Daily Papers

This study addresses the challenge of inaccurate gradients in computing the empirical Fisher Information Matrix during neural network pruning. We introduce SWAP, a formulation of Entropic Wasserstein regression (EWR) for pruning, capitalizing on the geometric properties of the optimal transport problem. The ``swap'' of the commonly used linear regression with the EWR in optimization is analytically demonstrated to offer noise mitigation effects by incorporating neighborhood interpolation across data points with only marginal additional computational cost. The unique strength of SWAP is its intrinsic ability to balance noise reduction and covariance information preservation effectively. Extensive experiments performed on various networks and datasets show comparable performance of SWAP with state-of-the-art (SoTA) network pruning algorithms. Our proposed method outperforms the SoTA when the network size or the target sparsity is large, the gain is even larger with the existence of noisy gradients, possibly from noisy data, analog memory, or adversarial attacks. Notably, our proposed method achieves a gain of 6% improvement in accuracy and 8% improvement in testing loss for MobileNetV1 with less than one-fourth of the network parameters remaining.

This paper studies distributional model risk in marginal problems, where each marginal measure is assumed to lie in a Wasserstein ball centered at a fixed reference measure with a given radius. Theoretically, we establish several fundamental results including strong duality, finiteness of the proposed Wasserstein distributional model risk, and the existence of an optimizer at each radius. In addition, we show continuity of the Wasserstein distributional model risk as a function of the radius. Using strong duality, we extend the well-known Makarov bounds for the distribution function of the sum of two random variables with given marginals to Wasserstein distributionally robust Markarov bounds. Practically, we illustrate our results on four distinct applications when the sample information comes from multiple data sources and only some marginal reference measures are identified. They are: partial identification of treatment effects; externally valid treatment choice via robust welfare functions; Wasserstein distributionally robust estimation under data combination; and evaluation of the worst aggregate risk measures.

Long-term training of large language models (LLMs) requires maintaining stable exploration to prevent the model from collapsing into sub-optimal behaviors. Entropy is crucial in this context, as it controls exploration and helps avoid premature convergence to sub-optimal solutions. However, existing reinforcement learning methods struggle to maintain an appropriate level of entropy, as the training process involves a mix of positive and negative samples, each affecting entropy in different ways across steps. To address this, we propose Entropy stablilization via Proportional-Integral Control (EntroPIC), a novel method that adaptively adjusts the influence of positive and negative samples by dynamically tuning their loss coefficients. This approach stabilizes entropy throughout training, ensuring efficient exploration and steady progress. We provide a comprehensive theoretical analysis for both on-policy and off-policy learning settings, demonstrating that EntroPIC is effective at controlling entropy in large-scale LLM training. Experimental results show that our method successfully maintains desired entropy levels, enabling stable and optimal RL training for LLMs.

Wasserstein gradient flow has emerged as a promising approach to solve optimization problems over the space of probability distributions. A recent trend is to use the well-known JKO scheme in combination with input convex neural networks to numerically implement the proximal step. The most challenging step, in this setup, is to evaluate functions involving density explicitly, such as entropy, in terms of samples. This paper builds on the recent works with a slight but crucial difference: we propose to utilize a variational formulation of the objective function formulated as maximization over a parametric class of functions. Theoretically, the proposed variational formulation allows the construction of gradient flows directly for empirical distributions with a well-defined and meaningful objective function. Computationally, this approach replaces the computationally expensive step in existing methods, to handle objective functions involving density, with inner loop updates that only require a small batch of samples and scale well with the dimension. The performance and scalability of the proposed method are illustrated with the aid of several numerical experiments involving high-dimensional synthetic and real datasets.

We introduce a new approach to nonlinear sufficient dimension reduction in cases where both the predictor and the response are distributional data, modeled as members of a metric space. Our key step is to build universal kernels (cc-universal) on the metric spaces, which results in reproducing kernel Hilbert spaces for the predictor and response that are rich enough to characterize the conditional independence that determines sufficient dimension reduction. For univariate distributions, we construct the universal kernel using the Wasserstein distance, while for multivariate distributions, we resort to the sliced Wasserstein distance. The sliced Wasserstein distance ensures that the metric space possesses similar topological properties to the Wasserstein space while also offering significant computation benefits. Numerical results based on synthetic data show that our method outperforms possible competing methods. The method is also applied to several data sets, including fertility and mortality data and Calgary temperature data.

Dataset Distillation (DD) emerges as a powerful strategy to encapsulate the expansive information of large datasets into significantly smaller, synthetic equivalents, thereby preserving model performance with reduced computational overhead. Pursuing this objective, we introduce the Wasserstein distance, a metric grounded in optimal transport theory, to enhance distribution matching in DD. Our approach employs the Wasserstein barycenter to provide a geometrically meaningful method for quantifying distribution differences and capturing the centroid of distribution sets efficiently. By embedding synthetic data in the feature spaces of pretrained classification models, we facilitate effective distribution matching that leverages prior knowledge inherent in these models. Our method not only maintains the computational advantages of distribution matching-based techniques but also achieves new state-of-the-art performance across a range of high-resolution datasets. Extensive testing demonstrates the effectiveness and adaptability of our method, underscoring the untapped potential of Wasserstein metrics in dataset distillation.

The Sliced-Wasserstein distance (SW) is a computationally efficient and theoretically grounded alternative to the Wasserstein distance. Yet, the literature on its statistical properties -- or, more accurately, its generalization properties -- with respect to the distribution of slices, beyond the uniform measure, is scarce. To bring new contributions to this line of research, we leverage the PAC-Bayesian theory and a central observation that SW may be interpreted as an average risk, the quantity PAC-Bayesian bounds have been designed to characterize. We provide three types of results: i) PAC-Bayesian generalization bounds that hold on what we refer as adaptive Sliced-Wasserstein distances, i.e. SW defined with respect to arbitrary distributions of slices (among which data-dependent distributions), ii) a principled procedure to learn the distribution of slices that yields maximally discriminative SW, by optimizing our theoretical bounds, and iii) empirical illustrations of our theoretical findings.

We propose a novel neural algorithm for the fundamental problem of computing the entropic optimal transport (EOT) plan between continuous probability distributions which are accessible by samples. Our algorithm is based on the saddle point reformulation of the dynamic version of EOT which is known as the Schr\"odinger Bridge problem. In contrast to the prior methods for large-scale EOT, our algorithm is end-to-end and consists of a single learning step, has fast inference procedure, and allows handling small values of the entropy regularization coefficient which is of particular importance in some applied problems. Empirically, we show the performance of the method on several large-scale EOT tasks. https://github.com/ngushchin/EntropicNeuralOptimalTransport

Computing the optimal transport distance between statistical distributions is a fundamental task in machine learning. One remarkable recent advancement is entropic regularization and the Sinkhorn algorithm, which utilizes only matrix scaling and guarantees an approximated solution with near-linear runtime. Despite the success of the Sinkhorn algorithm, its runtime may still be slow due to the potentially large number of iterations needed for convergence. To achieve possibly super-exponential convergence, we present Sinkhorn-Newton-Sparse (SNS), an extension to the Sinkhorn algorithm, by introducing early stopping for the matrix scaling steps and a second stage featuring a Newton-type subroutine. Adopting the variational viewpoint that the Sinkhorn algorithm maximizes a concave Lyapunov potential, we offer the insight that the Hessian matrix of the potential function is approximately sparse. Sparsification of the Hessian results in a fast O(n^2) per-iteration complexity, the same as the Sinkhorn algorithm. In terms of total iteration count, we observe that the SNS algorithm converges orders of magnitude faster across a wide range of practical cases, including optimal transportation between empirical distributions and calculating the Wasserstein W_1, W_2 distance of discretized densities. The empirical performance is corroborated by a rigorous bound on the approximate sparsity of the Hessian matrix.

The entropic fictitious play (EFP) is a recently proposed algorithm that minimizes the sum of a convex functional and entropy in the space of measures -- such an objective naturally arises in the optimization of a two-layer neural network in the mean-field regime. In this work, we provide a concise primal-dual analysis of EFP in the setting where the learning problem exhibits a finite-sum structure. We establish quantitative global convergence guarantees for both the continuous-time and discrete-time dynamics based on properties of a proximal Gibbs measure introduced in Nitanda et al. (2022). Furthermore, our primal-dual framework entails a memory-efficient particle-based implementation of the EFP update, and also suggests a connection to gradient boosting methods. We illustrate the efficiency of our novel implementation in experiments including neural network optimization and image synthesis.

We propose a new uncertainty estimator for gradient-free optimisation of black-box simulators using deep generative surrogate models. Optimisation of these simulators is especially challenging for stochastic simulators and higher dimensions. To address these issues, we utilise a deep generative surrogate approach to model the black box response for the entire parameter space. We then leverage this knowledge to estimate the proposed uncertainty based on the Wasserstein distance - the Wasserstein uncertainty. This approach is employed in a posterior agnostic gradient-free optimisation algorithm that minimises regret over the entire parameter space. A series of tests were conducted to demonstrate that our method is more robust to the shape of both the black box function and the stochastic response of the black box than state-of-the-art methods, such as efficient global optimisation with a deep Gaussian process surrogate.

Variational inference (VI) seeks to approximate a target distribution pi by an element of a tractable family of distributions. Of key interest in statistics and machine learning is Gaussian VI, which approximates pi by minimizing the Kullback-Leibler (KL) divergence to pi over the space of Gaussians. In this work, we develop the (Stochastic) Forward-Backward Gaussian Variational Inference (FB-GVI) algorithm to solve Gaussian VI. Our approach exploits the composite structure of the KL divergence, which can be written as the sum of a smooth term (the potential) and a non-smooth term (the entropy) over the Bures-Wasserstein (BW) space of Gaussians endowed with the Wasserstein distance. For our proposed algorithm, we obtain state-of-the-art convergence guarantees when pi is log-smooth and log-concave, as well as the first convergence guarantees to first-order stationary solutions when pi is only log-smooth.

While theoretically appealing, the application of the Wasserstein distance to large-scale machine learning problems has been hampered by its prohibitive computational cost. The sliced Wasserstein distance and its variants improve the computational efficiency through the random projection, yet they suffer from low accuracy if the number of projections is not sufficiently large, because the majority of projections result in trivially small values. In this work, we propose a new family of distance metrics, called augmented sliced Wasserstein distances (ASWDs), constructed by first mapping samples to higher-dimensional hypersurfaces parameterized by neural networks. It is derived from a key observation that (random) linear projections of samples residing on these hypersurfaces would translate to much more flexible nonlinear projections in the original sample space, so they can capture complex structures of the data distribution. We show that the hypersurfaces can be optimized by gradient ascent efficiently. We provide the condition under which the ASWD is a valid metric and show that this can be obtained by an injective neural network architecture. Numerical results demonstrate that the ASWD significantly outperforms other Wasserstein variants for both synthetic and real-world problems.

The sliced Wasserstein (SW) distances between two probability measures are defined as the expectation of the Wasserstein distance between two one-dimensional projections of the two measures. The randomness comes from a projecting direction that is used to project the two input measures to one dimension. Due to the intractability of the expectation, Monte Carlo integration is performed to estimate the value of the SW distance. Despite having various variants, there has been no prior work that improves the Monte Carlo estimation scheme for the SW distance in terms of controlling its variance. To bridge the literature on variance reduction and the literature on the SW distance, we propose computationally efficient control variates to reduce the variance of the empirical estimation of the SW distance. The key idea is to first find Gaussian approximations of projected one-dimensional measures, then we utilize the closed-form of the Wasserstein-2 distance between two Gaussian distributions to design the control variates. In particular, we propose using a lower bound and an upper bound of the Wasserstein-2 distance between two fitted Gaussians as two computationally efficient control variates. We empirically show that the proposed control variate estimators can help to reduce the variance considerably when comparing measures over images and point-clouds. Finally, we demonstrate the favorable performance of the proposed control variate estimators in gradient flows to interpolate between two point-clouds and in deep generative modeling on standard image datasets, such as CIFAR10 and CelebA.

In federated learning, participating clients typically possess non-i.i.d. data, posing a significant challenge to generalization to unseen distributions. To address this, we propose a Wasserstein distributionally robust optimization scheme called WAFL. Leveraging its duality, we frame WAFL as an empirical surrogate risk minimization problem, and solve it using a local SGD-based algorithm with convergence guarantees. We show that the robustness of WAFL is more general than related approaches, and the generalization bound is robust to all adversarial distributions inside the Wasserstein ball (ambiguity set). Since the center location and radius of the Wasserstein ball can be suitably modified, WAFL shows its applicability not only in robustness but also in domain adaptation. Through empirical evaluation, we demonstrate that WAFL generalizes better than the vanilla FedAvg in non-i.i.d. settings, and is more robust than other related methods in distribution shift settings. Further, using benchmark datasets we show that WAFL is capable of generalizing to unseen target domains.

A ubiquitous feature of data of our era is their extra-large sizes and dimensions. Analyzing such high-dimensional data poses significant challenges, since the feature dimension is often much larger than the sample size. This thesis introduces robust and computationally efficient methods to address several common challenges associated with high-dimensional data. In my first manuscript, I propose a coherent approach to variable screening that accommodates nonlinear associations. I develop a novel variable screening method that transcends traditional linear assumptions by leveraging mutual information, with an intended application in neuroimaging data. This approach allows for accurate identification of important variables by capturing nonlinear as well as linear relationships between the outcome and covariates. Building on this foundation, I develop new optimization methods for sparse estimation using nonconvex penalties in my second manuscript. These methods address notable challenges in current statistical computing practices, facilitating computationally efficient and robust analyses of complex datasets. The proposed method can be applied to a general class of optimization problems. In my third manuscript, I contribute to robust modeling of high-dimensional correlated observations by developing a mixed-effects model based on Tsallis power-law entropy maximization and discussed the theoretical properties of such distribution. This model surpasses the constraints of conventional Gaussian models by accommodating a broader class of distributions with enhanced robustness to outliers. Additionally, I develop a proximal nonlinear conjugate gradient algorithm that accelerates convergence while maintaining numerical stability, along with rigorous statistical properties for the proposed framework.

Optimal Transport is a useful metric to compare probability distributions and to compute a pairing given a ground cost. Its entropic regularization variant (eOT) is crucial to have fast algorithms and reflect fuzzy/noisy matchings. This work focuses on Inverse Optimal Transport (iOT), the problem of inferring the ground cost from samples drawn from a coupling that solves an eOT problem. It is a relevant problem that can be used to infer unobserved/missing links, and to obtain meaningful information about the structure of the ground cost yielding the pairing. On one side, iOT benefits from convexity, but on the other side, being ill-posed, it requires regularization to handle the sampling noise. This work presents an in-depth theoretical study of the l1 regularization to model for instance Euclidean costs with sparse interactions between features. Specifically, we derive a sufficient condition for the robust recovery of the sparsity of the ground cost that can be seen as a far reaching generalization of the Lasso's celebrated Irrepresentability Condition. To provide additional insight into this condition, we work out in detail the Gaussian case. We show that as the entropic penalty varies, the iOT problem interpolates between a graphical Lasso and a classical Lasso, thereby establishing a connection between iOT and graph estimation, an important problem in ML.

Dirichlet Process mixture models (DPMM) in combination with Gaussian kernels have been an important modeling tool for numerous data domains arising from biological, physical, and social sciences. However, this versatility in applications does not extend to strong theoretical guarantees for the underlying parameter estimates, for which only a logarithmic rate is achieved. In this work, we (re)introduce and investigate a metric, named Orlicz-Wasserstein distance, in the study of the Bayesian contraction behavior for the parameters. We show that despite the overall slow convergence guarantees for all the parameters, posterior contraction for parameters happens at almost polynomial rates in outlier regions of the parameter space. Our theoretical results provide new insight in understanding the convergence behavior of parameters arising from various settings of hierarchical Bayesian nonparametric models. In addition, we provide an algorithm to compute the metric by leveraging Sinkhorn divergences and validate our findings through a simulation study.

When dealing with electro or magnetoencephalography records, many supervised prediction tasks are solved by working with covariance matrices to summarize the signals. Learning with these matrices requires using Riemanian geometry to account for their structure. In this paper, we propose a new method to deal with distributions of covariance matrices and demonstrate its computational efficiency on M/EEG multivariate time series. More specifically, we define a Sliced-Wasserstein distance between measures of symmetric positive definite matrices that comes with strong theoretical guarantees. Then, we take advantage of its properties and kernel methods to apply this distance to brain-age prediction from MEG data and compare it to state-of-the-art algorithms based on Riemannian geometry. Finally, we show that it is an efficient surrogate to the Wasserstein distance in domain adaptation for Brain Computer Interface applications.

In the past couple of years, various approaches to representing and quantifying different types of predictive uncertainty in machine learning, notably in the setting of classification, have been proposed on the basis of second-order probability distributions, i.e., predictions in the form of distributions on probability distributions. A completely conclusive solution has not yet been found, however, as shown by recent criticisms of commonly used uncertainty measures associated with second-order distributions, identifying undesirable theoretical properties of these measures. In light of these criticisms, we propose a set of formal criteria that meaningful uncertainty measures for predictive uncertainty based on second-order distributions should obey. Moreover, we provide a general framework for developing uncertainty measures to account for these criteria, and offer an instantiation based on the Wasserstein distance, for which we prove that all criteria are satisfied.

We consider the problem of estimating the optimal transport map between two probability distributions, P and Q in mathbb R^d, on the basis of i.i.d. samples. All existing statistical analyses of this problem require the assumption that the transport map is Lipschitz, a strong requirement that, in particular, excludes any examples where the transport map is discontinuous. As a first step towards developing estimation procedures for discontinuous maps, we consider the important special case where the data distribution Q is a discrete measure supported on a finite number of points in mathbb R^d. We study a computationally efficient estimator initially proposed by Pooladian and Niles-Weed (2021), based on entropic optimal transport, and show in the semi-discrete setting that it converges at the minimax-optimal rate n^{-1/2}, independent of dimension. Other standard map estimation techniques both lack finite-sample guarantees in this setting and provably suffer from the curse of dimensionality. We confirm these results in numerical experiments, and provide experiments for other settings, not covered by our theory, which indicate that the entropic estimator is a promising methodology for other discontinuous transport map estimation problems.

Inference-Time Scaling (ITS) improves language models by allocating more computation at generation time. Particle Filtering (PF) has emerged as a strong ITS method for complex mathematical reasoning tasks, but it is vulnerable when guided by process reward models, which often assign overconfident scores early in the reasoning process. This causes PF to suffer from premature exploitation: it myopically commits to locally promising trajectories, prunes potentially correct hypotheses, and converges to suboptimal solutions. This failure mode, known as particle impoverishment, is especially severe under constrained computational budgets. To address this, we analyze the problem and identify two root causes: a lack of diversity in the particle set due to overconfident resampling and consequent inability to assess the potential of a reasoning path. We introduce Entropic Particle Filtering (ePF), an algorithm that integrates two new techniques to solve these issues. The first technique, Entropic Annealing (EA), directly mitigates particle impoverishment by monitoring search diversity via entropy; when diversity drops, it intervenes by dynamically annealing the resampling distribution to preserve exploration. The second, an enhancement called Look-ahead Modulation (LaM), adds a predictive guide to evaluate a state's potential based on its successors. On several challenging math benchmarks, ePF significantly outperforms strong baselines and achieves up to a 50 % relative improvement in task reward. Together, these methods improve PF's resilience by balancing the exploration of diverse solution spaces with the exploitation of high-reward regions, ultimately leading to higher-quality solutions.

In many real-world scenarios, obtaining fully observed samples is prohibitively expensive or even infeasible, while partial and noisy observations are comparatively easy to collect. In this work, we study distribution restoration with abundant noisy samples, assuming the corruption process is available as a black-box generator. We show that this task can be framed as a one-sided entropic optimal transport problem and solved via an EM-like algorithm. We further provide a test criterion to determine whether the true underlying distribution is recoverable under per-sample information loss, and show that in otherwise unrecoverable cases, a small number of clean samples can render the distribution largely recoverable. Building on these insights, we introduce SFBD-OMNI, a bridge model-based framework that maps corrupted sample distributions to the ground-truth distribution. Our method generalizes Stochastic Forward-Backward Deconvolution (SFBD; Lu et al., 2025) to handle arbitrary measurement models beyond Gaussian corruption. Experiments across benchmark datasets and diverse measurement settings demonstrate significant improvements in both qualitative and quantitative performance.

The pervasiveness of proprietary language models has raised critical privacy concerns, necessitating advancements in private inference (PI), where computations are performed directly on encrypted data without revealing users' sensitive information. While PI offers a promising solution, its practical deployment is hindered by substantial communication and latency overheads, primarily stemming from nonlinear operations. To address this, we introduce an information-theoretic framework to characterize the role of nonlinearities in decoder-only language models, laying a principled foundation for optimizing transformer-architectures tailored to the demands of PI. By leveraging Shannon's entropy as a quantitative measure, we uncover the previously unexplored dual significance of nonlinearities: beyond ensuring training stability, they are crucial for maintaining attention head diversity. Specifically, we find that their removal triggers two critical failure modes: {\em entropy collapse} in deeper layers that destabilizes training, and {\em entropic overload} in earlier layers that leads to under-utilization of Multi-Head Attention's (MHA) representational capacity. We propose an entropy-guided attention mechanism paired with a novel entropy regularization technique to mitigate entropic overload. Additionally, we explore PI-friendly alternatives to layer normalization for preventing entropy collapse and stabilizing the training of LLMs with reduced-nonlinearities. Our study bridges the gap between information theory and architectural design, establishing entropy dynamics as a principled guide for developing efficient PI architectures. The code and implementation are available at https://github.com/Nandan91/entropy-guided-attention-llm{entropy-guided-llm}.

Current machine learning systems are brittle in the face of distribution shifts (DS), where the target distribution that the system is tested on differs from the source distribution used to train the system. This problem of robustness to DS has been studied extensively in the field of domain adaptation. For deep neural networks, a popular framework for unsupervised domain adaptation (UDA) is domain matching, in which algorithms try to align the marginal distributions in the feature or output space. The current theoretical understanding of these methods, however, is limited and existing theoretical results are not precise enough to characterize their performance in practice. In this paper, we derive new bounds based on optimal transport that analyze the UDA problem. Our new bounds include a term which we dub as entanglement, consisting of an expectation of Wasserstein distance between conditionals with respect to changing data distributions. Analysis of the entanglement term provides a novel perspective on the unoptimizable aspects of UDA. In various experiments with multiple models across several DS scenarios, we show that this term can be used to explain the varying performance of UDA algorithms.

Mutual information maximization has emerged as a powerful learning objective for unsupervised representation learning obtaining state-of-the-art performance in applications such as object recognition, speech recognition, and reinforcement learning. However, such approaches are fundamentally limited since a tight lower bound of mutual information requires sample size exponential in the mutual information. This limits the applicability of these approaches for prediction tasks with high mutual information, such as in video understanding or reinforcement learning. In these settings, such techniques are prone to overfit, both in theory and in practice, and capture only a few of the relevant factors of variation. This leads to incomplete representations that are not optimal for downstream tasks. In this work, we empirically demonstrate that mutual information-based representation learning approaches do fail to learn complete representations on a number of designed and real-world tasks. To mitigate these problems we introduce the Wasserstein dependency measure, which learns more complete representations by using the Wasserstein distance instead of the KL divergence in the mutual information estimator. We show that a practical approximation to this theoretically motivated solution, constructed using Lipschitz constraint techniques from the GAN literature, achieves substantially improved results on tasks where incomplete representations are a major challenge.

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

We propose to study and promote the robustness of a model as per its performance through the interpolation of training data distributions. Specifically, (1) we augment the data by finding the worst-case Wasserstein barycenter on the geodesic connecting subpopulation distributions of different categories. (2) We regularize the model for smoother performance on the continuous geodesic path connecting subpopulation distributions. (3) Additionally, we provide a theoretical guarantee of robustness improvement and investigate how the geodesic location and the sample size contribute, respectively. Experimental validations of the proposed strategy on four datasets, including CIFAR-100 and ImageNet, establish the efficacy of our method, e.g., our method improves the baselines' certifiable robustness on CIFAR10 up to 7.7%, with 16.8% on empirical robustness on CIFAR-100. Our work provides a new perspective of model robustness through the lens of Wasserstein geodesic-based interpolation with a practical off-the-shelf strategy that can be combined with existing robust training methods.

Optimal transport (OT) theory focuses, among all maps T:R^drightarrow R^d that can morph a probability measure onto another, on those that are the ``thriftiest'', i.e. such that the averaged cost c(x, T(x)) between x and its image T(x) be as small as possible. Many computational approaches have been proposed to estimate such Monge maps when c is the ell_2^2 distance, e.g., using entropic maps [Pooladian'22], or neural networks [Makkuva'20, Korotin'20]. We propose a new model for transport maps, built on a family of translation invariant costs c(x, y):=h(x-y), where h:=1{2}|cdot|_2^2+tau and tau is a regularizer. We propose a generalization of the entropic map suitable for h, and highlight a surprising link tying it with the Bregman centroids of the divergence D_h generated by h, and the proximal operator of tau. We show that choosing a sparsity-inducing norm for tau results in maps that apply Occam's razor to transport, in the sense that the displacement vectors Delta(x):= T(x)-x they induce are sparse, with a sparsity pattern that varies depending on x. We showcase the ability of our method to estimate meaningful OT maps for high-dimensional single-cell transcription data, in the 34000-d space of gene counts for cells, without using dimensionality reduction, thus retaining the ability to interpret all displacements at the gene level.

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

We consider the block coordinate descent methods of Gauss-Seidel type with proximal regularization (BCD-PR), which is a classical method of minimizing general nonconvex objectives under constraints that has a wide range of practical applications. We theoretically establish the worst-case complexity bound for this algorithm. Namely, we show that for general nonconvex smooth objectives with block-wise constraints, the classical BCD-PR algorithm converges to an epsilon-stationary point within O(1/epsilon) iterations. Under a mild condition, this result still holds even if the algorithm is executed inexactly in each step. As an application, we propose a provable and efficient algorithm for `Wasserstein CP-dictionary learning', which seeks a set of elementary probability distributions that can well-approximate a given set of d-dimensional joint probability distributions. Our algorithm is a version of BCD-PR that operates in the dual space, where the primal problem is regularized both entropically and proximally.

Monte Carlo (MC) integration has been employed as the standard approximation method for the Sliced Wasserstein (SW) distance, whose analytical expression involves an intractable expectation. However, MC integration is not optimal in terms of absolute approximation error. To provide a better class of empirical SW, we propose quasi-sliced Wasserstein (QSW) approximations that rely on Quasi-Monte Carlo (QMC) methods. For a comprehensive investigation of QMC for SW, we focus on the 3D setting, specifically computing the SW between probability measures in three dimensions. In greater detail, we empirically evaluate various methods to construct QMC point sets on the 3D unit-hypersphere, including the Gaussian-based and equal area mappings, generalized spiral points, and optimizing discrepancy energies. Furthermore, to obtain an unbiased estimator for stochastic optimization, we extend QSW to Randomized Quasi-Sliced Wasserstein (RQSW) by introducing randomness in the discussed point sets. Theoretically, we prove the asymptotic convergence of QSW and the unbiasedness of RQSW. Finally, we conduct experiments on various 3D tasks, such as point-cloud comparison, point-cloud interpolation, image style transfer, and training deep point-cloud autoencoders, to demonstrate the favorable performance of the proposed QSW and RQSW variants.

Variational Autoencoders (VAEs) have gained significant popularity among researchers as a powerful tool for understanding unknown distributions based on limited samples. This popularity stems partly from their impressive performance and partly from their ability to provide meaningful feature representations in the latent space. Wasserstein Autoencoders (WAEs), a variant of VAEs, aim to not only improve model efficiency but also interpretability. However, there has been limited focus on analyzing their statistical guarantees. The matter is further complicated by the fact that the data distributions to which WAEs are applied - such as natural images - are often presumed to possess an underlying low-dimensional structure within a high-dimensional feature space, which current theory does not adequately account for, rendering known bounds inefficient. To bridge the gap between the theory and practice of WAEs, in this paper, we show that WAEs can learn the data distributions when the network architectures are properly chosen. We show that the convergence rates of the expected excess risk in the number of samples for WAEs are independent of the high feature dimension, instead relying only on the intrinsic dimension of the data distribution.

Variational Autoencoders (VAEs) have been a pioneering force in the realm of deep generative models. Amongst its legions of progenies, Wasserstein Autoencoders (WAEs) stand out in particular due to the dual offering of heightened generative quality and a strong theoretical backbone. WAEs consist of an encoding and a decoding network forming a bottleneck with the prime objective of generating new samples resembling the ones it was catered to. In the process, they aim to achieve a target latent representation of the encoded data. Our work is an attempt to offer a theoretical understanding of the machinery behind WAEs. From a statistical viewpoint, we pose the problem as concurrent density estimation tasks based on neural network-induced transformations. This allows us to establish deterministic upper bounds on the realized errors WAEs commit. We also analyze the propagation of these stochastic errors in the presence of adversaries. As a result, both the large sample properties of the reconstructed distribution and the resilience of WAE models are explored.

Many machine learning applications require operating on a spatially distributed dataset. Despite technological advances, privacy considerations and communication constraints may prevent gathering the entire dataset in a central unit. In this paper, we propose a distributed sampling scheme based on the alternating direction method of multipliers, which is commonly used in the optimization literature due to its fast convergence. In contrast to distributed optimization, distributed sampling allows for uncertainty quantification in Bayesian inference tasks. We provide both theoretical guarantees of our algorithm's convergence and experimental evidence of its superiority to the state-of-the-art. For our theoretical results, we use convex optimization tools to establish a fundamental inequality on the generated local sample iterates. This inequality enables us to show convergence of the distribution associated with these iterates to the underlying target distribution in Wasserstein distance. In simulation, we deploy our algorithm on linear and logistic regression tasks and illustrate its fast convergence compared to existing gradient-based methods.

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

We extend PAC-Bayesian theory to generative models and develop generalization bounds for models based on the Wasserstein distance and the total variation distance. Our first result on the Wasserstein distance assumes the instance space is bounded, while our second result takes advantage of dimensionality reduction. Our results naturally apply to Wasserstein GANs and Energy-Based GANs, and our bounds provide new training objectives for these two. Although our work is mainly theoretical, we perform numerical experiments showing non-vacuous generalization bounds for Wasserstein GANs on synthetic datasets.

In this paper we study generative modeling via autoencoders while using the elegant geometric properties of the optimal transport (OT) problem and the Wasserstein distances. We introduce Sliced-Wasserstein Autoencoders (SWAE), which are generative models that enable one to shape the distribution of the latent space into any samplable probability distribution without the need for training an adversarial network or defining a closed-form for the distribution. In short, we regularize the autoencoder loss with the sliced-Wasserstein distance between the distribution of the encoded training samples and a predefined samplable distribution. We show that the proposed formulation has an efficient numerical solution that provides similar capabilities to Wasserstein Autoencoders (WAE) and Variational Autoencoders (VAE), while benefiting from an embarrassingly simple implementation.

We revisit the problem of sampling from a target distribution that has a smooth strongly log-concave density everywhere in mathbb R^p. In this context, if no additional density information is available, the randomized midpoint discretization for the kinetic Langevin diffusion is known to be the most scalable method in high dimensions with large condition numbers. Our main result is a nonasymptotic and easy to compute upper bound on the Wasserstein-2 error of this method. To provide a more thorough explanation of our method for establishing the computable upper bound, we conduct an analysis of the midpoint discretization for the vanilla Langevin process. This analysis helps to clarify the underlying principles and provides valuable insights that we use to establish an improved upper bound for the kinetic Langevin process with the midpoint discretization. Furthermore, by applying these techniques we establish new guarantees for the kinetic Langevin process with Euler discretization, which have a better dependence on the condition number than existing upper bounds.

This paper studies a machine learning regression problem as a multivariate approximation problem using the framework of the theory of random functions. An ab initio derivation of a regression method is proposed, starting from postulates of indifference. It is shown that if a probability measure on an infinite-dimensional function space possesses natural symmetries (invariance under translation, rotation, scaling, and Gaussianity), then the entire solution scheme, including the kernel form, the type of regularization, and the noise parameterization, follows analytically from these postulates. The resulting kernel coincides with a generalized polyharmonic spline; however, unlike existing approaches, it is not chosen empirically but arises as a consequence of the indifference principle. This result provides a theoretical foundation for a broad class of smoothing and interpolation methods, demonstrating their optimality in the absence of a priori information.

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.

Conditional flow matching (CFM) has emerged as a powerful framework for training continuous normalizing flows due to its computational efficiency and effectiveness. However, standard CFM often produces paths that deviate significantly from straight-line interpolations between prior and target distributions, making generation slower and less accurate due to the need for fine discretization at inference. Recent methods enhance CFM performance by inducing shorter and straighter trajectories but typically rely on computationally expensive mini-batch optimal transport (OT). Drawing insights from entropic optimal transport (EOT), we propose Weighted Conditional Flow Matching (W-CFM), a novel approach that modifies the classical CFM loss by weighting each training pair (x, y) with a Gibbs kernel. We show that this weighting recovers the entropic OT coupling up to some bias in the marginals, and we provide the conditions under which the marginals remain nearly unchanged. Moreover, we establish an equivalence between W-CFM and the minibatch OT method in the large-batch limit, showing how our method overcomes computational and performance bottlenecks linked to batch size. Empirically, we test our method on unconditional generation on various synthetic and real datasets, confirming that W-CFM achieves comparable or superior sample quality, fidelity, and diversity to other alternative baselines while maintaining the computational efficiency of vanilla CFM.

We introduce a theoretical framework for sampling from unnormalized densities based on a smoothing scheme that uses an isotropic Gaussian kernel with a single fixed noise scale. We prove one can decompose sampling from a density (minimal assumptions made on the density) into a sequence of sampling from log-concave conditional densities via accumulation of noisy measurements with equal noise levels. Our construction is unique in that it keeps track of a history of samples, making it non-Markovian as a whole, but it is lightweight algorithmically as the history only shows up in the form of a running empirical mean of samples. Our sampling algorithm generalizes walk-jump sampling (Saremi & Hyv\"arinen, 2019). The "walk" phase becomes a (non-Markovian) chain of (log-concave) Markov chains. The "jump" from the accumulated measurements is obtained by empirical Bayes. We study our sampling algorithm quantitatively using the 2-Wasserstein metric and compare it with various Langevin MCMC algorithms. We also report a remarkable capacity of our algorithm to "tunnel" between modes of a distribution.

Max sliced Wasserstein (Max-SW) distance has been widely known as a solution for less discriminative projections of sliced Wasserstein (SW) distance. In applications that have various independent pairs of probability measures, amortized projection optimization is utilized to predict the ``max" projecting directions given two input measures instead of using projected gradient ascent multiple times. Despite being efficient, Max-SW and its amortized version cannot guarantee metricity property due to the sub-optimality of the projected gradient ascent and the amortization gap. Therefore, we propose to replace Max-SW with distributional sliced Wasserstein distance with von Mises-Fisher (vMF) projecting distribution (v-DSW). Since v-DSW is a metric with any non-degenerate vMF distribution, its amortized version can guarantee the metricity when performing amortization. Furthermore, current amortized models are not permutation invariant and symmetric. To address the issue, we design amortized models based on self-attention architecture. In particular, we adopt efficient self-attention architectures to make the computation linear in the number of supports. With the two improvements, we derive self-attention amortized distributional projection optimization and show its appealing performance in point-cloud reconstruction and its downstream applications.

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.

Mesh deformation plays a pivotal role in many 3D vision tasks including dynamic simulations, rendering, and reconstruction. However, defining an efficient discrepancy between predicted and target meshes remains an open problem. A prevalent approach in current deep learning is the set-based approach which measures the discrepancy between two surfaces by comparing two randomly sampled point-clouds from the two meshes with Chamfer pseudo-distance. Nevertheless, the set-based approach still has limitations such as lacking a theoretical guarantee for choosing the number of points in sampled point-clouds, and the pseudo-metricity and the quadratic complexity of the Chamfer divergence. To address these issues, we propose a novel metric for learning mesh deformation. The metric is defined by sliced Wasserstein distance on meshes represented as probability measures that generalize the set-based approach. By leveraging probability measure space, we gain flexibility in encoding meshes using diverse forms of probability measures, such as continuous, empirical, and discrete measures via varifold representation. After having encoded probability measures, we can compare meshes by using the sliced Wasserstein distance which is an effective optimal transport distance with linear computational complexity and can provide a fast statistical rate for approximating the surface of meshes. To the end, we employ a neural ordinary differential equation (ODE) to deform the input surface into the target shape by modeling the trajectories of the points on the surface. Our experiments on cortical surface reconstruction demonstrate that our approach surpasses other competing methods in multiple datasets and metrics.

We propose a novel Bayesian inference framework for distributed differentially private linear regression. We consider a distributed setting where multiple parties hold parts of the data and share certain summary statistics of their portions in privacy-preserving noise. We develop a novel generative statistical model for privately shared statistics, which exploits a useful distributional relation between the summary statistics of linear regression. Bayesian estimation of the regression coefficients is conducted mainly using Markov chain Monte Carlo algorithms, while we also provide a fast version to perform Bayesian estimation in one iteration. The proposed methods have computational advantages over their competitors. We provide numerical results on both real and simulated data, which demonstrate that the proposed algorithms provide well-rounded estimation and prediction.

This article considers the popular MCMC method of unadjusted Langevin Monte Carlo (LMC) and provides a non-asymptotic analysis of its sampling error in 2-Wasserstein distance. The proof is based on a refinement of mean-square analysis in Li et al. (2019), and this refined framework automates the analysis of a large class of sampling algorithms based on discretizations of contractive SDEs. Using this framework, we establish an O(d/epsilon) mixing time bound for LMC, without warm start, under the common log-smooth and log-strongly-convex conditions, plus a growth condition on the 3rd-order derivative of the potential of target measures. This bound improves the best previously known O(d/epsilon) result and is optimal (in terms of order) in both dimension d and accuracy tolerance epsilon for target measures satisfying the aforementioned assumptions. Our theoretical analysis is further validated by numerical experiments.

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.

We study the problem of estimating the distribution of the return of a policy using an offline dataset that is not generated from the policy, i.e., distributional offline policy evaluation (OPE). We propose an algorithm called Fitted Likelihood Estimation (FLE), which conducts a sequence of Maximum Likelihood Estimation (MLE) and has the flexibility of integrating any state-of-the-art probabilistic generative models as long as it can be trained via MLE. FLE can be used for both finite-horizon and infinite-horizon discounted settings where rewards can be multi-dimensional vectors. Our theoretical results show that for both finite-horizon and infinite-horizon discounted settings, FLE can learn distributions that are close to the ground truth under total variation distance and Wasserstein distance, respectively. Our theoretical results hold under the conditions that the offline data covers the test policy's traces and that the supervised learning MLE procedures succeed. Experimentally, we demonstrate the performance of FLE with two generative models, Gaussian mixture models and diffusion models. For the multi-dimensional reward setting, FLE with diffusion models is capable of estimating the complicated distribution of the return of a test policy.

The assessment of safety performance plays a pivotal role in the development and deployment of connected and automated vehicles (CAVs). A common approach involves designing testing scenarios based on prior knowledge of CAVs (e.g., surrogate models), conducting tests in these scenarios, and subsequently evaluating CAVs' safety performances. However, substantial differences between CAVs and the prior knowledge can significantly diminish the evaluation efficiency. In response to this issue, existing studies predominantly concentrate on the adaptive design of testing scenarios during the CAV testing process. Yet, these methods have limitations in their applicability to high-dimensional scenarios. To overcome this challenge, we develop an adaptive testing environment that bolsters evaluation robustness by incorporating multiple surrogate models and optimizing the combination coefficients of these surrogate models to enhance evaluation efficiency. We formulate the optimization problem as a regression task utilizing quadratic programming. To efficiently obtain the regression target via reinforcement learning, we propose the dense reinforcement learning method and devise a new adaptive policy with high sample efficiency. Essentially, our approach centers on learning the values of critical scenes displaying substantial surrogate-to-real gaps. The effectiveness of our method is validated in high-dimensional overtaking scenarios, demonstrating that our approach achieves notable evaluation efficiency.

We introduce a differentiable estimator of range-partition entropy, a recent concept from computational geometry that enables algorithms to adapt to the "sortedness" of their input. While range-partition entropy provides strong guarantees in algorithm design, it has not yet been made accessible to deep learning. In this work, we (i) propose the first differentiable approximation of range-partition entropy, enabling its use as a trainable loss or regularizer; (ii) design EntropyNet, a neural module that restructures data into low-entropy forms to accelerate downstream instance-optimal algorithms; and (iii) extend this principle beyond geometry by applying entropy regularization directly to Transformer attention. Across tasks, we demonstrate that differentiable entropy improves efficiency without degrading correctness: in geometry, our method achieves up to 4.1times runtime speedups with negligible error (<0.2%); in deep learning, it induces structured attention patterns that yield 6% higher accuracy at 80% sparsity compared to L1 baselines. Our theoretical analysis provides approximation bounds for the estimator, and extensive ablations validate design choices. These results suggest that entropy-bounded computation is not only theoretically elegant but also a practical mechanism for adaptive learning, efficiency, and structured representation.

We introduce a principled way of computing the Wasserstein distance between two distributions in a federated manner. Namely, we show how to estimate the Wasserstein distance between two samples stored and kept on different devices/clients whilst a central entity/server orchestrates the computations (again, without having access to the samples). To achieve this feat, we take advantage of the geometric properties of the Wasserstein distance -- in particular, the triangle inequality -- and that of the associated {\em geodesics}: our algorithm, FedWad (for Federated Wasserstein Distance), iteratively approximates the Wasserstein distance by manipulating and exchanging distributions from the space of geodesics in lieu of the input samples. In addition to establishing the convergence properties of FedWad, we provide empirical results on federated coresets and federate optimal transport dataset distance, that we respectively exploit for building a novel federated model and for boosting performance of popular federated learning algorithms.

Mirror descent value iteration (MDVI), an abstraction of Kullback-Leibler (KL) and entropy-regularized reinforcement learning (RL), has served as the basis for recent high-performing practical RL algorithms. However, despite the use of function approximation in practice, the theoretical understanding of MDVI has been limited to tabular Markov decision processes (MDPs). We study MDVI with linear function approximation through its sample complexity required to identify an varepsilon-optimal policy with probability 1-delta under the settings of an infinite-horizon linear MDP, generative model, and G-optimal design. We demonstrate that least-squares regression weighted by the variance of an estimated optimal value function of the next state is crucial to achieving minimax optimality. Based on this observation, we present Variance-Weighted Least-Squares MDVI (VWLS-MDVI), the first theoretical algorithm that achieves nearly minimax optimal sample complexity for infinite-horizon linear MDPs. Furthermore, we propose a practical VWLS algorithm for value-based deep RL, Deep Variance Weighting (DVW). Our experiments demonstrate that DVW improves the performance of popular value-based deep RL algorithms on a set of MinAtar benchmarks.

While efficient distribution learning is no doubt behind the groundbreaking success of diffusion modeling, its theoretical guarantees are quite limited. In this paper, we provide the first rigorous analysis on approximation and generalization abilities of diffusion modeling for well-known function spaces. The highlight of this paper is that when the true density function belongs to the Besov space and the empirical score matching loss is properly minimized, the generated data distribution achieves the nearly minimax optimal estimation rates in the total variation distance and in the Wasserstein distance of order one. Furthermore, we extend our theory to demonstrate how diffusion models adapt to low-dimensional data distributions. We expect these results advance theoretical understandings of diffusion modeling and its ability to generate verisimilar outputs.

Due to the rise of privacy concerns, in many practical applications the training data is aggregated before being shared with the learner, in order to protect privacy of users' sensitive responses. In an aggregate learning framework, the dataset is grouped into bags of samples, where each bag is available only with an aggregate response, providing a summary of individuals' responses in that bag. In this paper, we study two natural loss functions for learning from aggregate responses: bag-level loss and the instance-level loss. In the former, the model is learnt by minimizing a loss between aggregate responses and aggregate model predictions, while in the latter the model aims to fit individual predictions to the aggregate responses. In this work, we show that the instance-level loss can be perceived as a regularized form of the bag-level loss. This observation lets us compare the two approaches with respect to bias and variance of the resulting estimators, and introduce a novel interpolating estimator which combines the two approaches. For linear regression tasks, we provide a precise characterization of the risk of the interpolating estimator in an asymptotic regime where the size of the training set grows in proportion to the features dimension. Our analysis allows us to theoretically understand the effect of different factors, such as bag size on the model prediction risk. In addition, we propose a mechanism for differentially private learning from aggregate responses and derive the optimal bag size in terms of prediction risk-privacy trade-off. We also carry out thorough experiments to corroborate our theory and show the efficacy of the interpolating estimator.

We provide a theoretical framework for Reinforcement Learning with Human Feedback (RLHF). Our analysis shows that when the true reward function is linear, the widely used maximum likelihood estimator (MLE) converges under both the Bradley-Terry-Luce (BTL) model and the Plackett-Luce (PL) model. However, we show that when training a policy based on the learned reward model, MLE fails while a pessimistic MLE provides policies with improved performance under certain coverage assumptions. Additionally, we demonstrate that under the PL model, the true MLE and an alternative MLE that splits the K-wise comparison into pairwise comparisons both converge. Moreover, the true MLE is asymptotically more efficient. Our results validate the empirical success of existing RLHF algorithms in InstructGPT and provide new insights for algorithm design. Furthermore, our results unify the problem of RLHF and max-entropy Inverse Reinforcement Learning (IRL), and provide the first sample complexity bound for max-entropy IRL.

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 sampling of probability distributions specified up to a normalization constant is an important problem in both machine learning and statistical mechanics. While classical stochastic sampling methods such as Markov Chain Monte Carlo (MCMC) or Langevin Dynamics (LD) can suffer from slow mixing times there is a growing interest in using normalizing flows in order to learn the transformation of a simple prior distribution to the given target distribution. Here we propose a generalized and combined approach to sample target densities: Stochastic Normalizing Flows (SNF) -- an arbitrary sequence of deterministic invertible functions and stochastic sampling blocks. We show that stochasticity overcomes expressivity limitations of normalizing flows resulting from the invertibility constraint, whereas trainable transformations between sampling steps improve efficiency of pure MCMC/LD along the flow. By invoking ideas from non-equilibrium statistical mechanics we derive an efficient training procedure by which both the sampler's and the flow's parameters can be optimized end-to-end, and by which we can compute exact importance weights without having to marginalize out the randomness of the stochastic blocks. We illustrate the representational power, sampling efficiency and asymptotic correctness of SNFs on several benchmarks including applications to sampling molecular systems in equilibrium.

Covariance matrices have proven highly effective across many scientific fields. Since these matrices lie within the Symmetric Positive Definite (SPD) manifold - a Riemannian space with intrinsic non-Euclidean geometry, the primary challenge in representation learning is to respect this underlying geometric structure. Drawing inspiration from the success of Euclidean deep learning, researchers have developed neural networks on the SPD manifolds for more faithful covariance embedding learning. A notable advancement in this area is the implementation of Riemannian batch normalization (RBN), which has been shown to improve the performance of SPD network models. Nonetheless, the Riemannian metric beneath the existing RBN might fail to effectively deal with the ill-conditioned SPD matrices (ICSM), undermining the effectiveness of RBN. In contrast, the Bures-Wasserstein metric (BWM) demonstrates superior performance for ill-conditioning. In addition, the recently introduced Generalized BWM (GBWM) parameterizes the vanilla BWM via an SPD matrix, allowing for a more nuanced representation of vibrant geometries of the SPD manifold. Therefore, we propose a novel RBN algorithm based on the GBW geometry, incorporating a learnable metric parameter. Moreover, the deformation of GBWM by matrix power is also introduced to further enhance the representational capacity of GBWM-based RBN. Experimental results on different datasets validate the effectiveness of our proposed method.

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.

We propose two approaches to extend the notion of knowledge distillation to Gaussian Process Regression (GPR) and Gaussian Process Classification (GPC); data-centric and distribution-centric. The data-centric approach resembles most current distillation techniques for machine learning, and refits a model on deterministic predictions from the teacher, while the distribution-centric approach, re-uses the full probabilistic posterior for the next iteration. By analyzing the properties of these approaches, we show that the data-centric approach for GPR closely relates to known results for self-distillation of kernel ridge regression and that the distribution-centric approach for GPR corresponds to ordinary GPR with a very particular choice of hyperparameters. Furthermore, we demonstrate that the distribution-centric approach for GPC approximately corresponds to data duplication and a particular scaling of the covariance and that the data-centric approach for GPC requires redefining the model from a Binomial likelihood to a continuous Bernoulli likelihood to be well-specified. To the best of our knowledge, our proposed approaches are the first to formulate knowledge distillation specifically for Gaussian Process models.

We develop a novel method for carrying out model selection for Bayesian autoencoders (BAEs) by means of prior hyper-parameter optimization. Inspired by the common practice of type-II maximum likelihood optimization and its equivalence to Kullback-Leibler divergence minimization, we propose to optimize the distributional sliced-Wasserstein distance (DSWD) between the output of the autoencoder and the empirical data distribution. The advantages of this formulation are that we can estimate the DSWD based on samples and handle high-dimensional problems. We carry out posterior estimation of the BAE parameters via stochastic gradient Hamiltonian Monte Carlo and turn our BAE into a generative model by fitting a flexible Dirichlet mixture model in the latent space. Consequently, we obtain a powerful alternative to variational autoencoders, which are the preferred choice in modern applications of autoencoders for representation learning with uncertainty. We evaluate our approach qualitatively and quantitatively using a vast experimental campaign on a number of unsupervised learning tasks and show that, in small-data regimes where priors matter, our approach provides state-of-the-art results, outperforming multiple competitive baselines.

Understanding the risks posed by extreme rainfall events requires analysis of precipitation fields with high resolution (to assess localized hazards) and extensive historical coverage (to capture sufficient examples of rare occurrences). Radar and mesonet networks provide precipitation fields at 1 km resolution but with limited historical and geographical coverage, while gauge-based records and reanalysis products cover decades of time on a global scale, but only at 30-50 km resolution. To help provide high-resolution precipitation estimates over long time scales, this study presents Wasserstein Regularized Diffusion (WassDiff), a diffusion framework to downscale (super-resolve) precipitation fields from low-resolution gauge and reanalysis products. Crucially, unlike related deep generative models, WassDiff integrates a Wasserstein distribution-matching regularizer to the denoising process to reduce empirical biases at extreme intensities. Comprehensive evaluations demonstrate that WassDiff quantitatively outperforms existing state-of-the-art generative downscaling methods at recovering extreme weather phenomena such as tropical storms and cold fronts. Case studies further qualitatively demonstrate WassDiff's ability to reproduce realistic fine-scale weather structures and accurate peak intensities. By unlocking decades of high-resolution rainfall information from globally available coarse records, WassDiff offers a practical pathway toward more accurate flood-risk assessments and climate-adaptation planning.

The presence of distribution shifts poses a significant challenge for deploying modern machine learning models in real-world applications. This work focuses on the target shift problem in a regression setting (Zhang et al., 2013; Nguyen et al., 2016). More specifically, the target variable y (also known as the response variable), which is continuous, has different marginal distributions in the training source and testing domain, while the conditional distribution of features x given y remains the same. While most literature focuses on classification tasks with finite target space, the regression problem has an infinite dimensional target space, which makes many of the existing methods inapplicable. In this work, we show that the continuous target shift problem can be addressed by estimating the importance weight function from an ill-posed integral equation. We propose a nonparametric regularized approach named ReTaSA to solve the ill-posed integral equation and provide theoretical justification for the estimated importance weight function. The effectiveness of the proposed method has been demonstrated with extensive numerical studies on synthetic and real-world datasets.

Robust Markov Decision Processes (MDPs) and risk-sensitive MDPs are both powerful tools for making decisions in the presence of uncertainties. Previous efforts have aimed to establish their connections, revealing equivalences in specific formulations. This paper introduces a new formulation for risk-sensitive MDPs, which assesses risk in a slightly different manner compared to the classical Markov risk measure (Ruszczy\'nski 2010), and establishes its equivalence with a class of regularized robust MDP (RMDP) problems, including the standard RMDP as a special case. Leveraging this equivalence, we further derive the policy gradient theorem for both problems, proving gradient domination and global convergence of the exact policy gradient method under the tabular setting with direct parameterization. This forms a sharp contrast to the Markov risk measure, known to be potentially non-gradient-dominant (Huang et al. 2021). We also propose a sample-based offline learning algorithm, namely the robust fitted-Z iteration (RFZI), for a specific regularized RMDP problem with a KL-divergence regularization term (or equivalently the risk-sensitive MDP with an entropy risk measure). We showcase its streamlined design and less stringent assumptions due to the equivalence and analyze its sample complexity.

Score-based diffusion models have emerged as one of the most promising frameworks for deep generative modelling, due to their state-of-the art performance in many generation tasks while relying on mathematical foundations such as stochastic differential equations (SDEs) and ordinary differential equations (ODEs). Empirically, it has been reported that ODE based samples are inferior to SDE based samples. In this paper we rigorously describe the range of dynamics and approximations that arise when training score-based diffusion models, including the true SDE dynamics, the neural approximations, the various approximate particle dynamics that result, as well as their associated Fokker--Planck equations and the neural network approximations of these Fokker--Planck equations. We systematically analyse the difference between the ODE and SDE dynamics of score-based diffusion models, and link it to an associated Fokker--Planck equation. We derive a theoretical upper bound on the Wasserstein 2-distance between the ODE- and SDE-induced distributions in terms of a Fokker--Planck residual. We also show numerically that conventional score-based diffusion models can exhibit significant differences between ODE- and SDE-induced distributions which we demonstrate using explicit comparisons. Moreover, we show numerically that reducing the Fokker--Planck residual by adding it as an additional regularisation term leads to closing the gap between ODE- and SDE-induced distributions. Our experiments suggest that this regularisation can improve the distribution generated by the ODE, however that this can come at the cost of degraded SDE sample quality.

Collections of probability distributions arise in a variety of applications ranging from user activity pattern analysis to brain connectomics. In practice these distributions can be defined over diverse domain types including finite intervals, circles, cylinders, spheres, other manifolds, and graphs. This paper introduces an approach for detecting differences between two collections of distributions over such general domains. To this end, we propose the intrinsic slicing construction that yields a novel class of Wasserstein distances on manifolds and graphs. These distances are Hilbert embeddable, allowing us to reduce the distribution collection comparison problem to a more familiar mean testing problem in a Hilbert space. We provide two testing procedures one based on resampling and another on combining p-values from coordinate-wise tests. Our experiments in various synthetic and real data settings show that the resulting tests are powerful and the p-values are well-calibrated.

Large language models perform near-Bayesian inference yet violate permutation invariance on exchangeable data. We resolve this by showing transformers minimize expected conditional description length (cross-entropy) over orderings, E_pi[ell(Y mid Gamma_pi(X))], which admits a Kolmogorov-complexity interpretation up to additive constants, rather than the permutation-invariant description length ell(Y mid X). This makes them Bayesian in expectation, not in realization. We derive (i) a Quantified Martingale Violation bound showing order-induced deviations scale as O(log n) with constants; (ii) the Expectation-level Decompression Law linking information budgets to reliability for Bernoulli predicates; and (iii) deployable planners (B2T/RoH/ISR) for answer/abstain decisions. Empirically, permutation dispersion follows a+bln n (Qwen2-7B b approx 0.377, Llama-3.1-8B b approx 0.147); permutation mixtures improve ground-truth likelihood/accuracy; and randomized dose-response shows hallucinations drop by sim 0.13 per additional nat. A pre-specified audit with a fixed ISR=1.0 achieves near-0\% hallucinations via calibrated refusal at 24\% abstention. The framework turns hallucinations into predictable compression failures and enables principled information budgeting.

Neural multivariate regression underpins a wide range of domains such as control, robotics, and finance, yet the geometry of its learned representations remains poorly characterized. While neural collapse has been shown to benefit generalization in classification, we find that analogous collapse in regression consistently degrades performance. To explain this contrast, we analyze models through the lens of intrinsic dimension. Across control tasks and synthetic datasets, we estimate the intrinsic dimension of last-layer features (ID_H) and compare it with that of the regression targets (ID_Y). Collapsed models exhibit ID_H < ID_Y, leading to over-compression and poor generalization, whereas non-collapsed models typically maintain ID_H > ID_Y. For the non-collapsed models, performance with respect to ID_H depends on the data quantity and noise levels. From these observations, we identify two regimes (over-compressed and under-compressed) that determine when expanding or reducing feature dimensionality improves performance. Our results provide new geometric insights into neural regression and suggest practical strategies for enhancing generalization.

Masked Diffusion Models (MDMs) offer flexible, non-autoregressive generation, but this freedom introduces a challenge: final output quality is highly sensitive to the decoding order. We are the first to formalize this issue, attributing the variability in output quality to the cumulative predictive uncertainty along a generative path. To quantify this uncertainty, we introduce Denoising Entropy, a computable metric that serves as an internal signal for evaluating generative process. Leveraging this metric, we propose two algorithms designed to optimize the decoding path: a post-hoc selection method and a real-time guidance strategy. Experiments demonstrate that our entropy-guided methods significantly improve generation quality, consistently boosting accuracy on challenging reasoning, planning, and code benchmarks. Our work establishes Denoising Entropy as a principled tool for understanding and controlling generation, effectively turning the uncertainty in MDMs from a liability into a key advantage for discovering high-quality solutions.

We propose a fully data-driven approach to designing mutual information (MI) estimators. Since any MI estimator is a function of the observed sample from two random variables, we parameterize this function with a neural network (MIST) and train it end-to-end to predict MI values. Training is performed on a large meta-dataset of 625,000 synthetic joint distributions with known ground-truth MI. To handle variable sample sizes and dimensions, we employ a two-dimensional attention scheme ensuring permutation invariance across input samples. To quantify uncertainty, we optimize a quantile regression loss, enabling the estimator to approximate the sampling distribution of MI rather than return a single point estimate. This research program departs from prior work by taking a fully empirical route, trading universal theoretical guarantees for flexibility and efficiency. Empirically, the learned estimators largely outperform classical baselines across sample sizes and dimensions, including on joint distributions unseen during training. The resulting quantile-based intervals are well-calibrated and more reliable than bootstrap-based confidence intervals, while inference is orders of magnitude faster than existing neural baselines. Beyond immediate empirical gains, this framework yields trainable, fully differentiable estimators that can be embedded into larger learning pipelines. Moreover, exploiting MI's invariance to invertible transformations, meta-datasets can be adapted to arbitrary data modalities via normalizing flows, enabling flexible training for diverse target meta-distributions.

For RL algorithms, appropriate entropy control is crucial to their effectiveness. To control the policy entropy, a commonly used method is entropy regularization, which is adopted in various popular RL algorithms including PPO, SAC and A3C. Although entropy regularization proves effective in robotic and games RL conventionally, studies found that it gives weak to no gains in LLM-RL training. In this work, we study the issues of entropy bonus in LLM-RL setting. Specifically, we first argue that the conventional entropy regularization suffers from the LLM's extremely large response space and the sparsity of the optimal outputs. As a remedy, we propose AEnt, an entropy control method that utilizes a new clamped entropy bonus with an automatically adjusted coefficient. The clamped entropy is evaluated with the re-normalized policy defined on certain smaller token space, which encourages exploration within a more compact response set. In addition, the algorithm automatically adjusts entropy coefficient according to the clamped entropy value, effectively controlling the entropy-induced bias while leveraging the entropy's benefits. AEnt is tested in math-reasoning tasks under different base models and datasets, and it is observed that AEnt outperforms the baselines consistently across multiple benchmarks.

Wild Test-Time Adaptation (WTTA) is proposed to adapt a source model to unseen domains under extreme data scarcity and multiple shifts. Previous approaches mainly focused on sample selection strategies, while overlooking the fundamental problem on underlying optimization. Initially, we critically analyze the widely-adopted entropy minimization framework in WTTA and uncover its significant limitations in noisy optimization dynamics that substantially hinder adaptation efficiency. Through our analysis, we identify region confidence as a superior alternative to traditional entropy, however, its direct optimization remains computationally prohibitive for real-time applications. In this paper, we introduce a novel region-integrated method ReCAP that bypasses the lengthy process. Specifically, we propose a probabilistic region modeling scheme that flexibly captures semantic changes in embedding space. Subsequently, we develop a finite-to-infinite asymptotic approximation that transforms the intractable region confidence into a tractable and upper-bounded proxy. These innovations significantly unlock the overlooked potential dynamics in local region in a concise solution. Our extensive experiments demonstrate the consistent superiority of ReCAP over existing methods across various datasets and wild scenarios.

Given a matrix Ain R^{ntimes d} and a vector bin R^n, we consider the regression problem with ell_infty guarantees: finding a vector x'in R^d such that |x'-x^*|_infty leq epsilon{d}cdot |Ax^*-b|_2cdot |A^dagger| where x^*=argmin_{xin R^d}|Ax-b|_2. One popular approach for solving such ell_2 regression problem is via sketching: picking a structured random matrix Sin R^{mtimes n} with mll n and SA can be quickly computed, solve the ``sketched'' regression problem argmin_{xin R^d} |SAx-Sb|_2. In this paper, we show that in order to obtain such ell_infty guarantee for ell_2 regression, one has to use sketching matrices that are dense. To the best of our knowledge, this is the first user case in which dense sketching matrices are necessary. On the algorithmic side, we prove that there exists a distribution of dense sketching matrices with m=epsilon^{-2}dlog^3(n/delta) such that solving the sketched regression problem gives the ell_infty guarantee, with probability at least 1-delta. Moreover, the matrix SA can be computed in time O(ndlog n). Our row count is nearly-optimal up to logarithmic factors, and significantly improves the result in [Price, Song and Woodruff, ICALP'17], in which a super-linear in d rows, m=Omega(epsilon^{-2}d^{1+gamma}) for gamma=Theta(frac{loglog n{log d}}) is required. We also develop a novel analytical framework for ell_infty guarantee regression that utilizes the Oblivious Coordinate-wise Embedding (OCE) property introduced in [Song and Yu, ICML'21]. Our analysis is arguably much simpler and more general than [Price, Song and Woodruff, ICALP'17], and it extends to dense sketches for tensor product of vectors.

This paper proposes a new optimization algorithm called Entropy-SGD for training deep neural networks that is motivated by the local geometry of the energy landscape. Local extrema with low generalization error have a large proportion of almost-zero eigenvalues in the Hessian with very few positive or negative eigenvalues. We leverage upon this observation to construct a local-entropy-based objective function that favors well-generalizable solutions lying in large flat regions of the energy landscape, while avoiding poorly-generalizable solutions located in the sharp valleys. Conceptually, our algorithm resembles two nested loops of SGD where we use Langevin dynamics in the inner loop to compute the gradient of the local entropy before each update of the weights. We show that the new objective has a smoother energy landscape and show improved generalization over SGD using uniform stability, under certain assumptions. Our experiments on convolutional and recurrent networks demonstrate that Entropy-SGD compares favorably to state-of-the-art techniques in terms of generalization error and training time.

We study reward-free reinforcement learning (RL) with linear function approximation, where the agent works in two phases: (1) in the exploration phase, the agent interacts with the environment but cannot access the reward; and (2) in the planning phase, the agent is given a reward function and is expected to find a near-optimal policy based on samples collected in the exploration phase. The sample complexities of existing reward-free algorithms have a polynomial dependence on the planning horizon, which makes them intractable for long planning horizon RL problems. In this paper, we propose a new reward-free algorithm for learning linear mixture Markov decision processes (MDPs), where the transition probability can be parameterized as a linear combination of known feature mappings. At the core of our algorithm is uncertainty-weighted value-targeted regression with exploration-driven pseudo-reward and a high-order moment estimator for the aleatoric and epistemic uncertainties. When the total reward is bounded by 1, we show that our algorithm only needs to explore tilde O( d^2varepsilon^{-2}) episodes to find an varepsilon-optimal policy, where d is the dimension of the feature mapping. The sample complexity of our algorithm only has a polylogarithmic dependence on the planning horizon and therefore is ``horizon-free''. In addition, we provide an Omega(d^2varepsilon^{-2}) sample complexity lower bound, which matches the sample complexity of our algorithm up to logarithmic factors, suggesting that our algorithm is optimal.

Given a set of K probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify multi-way correspondences among the prescribed marginals. We formalize an approach to this task within a generalization of the stochastic interpolant framework, leading to efficient learning algorithms built upon dynamical transport of measure. Our generative models are defined by velocity and score fields that can be characterized as the minimizers of simple quadratic objectives, and they are defined on a simplex that generalizes the time variable in the usual dynamical transport framework. The resulting transport on the simplex is influenced by all marginals, and we show that multi-way correspondences can be extracted. The identification of such correspondences has applications to style transfer, algorithmic fairness, and data decorruption. In addition, the multimarginal perspective enables an efficient algorithm for reducing the dynamical transport cost in the ordinary two-marginal setting. We demonstrate these capacities with several numerical examples.

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their ability to capture uncertainty but they make strong assumptions about the observation noise, which might not be warranted in practice. In this work, we propose to leverage conformalized quantile regression which makes minimal assumptions about the observation noise and, as a result, models the target function in a more realistic and robust fashion which translates to quicker HPO convergence on empirical benchmarks. To apply our method in a multi-fidelity setting, we propose a simple, yet effective, technique that aggregates observed results across different resource levels and outperforms conventional methods across many empirical tasks.

Bayesian optimization is an approach to optimizing objective functions that take a long time (minutes or hours) to evaluate. It is best-suited for optimization over continuous domains of less than 20 dimensions, and tolerates stochastic noise in function evaluations. It builds a surrogate for the objective and quantifies the uncertainty in that surrogate using a Bayesian machine learning technique, Gaussian process regression, and then uses an acquisition function defined from this surrogate to decide where to sample. In this tutorial, we describe how Bayesian optimization works, including Gaussian process regression and three common acquisition functions: expected improvement, entropy search, and knowledge gradient. We then discuss more advanced techniques, including running multiple function evaluations in parallel, multi-fidelity and multi-information source optimization, expensive-to-evaluate constraints, random environmental conditions, multi-task Bayesian optimization, and the inclusion of derivative information. We conclude with a discussion of Bayesian optimization software and future research directions in the field. Within our tutorial material we provide a generalization of expected improvement to noisy evaluations, beyond the noise-free setting where it is more commonly applied. This generalization is justified by a formal decision-theoretic argument, standing in contrast to previous ad hoc modifications.

Recent advances have discussed cell complexes as ideal learning representations. However, there is a lack of available machine learning methods suitable for learning on CW complexes. In this paper, we derive an explicit expression for the Wasserstein distance between cell complex signal distributions in terms of a Hodge-Laplacian matrix. This leads to a structurally meaningful measure to compare CW complexes and define the optimal transportation map. In order to simultaneously include both feature and structure information, we extend the Fused Gromov-Wasserstein distance to CW complexes. Finally, we introduce novel kernels over the space of probability measures on CW complexes based on the dual formulation of optimal transport.

Calibrated uncertainty estimates in machine learning are crucial to many fields such as autonomous vehicles, medicine, and weather and climate forecasting. While there is extensive literature on uncertainty calibration for classification, the classification findings do not always translate to regression. As a result, modern models for predicting uncertainty in regression settings typically produce uncalibrated and overconfident estimates. To address these gaps, we present a calibration method for regression settings that does not assume a particular uncertainty distribution over the error: Calibrating Regression Uncertainty Distributions Empirically (CRUDE). CRUDE makes the weaker assumption that error distributions have a constant arbitrary shape across the output space, shifted by predicted mean and scaled by predicted standard deviation. We detail a theoretical connection between CRUDE and conformal inference. Across an extensive set of regression tasks, CRUDE demonstrates consistently sharper, better calibrated, and more accurate uncertainty estimates than state-of-the-art techniques.

Straight line equation y=mx with slope m, when singularly perturbed as ay^3+y=mx with a positive parameter a, results in S-shaped curves or S-curves on a real plane. As arightarrow 0, we get back y=mx which is a cumulative distribution function of a continuous uniform distribution that describes the occurrence of every event in an interval to be equally probable. As arightarrowinfty, the derivative of y has finite support only at y=0 resembling a degenerate distribution. Based on these arguments, in this work, we propose that these S-curves can represent maximum entropy uniform distribution to a zero entropy single value. We also argue that these S-curves are superposable as they are only parametrically nonlinear but fundamentally linear. So far, the superposed forms have been used to capture the patterns of natural systems such as nonlinear dynamics of biological growth and kinetics of enzyme reactions. Here, we attempt to use the S-curve and its superposed form as statistical models. We fit the models on a classical dataset containing flower measurements of iris plants and analyze their usefulness in pattern recognition. Based on these models, we claim that any non-uniform pattern can be represented as a singular perturbation to uniform distribution. However, our parametric estimation procedure have some limitations such as sensitivity to initial conditions depending on the data at hand.

We extend variational autoencoders (VAEs) to collaborative filtering for implicit feedback. This non-linear probabilistic model enables us to go beyond the limited modeling capacity of linear factor models which still largely dominate collaborative filtering research.We introduce a generative model with multinomial likelihood and use Bayesian inference for parameter estimation. Despite widespread use in language modeling and economics, the multinomial likelihood receives less attention in the recommender systems literature. We introduce a different regularization parameter for the learning objective, which proves to be crucial for achieving competitive performance. Remarkably, there is an efficient way to tune the parameter using annealing. The resulting model and learning algorithm has information-theoretic connections to maximum entropy discrimination and the information bottleneck principle. Empirically, we show that the proposed approach significantly outperforms several state-of-the-art baselines, including two recently-proposed neural network approaches, on several real-world datasets. We also provide extended experiments comparing the multinomial likelihood with other commonly used likelihood functions in the latent factor collaborative filtering literature and show favorable results. Finally, we identify the pros and cons of employing a principled Bayesian inference approach and characterize settings where it provides the most significant improvements.

We address the challenge of exploration in reinforcement learning (RL) when the agent operates in an unknown environment with sparse or no rewards. In this work, we study the maximum entropy exploration problem of two different types. The first type is visitation entropy maximization previously considered by Hazan et al.(2019) in the discounted setting. For this type of exploration, we propose a game-theoretic algorithm that has mathcal{O}(H^3S^2A/varepsilon^2) sample complexity thus improving the varepsilon-dependence upon existing results, where S is a number of states, A is a number of actions, H is an episode length, and varepsilon is a desired accuracy. The second type of entropy we study is the trajectory entropy. This objective function is closely related to the entropy-regularized MDPs, and we propose a simple algorithm that has a sample complexity of order mathcal{O}(poly(S,A,H)/varepsilon). Interestingly, it is the first theoretical result in RL literature that establishes the potential statistical advantage of regularized MDPs for exploration. Finally, we apply developed regularization techniques to reduce sample complexity of visitation entropy maximization to mathcal{O}(H^2SA/varepsilon^2), yielding a statistical separation between maximum entropy exploration and reward-free exploration.

Split conformal prediction has recently sparked great interest due to its ability to provide formally guaranteed uncertainty sets or intervals for predictions made by black-box neural models, ensuring a predefined probability of containing the actual ground truth. While the original formulation assumes data exchangeability, some extensions handle non-exchangeable data, which is often the case in many real-world scenarios. In parallel, some progress has been made in conformal methods that provide statistical guarantees for a broader range of objectives, such as bounding the best F_1-score or minimizing the false negative rate in expectation. In this paper, we leverage and extend these two lines of work by proposing non-exchangeable conformal risk control, which allows controlling the expected value of any monotone loss function when the data is not exchangeable. Our framework is flexible, makes very few assumptions, and allows weighting the data based on its relevance for a given test example; a careful choice of weights may result on tighter bounds, making our framework useful in the presence of change points, time series, or other forms of distribution drift. Experiments with both synthetic and real world data show the usefulness of our method.

Subsampling is commonly used to mitigate costs associated with data acquisition, such as time or energy requirements, motivating the development of algorithms for estimating the fully-sampled signal of interest x from partially observed measurements y. In maximum-entropy sampling, one selects measurement locations that are expected to have the highest entropy, so as to minimize uncertainty about x. This approach relies on an accurate model of the posterior distribution over future measurements, given the measurements observed so far. Recently, diffusion models have been shown to produce high-quality posterior samples of high-dimensional signals using guided diffusion. In this work, we propose Active Diffusion Subsampling (ADS), a method for performing active subsampling using guided diffusion in which the model tracks a distribution of beliefs over the true state of x throughout the reverse diffusion process, progressively decreasing its uncertainty by choosing to acquire measurements with maximum expected entropy, and ultimately generating the posterior distribution p(x | y). ADS can be applied using pre-trained diffusion models for any subsampling rate, and does not require task-specific retraining - just the specification of a measurement model. Furthermore, the maximum entropy sampling policy employed by ADS is interpretable, enhancing transparency relative to existing methods using black-box policies. Experimentally, we show that ADS outperforms fixed sampling strategies, and study an application of ADS in Magnetic Resonance Imaging acceleration using the fastMRI dataset, finding that ADS performs competitively with supervised methods. Code available at https://active-diffusion-subsampling.github.io/.

We propose the Wasserstein Auto-Encoder (WAE)---a new algorithm for building a generative model of the data distribution. WAE minimizes a penalized form of the Wasserstein distance between the model distribution and the target distribution, which leads to a different regularizer than the one used by the Variational Auto-Encoder (VAE). This regularizer encourages the encoded training distribution to match the prior. We compare our algorithm with several other techniques and show that it is a generalization of adversarial auto-encoders (AAE). Our experiments show that WAE shares many of the properties of VAEs (stable training, encoder-decoder architecture, nice latent manifold structure) while generating samples of better quality, as measured by the FID score.

Value functions are a central component of deep reinforcement learning (RL). These functions, parameterized by neural networks, are trained using a mean squared error regression objective to match bootstrapped target values. However, scaling value-based RL methods that use regression to large networks, such as high-capacity Transformers, has proven challenging. This difficulty is in stark contrast to supervised learning: by leveraging a cross-entropy classification loss, supervised methods have scaled reliably to massive networks. Observing this discrepancy, in this paper, we investigate whether the scalability of deep RL can also be improved simply by using classification in place of regression for training value functions. We demonstrate that value functions trained with categorical cross-entropy significantly improves performance and scalability in a variety of domains. These include: single-task RL on Atari 2600 games with SoftMoEs, multi-task RL on Atari with large-scale ResNets, robotic manipulation with Q-transformers, playing Chess without search, and a language-agent Wordle task with high-capacity Transformers, achieving state-of-the-art results on these domains. Through careful analysis, we show that the benefits of categorical cross-entropy primarily stem from its ability to mitigate issues inherent to value-based RL, such as noisy targets and non-stationarity. Overall, we argue that a simple shift to training value functions with categorical cross-entropy can yield substantial improvements in the scalability of deep RL at little-to-no cost.

We study the robust interpolation problem of arbitrary data distributions supported on a bounded space and propose a two-fold law of robustness. Robust interpolation refers to the problem of interpolating n noisy training data points in R^d by a Lipschitz function. Although this problem has been well understood when the samples are drawn from an isoperimetry distribution, much remains unknown concerning its performance under generic or even the worst-case distributions. We prove a Lipschitzness lower bound Omega(n/p) of the interpolating neural network with p parameters on arbitrary data distributions. With this result, we validate the law of robustness conjecture in prior work by Bubeck, Li, and Nagaraj on two-layer neural networks with polynomial weights. We then extend our result to arbitrary interpolating approximators and prove a Lipschitzness lower bound Omega(n^{1/d}) for robust interpolation. Our results demonstrate a two-fold law of robustness: i) we show the potential benefit of overparametrization for smooth data interpolation when n=poly(d), and ii) we disprove the potential existence of an O(1)-Lipschitz robust interpolating function when n=exp(omega(d)).

We employ random matrix theory to establish consistency of generalized cross validation (GCV) for estimating prediction risks of sketched ridge regression ensembles, enabling efficient and consistent tuning of regularization and sketching parameters. Our results hold for a broad class of asymptotically free sketches under very mild data assumptions. For squared prediction risk, we provide a decomposition into an unsketched equivalent implicit ridge bias and a sketching-based variance, and prove that the risk can be globally optimized by only tuning sketch size in infinite ensembles. For general subquadratic prediction risk functionals, we extend GCV to construct consistent risk estimators, and thereby obtain distributional convergence of the GCV-corrected predictions in Wasserstein-2 metric. This in particular allows construction of prediction intervals with asymptotically correct coverage conditional on the training data. We also propose an "ensemble trick" whereby the risk for unsketched ridge regression can be efficiently estimated via GCV using small sketched ridge ensembles. We empirically validate our theoretical results using both synthetic and real large-scale datasets with practical sketches including CountSketch and subsampled randomized discrete cosine transforms.

Sliced-Wasserstein Flow (SWF) is a promising approach to nonparametric generative modeling but has not been widely adopted due to its suboptimal generative quality and lack of conditional modeling capabilities. In this work, we make two major contributions to bridging this gap. First, based on a pleasant observation that (under certain conditions) the SWF of joint distributions coincides with those of conditional distributions, we propose Conditional Sliced-Wasserstein Flow (CSWF), a simple yet effective extension of SWF that enables nonparametric conditional modeling. Second, we introduce appropriate inductive biases of images into SWF with two techniques inspired by local connectivity and multiscale representation in vision research, which greatly improve the efficiency and quality of modeling images. With all the improvements, we achieve generative performance comparable with many deep parametric generative models on both conditional and unconditional tasks in a purely nonparametric fashion, demonstrating its great potential.

We consider a deep matrix factorization model of covariance matrices trained with the Bures-Wasserstein distance. While recent works have made important advances in the study of the optimization problem for overparametrized low-rank matrix approximation, much emphasis has been placed on discriminative settings and the square loss. In contrast, our model considers another interesting type of loss and connects with the generative setting. We characterize the critical points and minimizers of the Bures-Wasserstein distance over the space of rank-bounded matrices. For low-rank matrices the Hessian of this loss can theoretically blow up, which creates challenges to analyze convergence of optimizaton methods. We establish convergence results for gradient flow using a smooth perturbative version of the loss and convergence results for finite step size gradient descent under certain assumptions on the initial weights.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

Machine learning approaches relying on such criteria as adversarial robustness or multi-agent settings have raised the need for solving game-theoretic equilibrium problems. Of particular relevance to these applications are methods targeting finite-sum structure, which generically arises in empirical variants of learning problems in these contexts. Further, methods with computable approximation errors are highly desirable, as they provide verifiable exit criteria. Motivated by these applications, we study finite-sum monotone inclusion problems, which model broad classes of equilibrium problems. Our main contributions are variants of the classical Halpern iteration that employ variance reduction to obtain improved complexity guarantees in which n component operators in the finite sum are ``on average'' either cocoercive or Lipschitz continuous and monotone, with parameter L. The resulting oracle complexity of our methods, which provide guarantees for the last iterate and for a (computable) operator norm residual, is mathcal{O}( n + nLvarepsilon^{-1}), which improves upon existing methods by a factor up to n. This constitutes the first variance reduction-type result for general finite-sum monotone inclusions and for more specific problems such as convex-concave optimization when operator norm residual is the optimality measure. We further argue that, up to poly-logarithmic factors, this complexity is unimprovable in the monotone Lipschitz setting; i.e., the provided result is near-optimal.

A number of different architectures and loss functions have been applied to the problem of self-supervised learning (SSL), with the goal of developing embeddings that provide the best possible pre-training for as-yet-unknown, lightly supervised downstream tasks. One of these SSL criteria is to maximize the entropy of a set of embeddings in some compact space. But the goal of maximizing the embedding entropy often depends--whether explicitly or implicitly--upon high dimensional entropy estimates, which typically perform poorly in more than a few dimensions. In this paper, we motivate an effective entropy maximization criterion (E2MC), defined in terms of easy-to-estimate, low-dimensional constraints. We demonstrate that using it to continue training an already-trained SSL model for only a handful of epochs leads to a consistent and, in some cases, significant improvement in downstream performance. We perform careful ablation studies to show that the improved performance is due to the proposed add-on criterion. We also show that continued pre-training with alternative criteria does not lead to notable improvements, and in some cases, even degrades performance.

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

Recent reinforcement learning has enhanced the flow matching models on human preference alignment. While stochastic sampling enables the exploration of denoising directions, existing methods which optimize over multiple denoising steps suffer from sparse and ambiguous reward signals. We observe that the high entropy steps enable more efficient and effective exploration while the low entropy steps result in undistinguished roll-outs. To this end, we propose E-GRPO, an entropy aware Group Relative Policy Optimization to increase the entropy of SDE sampling steps. Since the integration of stochastic differential equations suffer from ambiguous reward signals due to stochasticity from multiple steps, we specifically merge consecutive low entropy steps to formulate one high entropy step for SDE sampling, while applying ODE sampling on other steps. Building upon this, we introduce multi-step group normalized advantage, which computes group-relative advantages within samples sharing the same consolidated SDE denoising step. Experimental results on different reward settings have demonstrated the effectiveness of our methods.

We propose a penalized nonparametric approach to estimating the quantile regression process (QRP) in a nonseparable model using rectifier quadratic unit (ReQU) activated deep neural networks and introduce a novel penalty function to enforce non-crossing of quantile regression curves. We establish the non-asymptotic excess risk bounds for the estimated QRP and derive the mean integrated squared error for the estimated QRP under mild smoothness and regularity conditions. To establish these non-asymptotic risk and estimation error bounds, we also develop a new error bound for approximating C^s smooth functions with s >0 and their derivatives using ReQU activated neural networks. This is a new approximation result for ReQU networks and is of independent interest and may be useful in other problems. Our numerical experiments demonstrate that the proposed method is competitive with or outperforms two existing methods, including methods using reproducing kernels and random forests, for nonparametric quantile regression.

Training classifiers is difficult with severe class imbalance, but many rare events are the culmination of a sequence with much more common intermediate outcomes. For example, in online marketing a user first sees an ad, then may click on it, and finally may make a purchase; estimating the probability of purchases is difficult because of their rarity. We show both theoretically and through data experiments that the more abundant data in earlier steps may be leveraged to improve estimation of probabilities of rare events. We present PRESTO, a relaxation of the proportional odds model for ordinal regression. Instead of estimating weights for one separating hyperplane that is shifted by separate intercepts for each of the estimated Bayes decision boundaries between adjacent pairs of categorical responses, we estimate separate weights for each of these transitions. We impose an L1 penalty on the differences between weights for the same feature in adjacent weight vectors in order to shrink towards the proportional odds model. We prove that PRESTO consistently estimates the decision boundary weights under a sparsity assumption. Synthetic and real data experiments show that our method can estimate rare probabilities in this setting better than both logistic regression on the rare category, which fails to borrow strength from more abundant categories, and the proportional odds model, which is too inflexible.

Offline reinforcement learning (RL), where the agent aims to learn the optimal policy based on the data collected by a behavior policy, has attracted increasing attention in recent years. While offline RL with linear function approximation has been extensively studied with optimal results achieved under certain assumptions, many works shift their interest to offline RL with non-linear function approximation. However, limited works on offline RL with non-linear function approximation have instance-dependent regret guarantees. In this paper, we propose an oracle-efficient algorithm, dubbed Pessimistic Nonlinear Least-Square Value Iteration (PNLSVI), for offline RL with non-linear function approximation. Our algorithmic design comprises three innovative components: (1) a variance-based weighted regression scheme that can be applied to a wide range of function classes, (2) a subroutine for variance estimation, and (3) a planning phase that utilizes a pessimistic value iteration approach. Our algorithm enjoys a regret bound that has a tight dependency on the function class complexity and achieves minimax optimal instance-dependent regret when specialized to linear function approximation. Our work extends the previous instance-dependent results within simpler function classes, such as linear and differentiable function to a more general framework.

We study the problem of optimally projecting the transition matrix of a finite ergodic multivariate Markov chain onto a lower-dimensional state space. Specifically, we seek to construct a projected Markov chain that optimizes various information-theoretic criteria under cardinality constraints. These criteria include entropy rate, information-theoretic distance to factorizability, independence, and stationarity. We formulate these tasks as best subset selection problems over multivariate Markov chains and leverage the submodular (or supermodular) structure of the objective functions to develop efficient greedy-based algorithms with theoretical guarantees. We extend our analysis to k-submodular settings and introduce a generalized version of the distorted greedy algorithm, which may be of independent interest. Finally, we illustrate the theory and algorithms through extensive numerical experiments with publicly available code on multivariate Markov chains associated with the Bernoulli-Laplace and Curie-Weiss model.

Federated Learning (FL) is a machine learning framework where many clients collaboratively train models while keeping the training data decentralized. Despite recent advances in FL, the uncertainty quantification topic (UQ) remains partially addressed. Among UQ methods, conformal prediction (CP) approaches provides distribution-free guarantees under minimal assumptions. We develop a new federated conformal prediction method based on quantile regression and take into account privacy constraints. This method takes advantage of importance weighting to effectively address the label shift between agents and provides theoretical guarantees for both valid coverage of the prediction sets and differential privacy. Extensive experimental studies demonstrate that this method outperforms current competitors.

A new information theoretic condition is presented for reconstructing a discrete random variable X based on the knowledge of a set of discrete functions of X. The reconstruction condition is derived from Shannon's 1953 lattice theory with two entropic metrics of Shannon and Rajski. Because such a theoretical material is relatively unknown and appears quite dispersed in different references, we first provide a synthetic description (with complete proofs) of its concepts, such as total, common and complementary informations. Definitions and properties of the two entropic metrics are also fully detailed and shown compatible with the lattice structure. A new geometric interpretation of such a lattice structure is then investigated that leads to a necessary (and sometimes sufficient) condition for reconstructing the discrete random variable X given a set { X_1,ldots,X_{n} } of elements in the lattice generated by X. Finally, this condition is illustrated in five specific examples of perfect reconstruction problems: reconstruction of a symmetric random variable from the knowledge of its sign and absolute value, reconstruction of a word from a set of linear combinations, reconstruction of an integer from its prime signature (fundamental theorem of arithmetic) and from its remainders modulo a set of coprime integers (Chinese remainder theorem), and reconstruction of the sorting permutation of a list from a minimal set of pairwise comparisons.

Partially Observable Markov Decision Processes (POMDPs) are used to model environments where the full state cannot be perceived by an agent. As such the agent needs to reason taking into account the past observations and actions. However, simply remembering the full history is generally intractable due to the exponential growth in the history space. Maintaining a probability distribution that models the belief over what the true state is can be used as a sufficient statistic of the history, but its computation requires access to the model of the environment and is often intractable. While SOTA algorithms use Recurrent Neural Networks to compress the observation-action history aiming to learn a sufficient statistic, they lack guarantees of success and can lead to sub-optimal policies. To overcome this, we propose the Wasserstein Belief Updater, an RL algorithm that learns a latent model of the POMDP and an approximation of the belief update. Our approach comes with theoretical guarantees on the quality of our approximation ensuring that our outputted beliefs allow for learning the optimal value function.

The primary goal of knowledge distillation (KD) is to encapsulate the information of a model learned from a teacher network into a student network, with the latter being more compact than the former. Existing work, e.g., using Kullback-Leibler divergence for distillation, may fail to capture important structural knowledge in the teacher network and often lacks the ability for feature generalization, particularly in situations when teacher and student are built to address different classification tasks. We propose Wasserstein Contrastive Representation Distillation (WCoRD), which leverages both primal and dual forms of Wasserstein distance for KD. The dual form is used for global knowledge transfer, yielding a contrastive learning objective that maximizes the lower bound of mutual information between the teacher and the student networks. The primal form is used for local contrastive knowledge transfer within a mini-batch, effectively matching the distributions of features between the teacher and the student networks. Experiments demonstrate that the proposed WCoRD method outperforms state-of-the-art approaches on privileged information distillation, model compression and cross-modal transfer.

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

Uncertainty quantification (UQ) is vital for trustworthy deep learning, yet existing methods are either computationally intensive, such as Bayesian or ensemble methods, or provide only partial, task-specific estimates, such as single-forward-pass techniques. In this paper, we propose a post-hoc single-forward-pass framework that jointly captures aleatoric and epistemic uncertainty without modifying or retraining pretrained models. Our method applies Split-Point Analysis (SPA) to decompose predictive residuals into upper and lower subsets, computing Mean Absolute Residuals (MARs) on each side. We prove that, under ideal conditions, the total MAR equals the harmonic mean of subset MARs; deviations define a novel Self-consistency Discrepancy Score (SDS) for fine-grained epistemic estimation across regression and classification. For regression, side-specific quantile regression yields prediction intervals with improved empirical coverage, which are further calibrated via SDS. For classification, when calibration data are available, we apply SPA-based calibration identities to adjust the softmax outputs and then compute predictive entropy on these calibrated probabilities. Extensive experiments on diverse regression and classification benchmarks demonstrate that our framework matches or exceeds several state-of-the-art UQ methods while incurring minimal overhead. Our source code is available at https://github.com/zzz0527/SPC-UQ.

In risk-averse reinforcement learning (RL), the goal is to optimize some risk measure of the returns. A risk measure often focuses on the worst returns out of the agent's experience. As a result, standard methods for risk-averse RL often ignore high-return strategies. We prove that under certain conditions this inevitably leads to a local-optimum barrier, and propose a soft risk mechanism to bypass it. We also devise a novel Cross Entropy module for risk sampling, which (1) preserves risk aversion despite the soft risk; (2) independently improves sample efficiency. By separating the risk aversion of the sampler and the optimizer, we can sample episodes with poor conditions, yet optimize with respect to successful strategies. We combine these two concepts in CeSoR - Cross-entropy Soft-Risk optimization algorithm - which can be applied on top of any risk-averse policy gradient (PG) method. We demonstrate improved risk aversion in maze navigation, autonomous driving, and resource allocation benchmarks, including in scenarios where standard risk-averse PG completely fails.

We address the computational challenges of solving parametric PDEs with non parametrized geometric variations and non-reducible problems, such as those involving shocks and discontinuities of variable positions. Traditional dimensionality reduction methods like POD struggle with these scenarios due to slowly decaying Kolmogorov widths. To overcome this, we propose a novel non-linear dimensionality reduction technique to reduce the required modes for representation. The non-linear reduction is obtained through a POD after applying a transformation on the fields, which we call optimal mappings, and is a solution to an optimization problem in infinite dimension. The proposed learning framework combines morphing techniques, non-linear dimensionality reduction, and Gaussian Process Regression (GPR). The problem is reformulated on a reference geometry before applying the dimensionality reduction. Our method learns both the optimal mapping, and the solution fields, using a series of GPR models, enabling efficient and accurate modeling of complex parametric PDEs with geometrical variability. The results obtained concur with current state-of-the-art models. We mainly compare our method with the winning solution of the ML4CFD NeurIPS 2024 competition.

While Reinforcement Learning with Verifiable Rewards (RLVR) can enhance LLM reasoning, its training process poses a critical risk: entropy collapse. This phenomenon is a rapid loss of policy diversity, stemming from the exploration-exploitation imbalance and leading to a lack of generalization. Recent entropy-intervention methods aim to prevent entropy collapse, yet their underlying mechanisms remain unclear. In this paper, we conduct a quantitative analysis to reveal token-level entropy changes and how existing entropy intervention methods help avoid entropy collapse. Our findings point out a fundamental limitation of existing methods: they attempt to control entropy dynamics indirectly. By only affecting related factors, such as the advantage signal and generation probability, their effectiveness is inherently limited and could potentially fail. To address this limitation, we introduce an entropy-change-aware reweighting scheme, namely Stabilizing Token-level Entropy-changE via Reweighting (STEER), that adaptively stabilizes entropy dynamics through fine-grained token-level adjustments. Our approach mitigates over-exploitation while fostering robust exploration. Extensive experiments demonstrate that STEER significantly mitigates entropy collapse, stabilizes entropy dynamics, and achieves stronger downstream performance across various mathematical reasoning benchmarks \footnote{Our code is available at https://github.com/zz-haooo/STEER.

Conformal prediction (CP) for regression can be challenging, especially when the output distribution is heteroscedastic, multimodal, or skewed. Some of the issues can be addressed by estimating a distribution over the output, but in reality, such approaches can be sensitive to estimation error and yield unstable intervals.~Here, we circumvent the challenges by converting regression to a classification problem and then use CP for classification to obtain CP sets for regression.~To preserve the ordering of the continuous-output space, we design a new loss function and make necessary modifications to the CP classification techniques.~Empirical results on many benchmarks shows that this simple approach gives surprisingly good results on many practical problems.

Conformal prediction is a theoretically grounded framework for constructing predictive intervals. We study conformal prediction with missing values in the covariates -- a setting that brings new challenges to uncertainty quantification. We first show that the marginal coverage guarantee of conformal prediction holds on imputed data for any missingness distribution and almost all imputation functions. However, we emphasize that the average coverage varies depending on the pattern of missing values: conformal methods tend to construct prediction intervals that under-cover the response conditionally to some missing patterns. This motivates our novel generalized conformalized quantile regression framework, missing data augmentation, which yields prediction intervals that are valid conditionally to the patterns of missing values, despite their exponential number. We then show that a universally consistent quantile regression algorithm trained on the imputed data is Bayes optimal for the pinball risk, thus achieving valid coverage conditionally to any given data point. Moreover, we examine the case of a linear model, which demonstrates the importance of our proposal in overcoming the heteroskedasticity induced by missing values. Using synthetic and data from critical care, we corroborate our theory and report improved performance of our methods.

In this paper we develop a dynamic form of Bayesian optimization for machine learning models with the goal of rapidly finding good hyperparameter settings. Our method uses the partial information gained during the training of a machine learning model in order to decide whether to pause training and start a new model, or resume the training of a previously-considered model. We specifically tailor our method to machine learning problems by developing a novel positive-definite covariance kernel to capture a variety of training curves. Furthermore, we develop a Gaussian process prior that scales gracefully with additional temporal observations. Finally, we provide an information-theoretic framework to automate the decision process. Experiments on several common machine learning models show that our approach is extremely effective in practice.

Offline optimization is an important task in numerous material engineering domains where online experimentation to collect data is too expensive and needs to be replaced by an in silico maximization of a surrogate of the black-box function. Although such a surrogate can be learned from offline data, its prediction might not be reliable outside the offline data regime, which happens when the surrogate has narrow prediction margin and is (therefore) sensitive to small perturbations of its parameterization. This raises the following questions: (1) how to regulate the sensitivity of a surrogate model; and (2) whether conditioning an offline optimizer with such less sensitive surrogate will lead to better optimization performance. To address these questions, we develop an optimizable sensitivity measurement for the surrogate model, which then inspires a sensitivity-informed regularizer that is applicable to a wide range of offline optimizers. This development is both orthogonal and synergistic to prior research on offline optimization, which is demonstrated in our extensive experiment benchmark.

We propose conditional flows of the maximum mean discrepancy (MMD) with the negative distance kernel for posterior sampling and conditional generative modeling. This MMD, which is also known as energy distance, has several advantageous properties like efficient computation via slicing and sorting. We approximate the joint distribution of the ground truth and the observations using discrete Wasserstein gradient flows and establish an error bound for the posterior distributions. Further, we prove that our particle flow is indeed a Wasserstein gradient flow of an appropriate functional. The power of our method is demonstrated by numerical examples including conditional image generation and inverse problems like superresolution, inpainting and computed tomography in low-dose and limited-angle settings.

Uncertainty is almost ubiquitous in safety-critical autonomous systems due to dynamic environments and the integration of learning-based components. Quantifying this uncertainty--particularly for time-series predictions in multi-stage optimization--is essential for safe control and verification tasks. Conformal Prediction (CP) is a distribution-free uncertainty quantification tool with rigorous finite-sample guarantees, but its performance relies on the design of the nonconformity measure, which remains challenging for time-series data. Existing methods either overfit on small datasets, or are computationally intensive on long-time-horizon problems and/or large datasets. To overcome these issues, we propose a new parameterization of the score functions and formulate an optimization program to compute the associated parameters. The optimal parameters directly lead to norm-ball regions that constitute minimal-average-radius conformal sets. We then provide a reformulation of the underlying optimization program to enable faster computation. We provide theoretical proofs on both the validity and efficiency of predictors constructed based on the proposed approach. Numerical results on various case studies demonstrate that our method outperforms state-of-the-art methods in terms of efficiency, with much lower computational requirements.

We establish a fundamental connection between score-based diffusion models and non-equilibrium thermodynamics by deriving performance limits based on entropy rates. Our main theoretical contribution is a lower bound on the negative log-likelihood of the data that relates model performance to entropy rates of diffusion processes. We numerically validate this bound on a synthetic dataset and investigate its tightness. By building a bridge to entropy rates - system, intrinsic, and exchange entropy - we provide new insights into the thermodynamic operation of these models, drawing parallels to Maxwell's demon and implications for thermodynamic computing hardware. Our framework connects generative modeling performance to fundamental physical principles through stochastic thermodynamics.

We introduce a gradient-free framework for Bayesian Optimal Experimental Design (BOED) in sequential settings, aimed at complex systems where gradient information is unavailable. Our method combines Ensemble Kalman Inversion (EKI) for design optimization with the Affine-Invariant Langevin Dynamics (ALDI) sampler for efficient posterior sampling-both of which are derivative-free and ensemble-based. To address the computational challenges posed by nested expectations in BOED, we propose variational Gaussian and parametrized Laplace approximations that provide tractable upper and lower bounds on the Expected Information Gain (EIG). These approximations enable scalable utility estimation in high-dimensional spaces and PDE-constrained inverse problems. We demonstrate the performance of our framework through numerical experiments ranging from linear Gaussian models to PDE-based inference tasks, highlighting the method's robustness, accuracy, and efficiency in information-driven experimental design.

Various tasks in data science are modeled utilizing the variational regularization approach, where manually selecting regularization parameters presents a challenge. The difficulty gets exacerbated when employing regularizers involving a large number of hyperparameters. To overcome this challenge, bilevel learning can be employed to learn such parameters from data. However, neither exact function values nor exact gradients with respect to the hyperparameters are attainable, necessitating methods that only rely on inexact evaluation of such quantities. State-of-the-art inexact gradient-based methods a priori select a sequence of the required accuracies and cannot identify an appropriate step size since the Lipschitz constant of the hypergradient is unknown. In this work, we propose an algorithm with backtracking line search that only relies on inexact function evaluations and hypergradients and show convergence to a stationary point. Furthermore, the proposed algorithm determines the required accuracy dynamically rather than manually selected before running it. Our numerical experiments demonstrate the efficiency and feasibility of our approach for hyperparameter estimation on a range of relevant problems in imaging and data science such as total variation and field of experts denoising and multinomial logistic regression. Particularly, the results show that the algorithm is robust to its own hyperparameters such as the initial accuracies and step size.