Neural Information Processing Systems http://nips.cc/

A key challenge in probabilistic regression is ensuring that predictive distributions accurately reflect true empirical uncertainty. Minimizing overall prediction error often encourages models to prioritize informativeness over calibration, producing narrow but overconfident predictions. However, in safety-critical settings, trustworthy uncertainty estimates are often more valuable than narrow intervals. Realizing the problem, several recent works have focused on post-hoc corrections; however, existing methods either rely on weak notions of calibration (such as PIT uniformity) or impose restrictive parametric assumptions on the nature of the error. To address these limitations, we propose a novel nonparametric re-calibration algorithm based on conditional kernel mean embeddings, capable of correcting calibration error without restrictive modeling assumptions. For efficient inference with real-valued targets, we introduce a novel characteristic kernel over distributions that can be evaluated in $\mathcal{O}(n \log n)$ time for empirical distributions of size $n$. We demonstrate that our method consistently outperforms prior re-calibration approaches across a diverse set of regression benchmarks and model classes.

Empirical data can often be considered as samples from a set of probability distributions.

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations.

Stochastic processes are random variables with values in some space of paths. However, reducing a stochastic process to a path-valued random variable ignores its filtration, i.e. the flow of information carried by the process through time. By conditioning the process on its filtration, we introduce a family of higher order kernel mean embeddings (KMEs) that generalizes the notion of KME and captures additional information related to the filtration. We derive empirical estimators for the associated higher order maximum mean discrepancies (MMDs) and prove consistency. We then construct a filtration-sensitive kernel two-sample test able to pick up information that gets missed by the standard MMD test. In addition, leveraging our higher order MMDs we construct a family of universal kernels on stochastic processes that allows to solve real-world calibration and optimal stopping problems in quantitative finance (such as the pricing of American options) via classical kernel-based regression methods. Finally, adapting existing tests for conditional independence to the case of stochastic processes, we design a causaldiscovery algorithm to recover the causal graph of structural dependencies among interacting bodies solely from observations of their multidimensional trajectories.

The objective in statistical Optimal Transport (OT) is to consistently estimate the optimal transport plan/map solely using samples from the given source and target marginal distributions. This work takes the novel approach of posing statistical OT as that of learning the transport plan's kernel mean embedding from sample based estimates of marginal embeddings. The proposed estimator controls overfitting by employing maximum mean discrepancy based regularization, which is complementary to $\phi$-divergence (entropy) based regularization popularly employed in existing estimators. A key result is that, under very mild conditions, $\epsilon$-optimal recovery of the transport plan as well as the Barycentric-projection based transport map is possible with a sample complexity that is completely dimension-free. Moreover, the implicit smoothing in the kernel mean embeddings enables out-of-sample estimation. An appropriate representer theorem is proved leading to a kernelized convex formulation for the estimator, which can then be potentially used to perform OT even in non-standard domains. Empirical results illustrate the efficacy of the proposed approach.

This paper addresses the challenging computational problem of estimating intractable expectations over discrete domains. Existing approaches, including Monte Carlo and Russian Roulette estimators, are consistent but often require a large number of samples to achieve accurate results. We propose a novel estimator, \emph{BayesSum}, which is an extension of Bayesian quadrature to discrete domains. It is more sample efficient than alternatives due to its ability to make use of prior information about the integrand through a Gaussian process. We show this through theory, deriving a convergence rate significantly faster than Monte Carlo in a broad range of settings. We also demonstrate empirically that our proposed method does indeed require fewer samples on several synthetic settings as well as for parameter estimation for Conway-Maxwell-Poisson and Potts models.

Maximum mean discrepancy (MMD) has been successfully applied to learn deep generative models for characterizing a joint distribution of variables via kernel mean embedding. In this paper, we present conditional generative moment-matching networks (CGMMN), which learn a conditional distribution given some input variables based on a conditional maximum mean discrepancy (CMMD) criterion. The learning is performed by stochastic gradient descent with the gradient calculated by back-propagation. We evaluate CGMMN on a wide range of tasks, including predictive modeling, contextual generation, and Bayesian dark knowledge, which distills knowledge from a Bayesian model by learning a relatively small CGMMN student network. Our results demonstrate competitive performance in all the tasks.

Measuring similarity between incomplete data is a fundamental challenge in web mining, recommendation systems, and user behavior analysis. Traditional approaches either discard incomplete data or perform imputation as a preprocessing step, leading to information loss and biased similarity estimates. This paper presents the proximity kernel, a new similarity measure that directly computes similarity between incomplete data in kernel feature space without explicit imputation in the original space. The proposed method introduces data-dependent binning combined with proximity assignment to project data into a high-dimensional sparse representation that adapts to local density variations. For missing value handling, we propose a cascading fallback strategy to estimate missing feature distributions. We conduct clustering tasks on the proposed kernel representation across 12 real world incomplete datasets, demonstrating superior performance compared to existing methods while maintaining linear time complexity. All the code are available at https://anonymous.4open.science/r/proximity-kernel-2289.