing the initial policy, this approach forces the model to maintain broad solution coverage. Extensive experiments on math and SQL generation demonstrate that DPH-RL not only resolves the Pass@k degradation but improves both Pass@1 and Pass@k in- and out-of-domain. Additionally, DPH-RL is more training-efficient because it computes f-divergence using generator functions, requiring only sampling from the initial policy and no online reference model. Our work highlights a crucial, overlooked axis for improving RLVR, demonstrating that the proper selection of a divergence measure is a powerful tool for building more general and diverse reasoning models.

For a parametric model of distributions, the closest distribution in the model to the true distribution located outside the model is considered. Measuring the closeness between two distributions with the Kullback-Leibler (K-L) divergence, the closest distribution is called the "information projection." The estimation risk of the maximum likelihood estimator (MLE) is defined as the expectation of K-L divergence between the information projection and the predictive distribution with plugged-in MLE. Here, the asymptotic expansion of the risk is derived up to n^{-2}-order, and the sufficient condition on the risk for the Bayes error rate between the true distribution and the information projection to be lower than a specified value is investigated. Combining these results, the "p-n criterion" is proposed, which determines whether the MLE is sufficiently close to the information projection for the given model and sample. In particular, the criterion for an exponential family model is relatively simple and can be used for a complex model with no explicit form of normalizing constant. This criterion can constitute a solution to the sample size or model acceptance problem. Use of the p-n criteria is demonstrated for two practical datasets. The relationship between the results and information criteria is also studied.

In this work we present a new method for the estimation of Mutual Information (MI) between random variables. Our approach is based on an original interpretation of the Girsanov theorem, which allows us to use score-based diffusion models to estimate the Kullback Leibler divergence between two densities as a difference between their score functions. As a by-product, our method also enables the estimation of the entropy of random variables. Armed with such building blocks, we present a general recipe to measure MI, which unfolds in two directions: one uses conditional diffusion process, whereas the other uses joint diffusion processes that allow simultaneous modelling of two random variables. Our results, which derive from a thorough experimental protocol over all the variants of our approach, indicate that our method is more accurate than the main alternatives from the literature, especially for challenging distributions. Furthermore, our methods pass MI self-consistency tests, including data processing and additivity under independence, which instead are a pain-point of existing methods.

In this paper, we unify more than 10 existing one-step diffusion distillation approaches, such as Diff-Instruct, DMD, SIM, SiD, f-distill, etc, inside a theory-driven framework which we name the \emph{Uni-Instruct}. Uni-Instruct is motivated by our proposed diffusion expansion theory of the f-divergence family. Then we introduce key theories that overcome the intractability issue of the original expanded f-divergence, resulting in an equivalent yet tractable loss that effectively trains one-step diffusion models by minimizing the expanded f-divergence family. The novel unification introduced by Uni-Instruct not only offers new theoretical contributions that help understand existing approaches from a high-level perspective but also leads to state-of-the-art one-step diffusion generation performances. On the CIFAR10 generation benchmark, Uni-Instruct achieves record-breaking Frechet Inception Distance (FID) values of \emph{1.46} for unconditional generation and \emph{1.38} for conditional generation. On the ImageNet-64times 64 generation benchmark, Uni-Instruct achieves a new SoTA one-step generation FID of \emph{1.02}, which outperforms its 79-step teacher diffusion with a significant improvement margin of 1.33 (1.02 vs 2.35). We also apply Uni-Instruct on broader tasks like text-to-3D generation. For text-to-3D generation, Uni-Instruct gives decent results, which slightly outperforms previous methods, such as SDS and VSD, in terms of both generation quality and diversity. Both the solid theoretical and empirical contributions of Uni-Instruct will potentially help future studies on one-step diffusion distillation and knowledge transferring of diffusion models.

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.

Evaluating the performance of machine learning models under distribution shift is challenging, especially when we only have unlabeled data from the shifted (target) domain, along with labeled data from the original (source) domain. Recent work suggests that the notion of disagreement, the degree to which two models trained with different randomness differ on the same input, is a key to tackle this problem. Experimentally, disagreement and prediction error have been shown to be strongly connected, which has been used to estimate model performance. Experiments have led to the discovery of the disagreement-on-the-line phenomenon, whereby the classification error under the target domain is often a linear function of the classification error under the source domain; and whenever this property holds, disagreement under the source and target domain follow the same linear relation. In this work, we develop a theoretical foundation for analyzing disagreement in high-dimensional random features regression; and study under what conditions the disagreement-on-the-line phenomenon occurs in our setting. Experiments on CIFAR-10-C, Tiny ImageNet-C, and Camelyon17 are consistent with our theory and support the universality of the theoretical findings.

We give an improved theoretical analysis of score-based generative modeling. Under a score estimate with small L^2 error (averaged across timesteps), we provide efficient convergence guarantees for any data distribution with second-order moment, by either employing early stopping or assuming smoothness condition on the score function of the data distribution. Our result does not rely on any log-concavity or functional inequality assumption and has a logarithmic dependence on the smoothness. In particular, we show that under only a finite second moment condition, approximating the following in reverse KL divergence in epsilon-accuracy can be done in tilde Oleft(d log (1/delta){epsilon}right) steps: 1) the variance-delta Gaussian perturbation of any data distribution; 2) data distributions with 1/delta-smooth score functions. Our analysis also provides a quantitative comparison between different discrete approximations and may guide the choice of discretization points in practice.

Variational Autoencoders (VAEs) have become a cornerstone in generative modeling and representation learning within machine learning. This paper explores a nuanced aspect of VAEs, focusing on interpreting the Kullback-Leibler (KL) Divergence, a critical component within the Evidence Lower Bound (ELBO) that governs the trade-off between reconstruction accuracy and regularization. Meanwhile, the KL Divergence enforces alignment between latent variable distributions and a prior imposing a structure on the overall latent space but leaves individual variable distributions unconstrained. The proposed method redefines the ELBO with a mixture of Gaussians for the posterior probability, introduces a regularization term to prevent variance collapse, and employs a PatchGAN discriminator to enhance texture realism. Implementation details involve ResNetV2 architectures for both the Encoder and Decoder. The experiments demonstrate the ability to generate realistic faces, offering a promising solution for enhancing VAE-based generative models.

Linear structural equation models are multivariate statistical models encoded by mixed graphs. In particular, the set of covariance matrices for distributions belonging to a linear structural equation model for a fixed mixed graph G=(V, D,B) is parameterized by a rational function with parameters for each vertex and edge in G. This rational parametrization naturally allows for the study of these models from an algebraic and combinatorial point of view. Indeed, this point of view has led to a collection of results in the literature, mainly focusing on questions related to identifiability and determining relationships between covariances (i.e., finding polynomials in the Gaussian vanishing ideal). So far, a large proportion of these results has focused on the case when D, the directed part of the mixed graph G, is acyclic. This is due to the fact that in the acyclic case, the parametrization becomes polynomial and there is a description of the entries of the covariance matrices in terms of a finite sum. We move beyond the acyclic case and give a closed form expression for the entries of the covariance matrices in terms of the one-connections in a graph obtained from D through some small operations. This closed form expression then allows us to show that if G is simple, then the parametrization map is generically finite-to-one. Finally, having a closed form expression for the covariance matrices allows for the development of an algorithm for systematically exploring possible polynomials in the Gaussian vanishing ideal.

Artificial Intelligence and Machine learning have been widely used in various fields of mathematical computing, physical modeling, computational science, communication science, and stochastic analysis. Approaches based on Deep Artificial Neural Networks (DANN) are very popular in our days. Depending on the learning task, the exact form of DANNs is determined via their multi-layer architecture, activation functions and the so-called loss function. However, for a majority of deep learning approaches based on DANNs, the kernel structure of neural signal processing remains the same, where the node response is encoded as a linear superposition of neural activity, while the non-linearity is triggered by the activation functions. In the current paper, we suggest to analyze the neural signal processing in DANNs from the point of view of homogeneous chaos theory as known from polynomial chaos expansion (PCE). From the PCE perspective, the (linear) response on each node of a DANN could be seen as a 1^{st} degree multi-variate polynomial of single neurons from the previous layer, i.e. linear weighted sum of monomials. From this point of view, the conventional DANN structure relies implicitly (but erroneously) on a Gaussian distribution of neural signals. Additionally, this view revels that by design DANNs do not necessarily fulfill any orthogonality or orthonormality condition for a majority of data-driven applications. Therefore, the prevailing handling of neural signals in DANNs could lead to redundant representation as any neural signal could contain some partial information from other neural signals. To tackle that challenge, we suggest to employ the data-driven generalization of PCE theory known as arbitrary polynomial chaos (aPC) to construct a corresponding multi-variate orthonormal representations on each node of a DANN to obtain Deep arbitrary polynomial chaos neural networks.

To compare autoregressive language models at scale, we propose using log-likelihood vectors computed on a predefined text set as model features. This approach has a solid theoretical basis: when treated as model coordinates, their squared Euclidean distance approximates the Kullback-Leibler divergence of text-generation probabilities. Our method is highly scalable, with computational cost growing linearly in both the number of models and text samples, and is easy to implement as the required features are derived from cross-entropy loss. Applying this method to over 1,000 language models, we constructed a "model map," providing a new perspective on large-scale model analysis.

Modern deep neural networks have achieved impressive performance on tasks from image classification to natural language processing. Surprisingly, these complex systems with massive amounts of parameters exhibit the same structural properties in their last-layer features and classifiers across canonical datasets when training until convergence. In particular, it has been observed that the last-layer features collapse to their class-means, and those class-means are the vertices of a simplex Equiangular Tight Frame (ETF). This phenomenon is known as Neural Collapse (NC). Recent papers have theoretically shown that NC emerges in the global minimizers of training problems with the simplified "unconstrained feature model". In this context, we take a step further and prove the NC occurrences in deep linear networks for the popular mean squared error (MSE) and cross entropy (CE) losses, showing that global solutions exhibit NC properties across the linear layers. Furthermore, we extend our study to imbalanced data for MSE loss and present the first geometric analysis of NC under bias-free setting. Our results demonstrate the convergence of the last-layer features and classifiers to a geometry consisting of orthogonal vectors, whose lengths depend on the amount of data in their corresponding classes. Finally, we empirically validate our theoretical analyses on synthetic and practical network architectures with both balanced and imbalanced scenarios.

The enduring legacy of Euclidean geometry underpins classical machine learning, which, for decades, has been primarily developed for data lying in Euclidean space. Yet, modern machine learning increasingly encounters richly structured data that is inherently nonEuclidean. This data can exhibit intricate geometric, topological and algebraic structure: from the geometry of the curvature of space-time, to topologically complex interactions between neurons in the brain, to the algebraic transformations describing symmetries of physical systems. Extracting knowledge from such non-Euclidean data necessitates a broader mathematical perspective. Echoing the 19th-century revolutions that gave rise to non-Euclidean geometry, an emerging line of research is redefining modern machine learning with non-Euclidean structures. Its goal: generalizing classical methods to unconventional data types with geometry, topology, and algebra. In this review, we provide an accessible gateway to this fast-growing field and propose a graphical taxonomy that integrates recent advances into an intuitive unified framework. We subsequently extract insights into current challenges and highlight exciting opportunities for future development in this field.

Recently, self-supervised learning has attracted great attention, since it only requires unlabeled data for model training. Contrastive learning is one popular method for self-supervised learning and has achieved promising empirical performance. However, the theoretical understanding of its generalization ability is still limited. To this end, we define a kind of (sigma,delta)-measure to mathematically quantify the data augmentation, and then provide an upper bound of the downstream classification error rate based on the measure. It reveals that the generalization ability of contrastive self-supervised learning is related to three key factors: alignment of positive samples, divergence of class centers, and concentration of augmented data. The first two factors are properties of learned representations, while the third one is determined by pre-defined data augmentation. We further investigate two canonical contrastive losses, InfoNCE and cross-correlation, to show how they provably achieve the first two factors. Moreover, we conduct experiments to study the third factor, and observe a strong correlation between downstream performance and the concentration of augmented data.

The trade-off between robustness and accuracy has been widely studied in the adversarial literature. Although still controversial, the prevailing view is that this trade-off is inherent, either empirically or theoretically. Thus, we dig for the origin of this trade-off in adversarial training and find that it may stem from the improperly defined robust error, which imposes an inductive bias of local invariance -- an overcorrection towards smoothness. Given this, we advocate employing local equivariance to describe the ideal behavior of a robust model, leading to a self-consistent robust error named SCORE. By definition, SCORE facilitates the reconciliation between robustness and accuracy, while still handling the worst-case uncertainty via robust optimization. By simply substituting KL divergence with variants of distance metrics, SCORE can be efficiently minimized. Empirically, our models achieve top-rank performance on RobustBench under AutoAttack. Besides, SCORE provides instructive insights for explaining the overfitting phenomenon and semantic input gradients observed on robust models. Code is available at https://github.com/P2333/SCORE.

We show that deep neural networks (DNNs) can efficiently learn any composition of functions with bounded F_{1}-norm, which allows DNNs to break the curse of dimensionality in ways that shallow networks cannot. More specifically, we derive a generalization bound that combines a covering number argument for compositionality, and the F_{1}-norm (or the related Barron norm) for large width adaptivity. We show that the global minimizer of the regularized loss of DNNs can fit for example the composition of two functions f^{*}=hcirc g from a small number of observations, assuming g is smooth/regular and reduces the dimensionality (e.g. g could be the modulo map of the symmetries of f^{*}), so that h can be learned in spite of its low regularity. The measures of regularity we consider is the Sobolev norm with different levels of differentiability, which is well adapted to the F_{1} norm. We compute scaling laws empirically and observe phase transitions depending on whether g or h is harder to learn, as predicted by our theory.

This paper introduces a novel approach to financial risk analysis that does not rely on traditional price and market data, instead using market news to model assets as distributions over a metric space of risk factors. By representing asset returns as integrals over the scalar field of these risk factors, we derive the covariance structure between asset returns. Utilizing encoder-only language models to embed this news data, we explore the relationships between asset return distributions through the concept of Energy Distance, establishing connections between distributional differences and excess returns co-movements. This data-agnostic approach provides new insights into portfolio diversification, risk management, and the construction of hedging strategies. Our findings have significant implications for both theoretical finance and practical risk management, offering a more robust framework for modelling complex financial systems without depending on conventional market data.

I introduce a novel mathematical framework integrating topological dynamics, operator algebras, and ergodic geometry to study lattices of asynchronous metric dynamical systems. Each node in the lattice carries an internal flow represented by a one-parameter family of operators, evolving on its own time scale. I formalize stratified state spaces capturing multiple levels of synchronized behavior, define an asynchronous evolution metric that quantifies phase-offset distances between subsystems, and characterize emergent coherent topologies arising when subsystems synchronize. Within this framework, I develop formal operators for the evolution of each subsystem and give precise conditions under which phase-aligned synchronization occurs across the lattice. The main results include: (1) the existence and uniqueness of coherent (synchronized) states under a contractive coupling condition, (2) stability of these coherent states and criteria for their emergence as a collective phase transition in a continuous operator topology, and (3) the influence of symmetries, with group-invariant coupling leading to flow-invariant synchrony subspaces and structured cluster dynamics. Proofs are given for each theorem, demonstrating full mathematical rigor. In a final section, I discuss hypothetical applications of this framework to symbolic lattice systems (e.g. subshifts), to invariant group actions on dynamical lattices, and to operator fields over stratified manifolds in the spirit of noncommutative geometry. Throughout, I write in the first person to emphasize the exploratory nature of this work. The paper avoids any reference to cosmology or observers, focusing instead on clean, formal mathematics suitable for a broad array of dynamical systems.

Spontaneous symmetry breaking is examined by regarding it as a phenomenon in the eternal intermediate state due to sequential perturbations. The concept of the relativistic many-body state is applied to this intermediate state occurring in the collision of massless Dirac fermions. Time in the relativistic many-body state should evolve while maintaining the direction of time in each particle, even if the particles are viewed from any inertial frames. This kinematical requirement leads to spontaneous symmetry breaking in the vacuum of these states, which gives a different meaning to the results of the Higgs model. In this vacuum, massless fermion-antifermion pairs and coherent collection of gauge bosons condense, which determine each other's mass. When a local excitation of the condensed gauge bosons propagates in space, a Higgs-like boson appears. The effective coupling of this Higgs-like boson to gauge bosons is calculated as a one-loop process. With this coupling, the total cross section of the pair annihilation of fermion and antifermion to gauge boson pair is calculated. Renormalizability of this model is discussed using the inductive method. Since the Higgs Lagrangian is not assumed, the divergence we must renormalize is only the logarithmic divergence, not the quadratic one.

As the field of representation learning grows, there has been a proliferation of different loss functions to solve different classes of problems. We introduce a single information-theoretic equation that generalizes a large collection of modern loss functions in machine learning. In particular, we introduce a framework that shows that several broad classes of machine learning methods are precisely minimizing an integrated KL divergence between two conditional distributions: the supervisory and learned representations. This viewpoint exposes a hidden information geometry underlying clustering, spectral methods, dimensionality reduction, contrastive learning, and supervised learning. This framework enables the development of new loss functions by combining successful techniques from across the literature. We not only present a wide array of proofs, connecting over 23 different approaches, but we also leverage these theoretical results to create state-of-the-art unsupervised image classifiers that achieve a +8% improvement over the prior state-of-the-art on unsupervised classification on ImageNet-1K. We also demonstrate that I-Con can be used to derive principled debiasing methods which improve contrastive representation learners.

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

We show that deep belief networks with binary hidden units can approximate any multivariate probability density under very mild integrability requirements on the parental density of the visible nodes. The approximation is measured in the L^q-norm for qin[1,infty] (q=infty corresponding to the supremum norm) and in Kullback-Leibler divergence. Furthermore, we establish sharp quantitative bounds on the approximation error in terms of the number of hidden units.

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.

We show via a combination of mathematical arguments and empirical evidence that data distributions sampled from diffusion models satisfy a Concentration of Measure Property saying that any Lipschitz 1-dimensional projection of a random vector is not too far from its mean with high probability. This implies that such models are quite restrictive and gives an explanation for a fact previously observed in the literature that conventional diffusion models cannot capture "heavy-tailed" data (i.e. data x for which the norm |x|_2 does not possess a sub-Gaussian tail) well. We then proceed to train a generalized linear model using stochastic gradient descent (SGD) on the diffusion-generated data for a multiclass classification task and observe empirically that a Gaussian universality result holds for the test error. In other words, the test error depends only on the first and second order statistics of the diffusion-generated data in the linear setting. Results of such forms are desirable because they allow one to assume the data itself is Gaussian for analyzing performance of the trained classifier. Finally, we note that current approaches to proving universality do not apply to this case as the covariance matrices of the data tend to have vanishing minimum singular values for the diffusion-generated data, while the current proofs assume that this is not the case (see Subsection 3.4 for more details). This leaves extending previous mathematical universality results as an intriguing open question.

Few neural architectures lend themselves to provable learning with gradient based methods. One popular model is the single-index model, in which labels are produced by composing an unknown linear projection with a possibly unknown scalar link function. Learning this model with SGD is relatively well-understood, whereby the so-called information exponent of the link function governs a polynomial sample complexity rate. However, extending this analysis to deeper or more complicated architectures remains challenging. In this work, we consider single index learning in the setting of symmetric neural networks. Under analytic assumptions on the activation and maximum degree assumptions on the link function, we prove that gradient flow recovers the hidden planted direction, represented as a finitely supported vector in the feature space of power sum polynomials. We characterize a notion of information exponent adapted to our setting that controls the efficiency of learning.

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.

Recent work in probability-domain knowledge distillation has established axiomatic frameworks for temperature scaling, multi-teacher aggregation, and bias-variance trade-offs in single-stage settings. However, the mathematical behavior of recursive or multi-generation distillation remains poorly understood, with prior approaches relying primarily on empirical heuristics. In this work, we introduce an axiomatic and operator-theoretic framework for recursive meta-distillation, formalizing iterative knowledge distillation as a sequence of probability-distribution operators with explicit anchoring to base teachers. We define structural axioms for valid meta-teacher construction and prove the existence of non-trivial operator families satisfying these axioms without specifying particular algorithms or loss functions. Under mild realizability and convexity assumptions, we show that anchored recursive distillation induces contraction in KL divergence, yielding geometric convergence to base teacher distributions and a unique, globally attractive fixed point. The contribution is foundational rather than algorithmic: the framework characterizes when recursive distillation is mathematically well-posed and convergent rather than error-accumulating, independent of model architecture, optimization details, or specific operator instantiations. These results provide a theoretical basis for understanding stability, bias-variance behavior, and failure modes in iterative and multi-teacher distillation under capacity constraints.

Exponential moving average (EMA) has recently gained significant popularity in training modern deep learning models, especially diffusion-based generative models. However, there have been few theoretical results explaining the effectiveness of EMA. In this paper, to better understand EMA, we establish the risk bound of online SGD with EMA for high-dimensional linear regression, one of the simplest overparameterized learning tasks that shares similarities with neural networks. Our results indicate that (i) the variance error of SGD with EMA is always smaller than that of SGD without averaging, and (ii) unlike SGD with iterate averaging from the beginning, the bias error of SGD with EMA decays exponentially in every eigen-subspace of the data covariance matrix. Additionally, we develop proof techniques applicable to the analysis of a broad class of averaging schemes.

In contrastive learning, two views of an original image, generated by different augmentations, are considered a positive pair, and their similarity is required to be high. Similarly, two views of distinct images form a negative pair, with encouraged low similarity. Typically, a single similarity measure, provided by a lone projection head, evaluates positive and negative sample pairs. However, due to diverse augmentation strategies and varying intra-sample similarity, views from the same image may not always be similar. Additionally, owing to inter-sample similarity, views from different images may be more akin than those from the same image. Consequently, enforcing high similarity for positive pairs and low similarity for negative pairs may be unattainable, and in some cases, such enforcement could detrimentally impact performance. To address this challenge, we propose using multiple projection heads, each producing a distinct set of features. Our pre-training loss function emerges from a solution to the maximum likelihood estimation over head-wise posterior distributions of positive samples given observations. This loss incorporates the similarity measure over positive and negative pairs, each re-weighted by an individual adaptive temperature, regulated to prevent ill solutions. Our approach, Adaptive Multi-Head Contrastive Learning (AMCL), can be applied to and experimentally enhances several popular contrastive learning methods such as SimCLR, MoCo, and Barlow Twins. The improvement remains consistent across various backbones and linear probing epochs, and becomes more significant when employing multiple augmentation methods.

State-of-the-art machine learning methods exhibit limited compositional generalization. At the same time, there is a lack of realistic benchmarks that comprehensively measure this ability, which makes it challenging to find and evaluate improvements. We introduce a novel method to systematically construct such benchmarks by maximizing compound divergence while guaranteeing a small atom divergence between train and test sets, and we quantitatively compare this method to other approaches for creating compositional generalization benchmarks. We present a large and realistic natural language question answering dataset that is constructed according to this method, and we use it to analyze the compositional generalization ability of three machine learning architectures. We find that they fail to generalize compositionally and that there is a surprisingly strong negative correlation between compound divergence and accuracy. We also demonstrate how our method can be used to create new compositionality benchmarks on top of the existing SCAN dataset, which confirms these findings.

We present an elementary, self-contained proof of Grothendieck's inequality that unifies the real and complex cases and yields both the Krivine and Haagerup bounds, the current best-known explicit bounds for the real and complex Grothendieck constants respectively. This article is intended to be pedagogical, combining and streamlining known ideas of Lindenstrauss--Pe{\l}czy\'nski, Krivine, and Haagerup into a proof that need only univariate calculus, basic complex variables, and a modicum of linear algebra as prerequisites.

Discrete diffusion models have emerged as a powerful generative modeling framework for discrete data with successful applications spanning from text generation to image synthesis. However, their deployment faces challenges due to the high dimensionality of the state space, necessitating the development of efficient inference algorithms. Current inference approaches mainly fall into two categories: exact simulation and approximate methods such as tau-leaping. While exact methods suffer from unpredictable inference time and redundant function evaluations, tau-leaping is limited by its first-order accuracy. In this work, we advance the latter category by tailoring the first extension of high-order numerical inference schemes to discrete diffusion models, enabling larger step sizes while reducing error. We rigorously analyze the proposed schemes and establish the second-order accuracy of the theta-trapezoidal method in KL divergence. Empirical evaluations on GPT-2 level text and ImageNet-level image generation tasks demonstrate that our method achieves superior sample quality compared to existing approaches under equivalent computational constraints.

In this article, we continue the development of the Riemann-Hilbert formalism for studying the asymptotics of Toeplitz+Hankel determinants with non-identical symbols, which we initiated in GI. In GI, we showed that the Riemann-Hilbert problem we formulated admits the Deift-Zhou nonlinear steepest descent analysis, but with a special restriction on the winding numbers of the associated symbols. In particular, the most natural case, namely zero winding numbers, is not allowed. A principal goal of this paper is to develop a framework that extends the asymptotic analysis of Toeplitz+Hankel determinants to a broader range of winding-number configurations. As an application, we consider the case in which the winding numbers of the Szego-type Toeplitz and Hankel symbols are zero and one, respectively, and compute the asymptotics of the norms of the corresponding system of orthogonal polynomials.

Many real-world machine learning problems involve inherently hierarchical data, yet traditional approaches rely on Euclidean metrics that fail to capture the discrete, branching nature of hierarchical relationships. We present a theoretical foundation for machine learning in p-adic metric spaces, which naturally respect hierarchical structure. Our main result proves that an n-dimensional plane minimizing the p-adic sum of distances to points in a dataset must pass through at least n + 1 of those points -- a striking contrast to Euclidean regression that highlights how p-adic metrics better align with the discrete nature of hierarchical data. As a corollary, a polynomial of degree n constructed to minimise the p-adic sum of residuals will pass through at least n + 1 points. As a further corollary, a polynomial of degree n approximating a higher degree polynomial at a finite number of points will yield a difference polynomial that has distinct rational roots. We demonstrate the practical significance of this result through two applications in natural language processing: analyzing hierarchical taxonomies and modeling grammatical morphology. These results suggest that p-adic metrics may be fundamental to properly handling hierarchical data structures in machine learning. In hierarchical data, interpolation between points often makes less sense than selecting actual observed points as representatives.

Recent years have seen a surprising connection between the physics of scattering amplitudes and a class of mathematical objects--the positive Grassmannian, positive loop Grassmannians, tree and loop Amplituhedra--which have been loosely referred to as "positive geometries". The connection between the geometry and physics is provided by a unique differential form canonically determined by the property of having logarithmic singularities (only) on all the boundaries of the space, with residues on each boundary given by the canonical form on that boundary. In this paper we initiate an exploration of "positive geometries" and "canonical forms" as objects of study in their own right in a more general mathematical setting. We give a precise definition of positive geometries and canonical forms, introduce general methods for finding forms for more complicated positive geometries from simpler ones, and present numerous examples of positive geometries in projective spaces, Grassmannians, and toric, cluster and flag varieties. We also illustrate a number of strategies for computing canonical forms which yield interesting representations for the forms associated with wide classes of positive geometries, ranging from the simplest Amplituhedra to new expressions for the volume of arbitrary convex polytopes.

Automatic differentiation (autodiff) has revolutionized machine learning. It allows to express complex computations by composing elementary ones in creative ways and removes the burden of computing their derivatives by hand. More recently, differentiation of optimization problem solutions has attracted widespread attention with applications such as optimization layers, and in bi-level problems such as hyper-parameter optimization and meta-learning. However, so far, implicit differentiation remained difficult to use for practitioners, as it often required case-by-case tedious mathematical derivations and implementations. In this paper, we propose automatic implicit differentiation, an efficient and modular approach for implicit differentiation of optimization problems. In our approach, the user defines directly in Python a function F capturing the optimality conditions of the problem to be differentiated. Once this is done, we leverage autodiff of F and the implicit function theorem to automatically differentiate the optimization problem. Our approach thus combines the benefits of implicit differentiation and autodiff. It is efficient as it can be added on top of any state-of-the-art solver and modular as the optimality condition specification is decoupled from the implicit differentiation mechanism. We show that seemingly simple principles allow to recover many existing implicit differentiation methods and create new ones easily. We demonstrate the ease of formulating and solving bi-level optimization problems using our framework. We also showcase an application to the sensitivity analysis of molecular dynamics.

In this paper we address the problem of artist style transfer where the painting style of a given artist is applied on a real world photograph. We train our neural networks in adversarial setting via recently introduced quadratic potential divergence for stable learning process. To further improve the quality of generated artist stylized images we also integrate some of the recently introduced deep learning techniques in our method. To our best knowledge this is the first attempt towards artist style transfer via quadratic potential divergence. We provide some stylized image samples in the supplementary material. The source code for experimentation was written in PyTorch and is available online in my GitHub repository.

A new sharp inequality featuring the differential Rényi entropy, the Rényi divergence and the Rényi cross-entropy of a pair of probability density functions is established. The equality is reached when one of the probability density function is an escort density of the other. This inequality is applied, together with a general framework of a pair of transformations reciprocal to each other, to derive a number of further inequalities involving both classical and new informational functionals. A remarkable fact is that, in all these inequalities, the Rényi divergence of two probability density functions is sharply bounded by quotients of informational functionals of cross-type and single type. More precisely, we derive sharp inequalities composed by relative and cross versions of the absolute moments, or of the Fisher information measures (among others), and involving two and three probability density functions.

Cosine-similarity is the cosine of the angle between two vectors, or equivalently the dot product between their normalizations. A popular application is to quantify semantic similarity between high-dimensional objects by applying cosine-similarity to a learned low-dimensional feature embedding. This can work better but sometimes also worse than the unnormalized dot-product between embedded vectors in practice. To gain insight into this empirical observation, we study embeddings derived from regularized linear models, where closed-form solutions facilitate analytical insights. We derive analytically how cosine-similarity can yield arbitrary and therefore meaningless `similarities.' For some linear models the similarities are not even unique, while for others they are implicitly controlled by the regularization. We discuss implications beyond linear models: a combination of different regularizations are employed when learning deep models; these have implicit and unintended effects when taking cosine-similarities of the resulting embeddings, rendering results opaque and possibly arbitrary. Based on these insights, we caution against blindly using cosine-similarity and outline alternatives.

The integration of knowledge extracted from diverse models, whether described by domain experts or generated by machine learning algorithms, has historically been challenged by the absence of a suitable framework for specifying and integrating structures, learning processes, data transformations, and data models or rules. In this work, we extend algebraic specification methods to address these challenges within such a framework. In our work, we tackle the challenging task of developing a comprehensive framework for defining and analyzing deep learning architectures. We believe that previous efforts have fallen short by failing to establish a clear connection between the constraints a model must adhere to and its actual implementation. Our methodology employs graphical structures that resemble Ehresmann's sketches, interpreted within a universe of fuzzy sets. This approach offers a unified theory that elegantly encompasses both deterministic and non-deterministic neural network designs. Furthermore, we highlight how this theory naturally incorporates fundamental concepts from computer science and automata theory. Our extended algebraic specification framework, grounded in graphical structures akin to Ehresmann's sketches, offers a promising solution for integrating knowledge across disparate models and domains. By bridging the gap between domain-specific expertise and machine-generated insights, we pave the way for more comprehensive, collaborative, and effective approaches to knowledge integration and modeling.

We derive a simple and model-independent formula for the change in the generalization gap due to a gradient descent update. We then compare the change in the test error for stochastic gradient descent to the change in test error from an equivalent number of gradient descent updates and show explicitly that stochastic gradient descent acts to regularize generalization error by decorrelating nearby updates. These calculations depends on the details of the model only through the mean and covariance of the gradient distribution, which may be readily measured for particular models of interest. We discuss further improvements to these calculations and comment on possible implications for stochastic optimization.

The SIML (abbreviation of Separating Information Maximal Likelihood) method, has been introduced by N. Kunitomo and S. Sato and their collaborators to estimate the integrated volatility of high-frequency data that is assumed to be an It\^o process but with so-called microstructure noise. The SIML estimator turned out to share many properties with the estimator introduced by P. Malliavin and M.E. Mancino. The present paper establishes the consistency and the asymptotic normality under a general sampling scheme but without microstructure noise. Specifically, a fast convergence shown for Malliavin--Mancino estimator by E. Clement and A. Gloter is also established for the SIML estimator.

We study the problem of learning hierarchical polynomials over the standard Gaussian distribution with three-layer neural networks. We specifically consider target functions of the form h = g circ p where p : R^d rightarrow R is a degree k polynomial and g: R rightarrow R is a degree q polynomial. This function class generalizes the single-index model, which corresponds to k=1, and is a natural class of functions possessing an underlying hierarchical structure. Our main result shows that for a large subclass of degree k polynomials p, a three-layer neural network trained via layerwise gradient descent on the square loss learns the target h up to vanishing test error in mathcal{O}(d^k) samples and polynomial time. This is a strict improvement over kernel methods, which require widetilde Theta(d^{kq}) samples, as well as existing guarantees for two-layer networks, which require the target function to be low-rank. Our result also generalizes prior works on three-layer neural networks, which were restricted to the case of p being a quadratic. When p is indeed a quadratic, we achieve the information-theoretically optimal sample complexity mathcal{O}(d^2), which is an improvement over prior work~nichani2023provable requiring a sample size of widetildeTheta(d^4). Our proof proceeds by showing that during the initial stage of training the network performs feature learning to recover the feature p with mathcal{O}(d^k) samples. This work demonstrates the ability of three-layer neural networks to learn complex features and as a result, learn a broad class of hierarchical functions.

The reverse derivative is a fundamental operation in machine learning and automatic differentiation. This paper gives a direct axiomatization of a category with a reverse derivative operation, in a similar style to that given by Cartesian differential categories for a forward derivative. Intriguingly, a category with a reverse derivative also has a forward derivative, but the converse is not true. In fact, we show explicitly what a forward derivative is missing: a reverse derivative is equivalent to a forward derivative with a dagger structure on its subcategory of linear maps. Furthermore, we show that these linear maps form an additively enriched category with dagger biproducts.

Convolution is a broadly useful operation with applications including signal processing, machine learning, probability, optics, polynomial multiplication, and efficient parsing. Usually, however, this operation is understood and implemented in more specialized forms, hiding commonalities and limiting usefulness. This paper formulates convolution in the common algebraic framework of semirings and semimodules and populates that framework with various representation types. One of those types is the grand abstract template and itself generalizes to the free semimodule monad. Other representations serve varied uses and performance trade-offs, with implementations calculated from simple and regular specifications. Of particular interest is Brzozowski's method for regular expression matching. Uncovering the method's essence frees it from syntactic manipulations, while generalizing from boolean to weighted membership (such as multisets and probability distributions) and from sets to n-ary relations. The classic trie data structure then provides an elegant and efficient alternative to syntax. Pleasantly, polynomial arithmetic requires no additional implementation effort, works correctly with a variety of representations, and handles multivariate polynomials and power series with ease. Image convolution also falls out as a special case.

Generative AI has matured to a point where large-scale models can generate text that seems indistinguishable from human-written text and remarkably photorealistic images. Automatically measuring how close the distribution of generated data is to the target real data distribution is a key step in diagnosing existing models and developing better models. We present MAUVE, a family of comparison measures between pairs of distributions such as those encountered in the generative modeling of text or images. These scores are statistical summaries of divergence frontiers capturing two types of errors in generative modeling. We explore four approaches to statistically estimate these scores: vector quantization, non-parametric estimation, classifier-based estimation, and parametric Gaussian approximations. We provide statistical bounds for the vector quantization approach. Empirically, we find that the proposed scores paired with a range of f-divergences and statistical estimation methods can quantify the gaps between the distributions of human-written text and those of modern neural language models by correlating with human judgments and identifying known properties of the generated texts. We conclude the paper by demonstrating its applications to other AI domains and discussing practical recommendations.

Generative Adversarial Networks (GANs) are a popular formulation to train generative models for complex high dimensional data. The standard method for training GANs involves a gradient descent-ascent (GDA) procedure on a minimax optimization problem. This procedure is hard to analyze in general due to the nonlinear nature of the dynamics. We study the local dynamics of GDA for training a GAN with a kernel-based discriminator. This convergence analysis is based on a linearization of a non-linear dynamical system that describes the GDA iterations, under an isolated points model assumption from [Becker et al. 2022]. Our analysis brings out the effect of the learning rates, regularization, and the bandwidth of the kernel discriminator, on the local convergence rate of GDA. Importantly, we show phase transitions that indicate when the system converges, oscillates, or diverges. We also provide numerical simulations that verify our claims.

Our aim is to contribute to quantum field theory (QFT) formalisms useful for descriptions of short time phenomena, dominant especially in heavy ion collisions. We formulate out-of-equilibrium QFT within the finite-time-path formalism (FTP) and renormalization theory (RT). The potential conflict of FTP and RT is investigated in g phi^3 QFT, by using the retarded/advanced (R/A) basis of Green functions and dimensional renormalization (DR). For example, vertices immediately after (in time) divergent self-energy loops do not conserve energy, as integrals diverge. We "repair" them, while keeping d<4, to obtain energy conservation at those vertices. Already in the S-matrix theory, the renormalized, finite part of Feynman self-energy Sigma_{F}(p_0) does not vanish when |p_0|rightarrowinfty and cannot be split to retarded and advanced parts. In the Glaser--Epstein approach, the causality is repaired in the composite object G_F(p_0)Sigma_{F}(p_0). In the FTP approach, after repairing the vertices, the corresponding composite objects are G_R(p_0)Sigma_{R}(p_0) and Sigma_{A}(p_0)G_A(p_0). In the limit drightarrow 4, one obtains causal QFT. The tadpole contribution splits into diverging and finite parts. The diverging, constant component is eliminated by the renormalization condition langle 0|phi|0rangle =0 of the S-matrix theory. The finite, oscillating energy-nonconserving tadpole contributions vanish in the limit trightarrow infty .

Signal Processing (SP) and Machine Learning (ML) rely on good math and coding knowledge, in particular, linear algebra, probability, trigonometry, and complex numbers. A good grasp of these relies on scalar algebra learned in middle school. The ability to understand and use scalar algebra well, in turn, relies on a good foundation in basic arithmetic. Because of various systemic barriers, many students are not able to build a strong foundation in arithmetic in elementary school. This leads them to struggle with algebra and everything after that. Since math learning is cumulative, the gap between those without a strong early foundation and everyone else keeps increasing over the school years and becomes difficult to fill in college. In this article we discuss how SP faculty, students, and professionals can play an important role in starting, and participating in, university-run, or other, out-of-school math support programs to supplement students' learning. Two example programs run by the authors, CyMath at Iowa State and Algebra by 7th Grade (Ab7G) at Purdue, and one run by the Actuarial Foundation, are described. We conclude with providing some simple zero-cost suggestions for public schools that, if adopted, could benefit a much larger number of students than what out-of-school programs can reach.

In this work, we study an optimizer, Grad-Avg to optimize error functions. We establish the convergence of the sequence of iterates of Grad-Avg mathematically to a minimizer (under boundedness assumption). We apply Grad-Avg along with some of the popular optimizers on regression as well as classification tasks. In regression tasks, it is observed that the behaviour of Grad-Avg is almost identical with Stochastic Gradient Descent (SGD). We present a mathematical justification of this fact. In case of classification tasks, it is observed that the performance of Grad-Avg can be enhanced by suitably scaling the parameters. Experimental results demonstrate that Grad-Avg converges faster than the other state-of-the-art optimizers for the classification task on two benchmark datasets.

Kullback-Leiber divergence has been widely used in Knowledge Distillation (KD) to compress Large Language Models (LLMs). Contrary to prior assertions that reverse Kullback-Leibler (RKL) divergence is mode-seeking and thus preferable over the mean-seeking forward Kullback-Leibler (FKL) divergence, this study empirically and theoretically demonstrates that neither mode-seeking nor mean-seeking properties manifest in KD for LLMs. Instead, RKL and FKL are found to share the same optimization objective and both converge after a sufficient number of epochs. However, due to practical constraints, LLMs are seldom trained for such an extensive number of epochs. Meanwhile, we further find that RKL focuses on the tail part of the distributions, while FKL focuses on the head part at the beginning epochs. Consequently, we propose a simple yet effective Adaptive Kullback-Leiber (AKL) divergence method, which adaptively allocates weights to combine FKL and RKL. Metric-based and GPT-4-based evaluations demonstrate that the proposed AKL outperforms the baselines across various tasks and improves the diversity and quality of generated responses.

Knowledge distillation (KD) has been widely adopted to compress large language models (LLMs). Existing KD methods investigate various divergence measures including the Kullback-Leibler (KL), reverse Kullback-Leibler (RKL), and Jensen-Shannon (JS) divergences. However, due to limitations inherent in their assumptions and definitions, these measures fail to deliver effective supervision when few distribution overlap exists between the teacher and the student. In this paper, we show that the aforementioned KL, RKL, and JS divergences respectively suffer from issues of mode-averaging, mode-collapsing, and mode-underestimation, which deteriorates logits-based KD for diverse NLP tasks. We propose the Sinkhorn Knowledge Distillation (SinKD) that exploits the Sinkhorn distance to ensure a nuanced and precise assessment of the disparity between teacher and student distributions. Besides, profit by properties of the Sinkhorn metric, we can get rid of sample-wise KD that restricts the perception of divergence in each teacher-student sample pair. Instead, we propose a batch-wise reformulation to capture geometric intricacies of distributions across samples in the high-dimensional space. Comprehensive evaluation on GLUE and SuperGLUE, in terms of comparability, validity, and generalizability, highlights our superiority over state-of-the-art methods on all kinds of LLMs with encoder-only, encoder-decoder, and decoder-only architectures.

Generative adversial network (GAN) is a type of generative model that maps a high-dimensional noise to samples in target distribution. However, the dimension of noise required in GAN is not well understood. Previous approaches view GAN as a mapping from a continuous distribution to another continous distribution. In this paper, we propose to view GAN as a discrete sampler instead. From this perspective, we build a connection between the minimum noise required and the bits to losslessly compress the images. Furthermore, to understand the behaviour of GAN when noise dimension is limited, we propose divergence-entropy trade-off. This trade-off depicts the best divergence we can achieve when noise is limited. And as rate distortion trade-off, it can be numerically solved when source distribution is known. Finally, we verifies our theory with experiments on image generation.

Risk-averse reinforcement learning finds application in various high-stakes fields. Unlike classical reinforcement learning, which aims to maximize expected returns, risk-averse agents choose policies that minimize risk, occasionally sacrificing expected value. These preferences can be framed through utility theory. We focus on the specific case of the exponential utility function, where we can derive the Bellman equations and employ various reinforcement learning algorithms with few modifications. However, these methods suffer from numerical instability due to the need for exponent computation throughout the process. To address this, we introduce a numerically stable and mathematically sound loss function based on the Itakura-Saito divergence for learning state-value and action-value functions. We evaluate our proposed loss function against established alternatives, both theoretically and empirically. In the experimental section, we explore multiple financial scenarios, some with known analytical solutions, and show that our loss function outperforms the alternatives.

We revisit the geometric theory of defects. In the differential-geometric models of defects that have been adopted since the 1950s, dislocations have been associated with torsion, disclinations with the full curvature, and point defects with the first kind trace of non-metricity. The mainstream formulation exhibits several conceptual and technical shortcomings, most notably a hierarchy inconsistency, the non-exictence of a genuine metric formulation, and the potential emergence of Ostrogradsky-type instabilities. These issues have motivated us to develop a new framework, namely a generalized teleparallel geometric theory of defects. In our model, dislocations are identified with the trace of torsion, disclinations with the second kind trace of the non-metricity, and point defects with the first kind trace of the non-metricity. In addition, we retain the scalar part torsion as a free parameter for describing some possible unknown degrees of freedom in the theory of defects. The proposed geometric theory of defects is free from all of the aforementioned drawbacks and is therefore worthy of further investigation. To ensure the coherence and completeness of the discussion, we begin our analysis with elastic deformations, then summarize the existing metric-affine geometric theory of defects, and finally proceed to our original contribution, namely the new theory introduced here. We formulate the entire theory in Eulerian coordinates. Naturally, all results can be reformulated in Lagrangian coordinates as well. All analyses and formulae are expressed in the language of exterior algebra and are carried out in coordinate-independent orthonormal frames.

We present a generalization of the proximal operator defined through a convex combination of convex objectives, where the coefficients are updated in a minimax fashion. We prove that this new operator is Bregman firmly nonexpansive with respect to a Bregman divergence that combines Euclidean and information geometries.

In deep metric learning, the Triplet Loss has emerged as a popular method to learn many computer vision and natural language processing tasks such as facial recognition, object detection, and visual-semantic embeddings. One issue that plagues the Triplet Loss is network collapse, an undesirable phenomenon where the network projects the embeddings of all data onto a single point. Researchers predominately solve this problem by using triplet mining strategies. While hard negative mining is the most effective of these strategies, existing formulations lack strong theoretical justification for their empirical success. In this paper, we utilize the mathematical theory of isometric approximation to show an equivalence between the Triplet Loss sampled by hard negative mining and an optimization problem that minimizes a Hausdorff-like distance between the neural network and its ideal counterpart function. This provides the theoretical justifications for hard negative mining's empirical efficacy. In addition, our novel application of the isometric approximation theorem provides the groundwork for future forms of hard negative mining that avoid network collapse. Our theory can also be extended to analyze other Euclidean space-based metric learning methods like Ladder Loss or Contrastive Learning.

According to the generalized Polya theorem, the Gaussian distribution on the real line is characterized by the property of equidistribution of a monomial and a linear form of independent identically distributed random variables. We give a complete description of a-adic solenoids for which an analog of this theorem is true. The proof of the main theorem is reduced to solving some functional equation in the class of continuous positive definite functions on the character group of an a-adic solenoid

In the era of proliferation of large language and image generation models, the phenomenon of "model collapse" refers to the situation whereby as a model is trained recursively on data generated from previous generations of itself over time, its performance degrades until the model eventually becomes completely useless, i.e the model collapses. In this work, we study this phenomenon in the setting of high-dimensional regression and obtain analytic formulae which quantitatively outline this phenomenon in a broad range of regimes. In the special case of polynomial decaying spectral and source conditions, we obtain modified scaling laws which exhibit new crossover phenomena from fast to slow rates. We also propose a simple strategy based on adaptive regularization to mitigate model collapse. Our theoretical results are validated with experiments.

Chaotic dynamical systems (DS) are ubiquitous in nature and society. Often we are interested in reconstructing such systems from observed time series for prediction or mechanistic insight, where by reconstruction we mean learning geometrical and invariant temporal properties of the system in question (like attractors). However, training reconstruction algorithms like recurrent neural networks (RNNs) on such systems by gradient-descent based techniques faces severe challenges. This is mainly due to exploding gradients caused by the exponential divergence of trajectories in chaotic systems. Moreover, for (scientific) interpretability we wish to have as low dimensional reconstructions as possible, preferably in a model which is mathematically tractable. Here we report that a surprisingly simple modification of teacher forcing leads to provably strictly all-time bounded gradients in training on chaotic systems, and, when paired with a simple architectural rearrangement of a tractable RNN design, piecewise-linear RNNs (PLRNNs), allows for faithful reconstruction in spaces of at most the dimensionality of the observed system. We show on several DS that with these amendments we can reconstruct DS better than current SOTA algorithms, in much lower dimensions. Performance differences were particularly compelling on real world data with which most other methods severely struggled. This work thus led to a simple yet powerful DS reconstruction algorithm which is highly interpretable at the same time.

Solving Olympiad-level mathematical problems represents a significant advancement in machine intelligence and automated reasoning. Current machine learning methods, however, struggle to solve Olympiad-level problems beyond Euclidean plane geometry due to a lack of large-scale, high-quality datasets. The challenge is even greater in algebraic systems, which involve infinite reasoning spaces within finite conditions. To address these issues, we propose AIPS, an Algebraic Inequality Proving System capable of autonomously generating complex inequality theorems and effectively solving Olympiad-level inequality problems without requiring human demonstrations. During proof search in a mixed reasoning manner, a value curriculum learning strategy on generated datasets is implemented to improve proving performance, demonstrating strong mathematical intuitions. On a test set of 20 International Mathematical Olympiad-level inequality problems, AIPS successfully solved 10, outperforming state-of-the-art methods. Furthermore, AIPS automatically generated a vast array of non-trivial theorems without human intervention, some of which have been evaluated by professional contestants and deemed to reach the level of the International Mathematical Olympiad. Notably, one theorem was selected as a competition problem in a major city 2024 Mathematical Olympiad.

Evaluating the mathematical capability of Large Language Models (LLMs) is a critical yet challenging frontier. Existing benchmarks fall short, particularly for proof-centric problems, as manual creation is unscalable and costly, leaving the true mathematical abilities of LLMs largely unassessed. To overcome these barriers, we propose Proof2Hybrid, the first fully automated framework that synthesizes high-quality, proof-centric benchmarks from natural language mathematical corpora. The key novelty of our solution is Proof2X, a roadmap of converting mathematical proofs into various kinds of questions that are easy to verify. Instructed by this roadmap, we propose a new type of hybrid-formatted questions, named ``m-out-of-n multiple judge questions'', specifically designed to enable robust, automatic evaluation while being resilient to guessing and superficial pattern matching inherent in traditional formats. As a demonstration of our framework, we introduce AlgGeoTest, a benchmark for algebraic geometry--a frontier domain of modern mathematics--comprising 456 challenging items. Our extensive evaluations on state-of-the-art LLMs using AlgGeoTest reveal profound deficits in their comprehension of algebraic geometry, providing a more precise measure of their true mathematical capabilities. Our framework and benchmark pave the way for a new wave of in-depth research into the mathematical intelligence of AI systems.

The recursive Neville algorithm allows one to calculate interpolating functions recursively. Upon a judicious choice of the abscissas used for the interpolation (and extrapolation), this algorithm leads to a method for convergence acceleration. For example, one can use the Neville algorithm in order to successively eliminate inverse powers of the upper limit of the summation from the partial sums of a given, slowly convergent input series. Here, we show that, for a particular choice of the abscissas used for the extrapolation, one can replace the recursive Neville scheme by a simple one-step transformation, while also obtaining access to subleading terms for the transformed series after convergence acceleration. The matrix-based, unified formulas allow one to estimate the rate of convergence of the partial sums of the input series to their limit. In particular, Bethe logarithms for hydrogen are calculated to 100 decimal digits. Generalizations of the method to series whose remainder terms can be expanded in terms of inverse factorial series, or series with half-integer powers, are also discussed.

Assigning importance weights to adversarial data has achieved great success in training adversarially robust networks under limited model capacity. However, existing instance-reweighted adversarial training (AT) methods heavily depend on heuristics and/or geometric interpretations to determine those importance weights, making these algorithms lack rigorous theoretical justification/guarantee. Moreover, recent research has shown that adversarial training suffers from a severe non-uniform robust performance across the training distribution, e.g., data points belonging to some classes can be much more vulnerable to adversarial attacks than others. To address both issues, in this paper, we propose a novel doubly-robust instance reweighted AT framework, which allows to obtain the importance weights via exploring distributionally robust optimization (DRO) techniques, and at the same time boosts the robustness on the most vulnerable examples. In particular, our importance weights are obtained by optimizing the KL-divergence regularized loss function, which allows us to devise new algorithms with a theoretical convergence guarantee. Experiments on standard classification datasets demonstrate that our proposed approach outperforms related state-of-the-art baseline methods in terms of average robust performance, and at the same time improves the robustness against attacks on the weakest data points. Codes will be available soon.

Deep neural networks (DNNs) exhibit an exceptional capacity for generalization in practical applications. This work aims to capture the effect and benefits of depth for supervised learning via information-theoretic generalization bounds. We first derive two hierarchical bounds on the generalization error in terms of the Kullback-Leibler (KL) divergence or the 1-Wasserstein distance between the train and test distributions of the network internal representations. The KL divergence bound shrinks as the layer index increases, while the Wasserstein bound implies the existence of a layer that serves as a generalization funnel, which attains a minimal 1-Wasserstein distance. Analytic expressions for both bounds are derived under the setting of binary Gaussian classification with linear DNNs. To quantify the contraction of the relevant information measures when moving deeper into the network, we analyze the strong data processing inequality (SDPI) coefficient between consecutive layers of three regularized DNN models: Dropout, DropConnect, and Gaussian noise injection. This enables refining our generalization bounds to capture the contraction as a function of the network architecture parameters. Specializing our results to DNNs with a finite parameter space and the Gibbs algorithm reveals that deeper yet narrower network architectures generalize better in those examples, although how broadly this statement applies remains a question.

The last decade has witnessed an experimental revolution in data science and machine learning, epitomised by deep learning methods. Indeed, many high-dimensional learning tasks previously thought to be beyond reach -- such as computer vision, playing Go, or protein folding -- are in fact feasible with appropriate computational scale. Remarkably, the essence of deep learning is built from two simple algorithmic principles: first, the notion of representation or feature learning, whereby adapted, often hierarchical, features capture the appropriate notion of regularity for each task, and second, learning by local gradient-descent type methods, typically implemented as backpropagation. While learning generic functions in high dimensions is a cursed estimation problem, most tasks of interest are not generic, and come with essential pre-defined regularities arising from the underlying low-dimensionality and structure of the physical world. This text is concerned with exposing these regularities through unified geometric principles that can be applied throughout a wide spectrum of applications. Such a 'geometric unification' endeavour, in the spirit of Felix Klein's Erlangen Program, serves a dual purpose: on one hand, it provides a common mathematical framework to study the most successful neural network architectures, such as CNNs, RNNs, GNNs, and Transformers. On the other hand, it gives a constructive procedure to incorporate prior physical knowledge into neural architectures and provide principled way to build future architectures yet to be invented.

Backpropagation (BP), a foundational algorithm for training artificial neural networks, predominates in contemporary deep learning. Although highly successful, it is often considered biologically implausible. A significant limitation arises from the need for precise symmetry between connections in the backward and forward pathways to backpropagate gradient signals accurately, which is not observed in biological brains. Researchers have proposed several algorithms to alleviate this symmetry constraint, such as feedback alignment and direct feedback alignment. However, their divergence from backpropagation dynamics presents challenges, particularly in deeper networks and convolutional layers. Here we introduce the Product Feedback Alignment (PFA) algorithm. Our findings demonstrate that PFA closely approximates BP and achieves comparable performance in deep convolutional networks while avoiding explicit weight symmetry. Our results offer a novel solution to the longstanding weight symmetry problem, leading to more biologically plausible learning in deep convolutional networks compared to earlier methods.

Auto-regressive language models factorize sequence probabilities and are trained by minimizing the negative log-likelihood (NLL) objective. While empirically powerful, a deep theoretical understanding of why this simple objective yields such versatile representations remains elusive. This work introduces a unifying analytical framework using Markov Categories (MCs) to deconstruct the AR generation process and the NLL objective. We model the single-step generation map as a composition of Markov kernels in the category Stoch. This compositional view, when enriched with statistical divergences, allows us to dissect information flow and learned geometry. Our framework makes three main contributions. First, we provide a formal, information-theoretic rationale for the success of modern speculative decoding methods like EAGLE, quantifying the information surplus in hidden states that these methods exploit. Second, we formalize how NLL minimization forces the model to learn not just the next token, but the data's intrinsic conditional stochasticity, a process we analyze using categorical entropy. Third, and most centrally, we prove that NLL training acts as an implicit form of spectral contrastive learning. By analyzing the information geometry of the model's prediction head, we show that NLL implicitly forces the learned representation space to align with the eigenspectrum of a predictive similarity operator, thereby learning a geometrically structured space without explicit contrastive pairs. This compositional and information-geometric perspective reveals the deep structural principles underlying the effectiveness of modern LMs. Project Page: https://github.com/asiresearch/lm-theory

In this work, we derive sharp non-asymptotic deviation bounds for weighted sums of Dirichlet random variables. These bounds are based on a novel integral representation of the density of a weighted Dirichlet sum. This representation allows us to obtain a Gaussian-like approximation for the sum distribution using geometry and complex analysis methods. Our results generalize similar bounds for the Beta distribution obtained in the seminal paper Alfers and Dinges [1984]. Additionally, our results can be considered a sharp non-asymptotic version of the inverse of Sanov's theorem studied by Ganesh and O'Connell [1999] in the Bayesian setting. Based on these results, we derive new deviation bounds for the Dirichlet process posterior means with application to Bayesian bootstrap. Finally, we apply our estimates to the analysis of the Multinomial Thompson Sampling (TS) algorithm in multi-armed bandits and significantly sharpen the existing regret bounds by making them independent of the size of the arms distribution support.