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Developing an efficient sampler capable of generating independent and identically distributed (IID) samples from a Boltzmann distribution is a crucial challenge in scientific research, e.g. molecular dynamics. In this work, we intend to…

Machine Learning · Computer Science 2026-03-10 RuiKang OuYang , Bo Qiang , José Miguel Hernández-Lobato

Ensuring the safety of autonomous vehicles (AVs) requires both accurate estimation of their performance and efficient discovery of potential failure cases. This paper introduces Bayesian adaptive multifidelity sampling (BAMS), which…

Robotics · Computer Science 2024-11-28 Aman Sinha , Payam Nikdel , Supratik Paul , Shimon Whiteson

We investigate the use of normalizing flow (NF) models as flexible priors in Bayesian inference via Markov Chain Monte Carlo (MCMC) sampling for iterative Bayesian calibration. Trained on posteriors from previous analyses, these models can…

Nuclear Theory · Physics 2026-04-02 Hendrik Roch , Chun Shen

In the field of computational physics and material science, the efficient sampling of rare events occurring at atomic scale is crucial. It aids in understanding mechanisms behind a wide range of important phenomena, including protein…

Machine Learning · Computer Science 2024-01-17 Xinru Hua , Rasool Ahmad , Jose Blanchet , Wei Cai

We propose a training-free conditional sampling method for flow matching models based on importance sampling. Because a na\"ive application of importance sampling suffers from weight degeneracy in high-dimensional settings, we modify and…

Machine Learning · Statistics 2026-02-16 Qianqian Qu , Jun S. Liu

Randomized clinical trials are considered the gold standard for estimating causal effects. Nevertheless, in studies that are aimed at examining adverse effects of interventions, such trials are often impractical because of ethical and…

Methodology · Statistics 2020-01-20 Anthony D. Scotina , Andrew R. Zullo , Robert J. Smith , Roee Gutman

In applications of Gaussian processes where quantification of uncertainty is a strict requirement, it is necessary to accurately characterize the posterior distribution over Gaussian process covariance parameters. Normally, this is done by…

Computation · Statistics 2016-04-01 Xiaoyu Xiong , Václav Šmídl , Maurizio Filippone

We introduce a new class of adaptive importance samplers leveraging adaptive optimisation tools, which we term AdaOAIS. We build on Optimised Adaptive Importance Samplers (OAIS), a class of techniques that adapt proposals to improve the…

Computation · Statistics 2024-10-28 Carlos A. C. C. Perello , Ömer Deniz Akyildiz

Importance sampling is often used in machine learning when training and testing data come from different distributions. In this paper we propose a new variant of importance sampling that can reduce the variance of importance sampling-based…

Machine Learning · Computer Science 2016-11-11 Philip S. Thomas , Emma Brunskill

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type…

Machine Learning · Computer Science 2023-06-08 Jonas Köhler , Michele Invernizzi , Pim de Haan , Frank Noé

Parametric Bidirectional Scattering Distribution Functions (BSDFs) are pervasively used because of their flexibility to represent a large variety of material appearances by simply tuning the parameters. While efficient evaluation of…

Graphics · Computer Science 2023-02-17 Yaoyi Bai , Songyin Wu , Zheng Zeng , Beibei Wang , Ling-Qi Yan

Boltzmann Generators have emerged as a promising machine learning tool for generating samples from equilibrium distributions of molecular systems using Normalizing Flows and importance weighting. Recently, Flow Matching has helped speed up…

Machine Learning · Statistics 2025-10-21 Lorenz Vaitl , Leon Klein

Unsupervised anomaly detection (UAD) attracts a lot of research interest and drives widespread applications, where only anomaly-free samples are available for training. Some UAD applications intend to further locate the anomalous regions…

Computer Vision and Pattern Recognition · Computer Science 2023-08-30 Yixuan Zhou , Xing Xu , Jingkuan Song , Fumin Shen , Heng Tao Shen

In Bayesian statistics, many problems can be expressed as the evaluation of the expectation of a quantity of interest with respect to the posterior distribution. Standard Monte Carlo method is often not applicable because the encountered…

Computation · Statistics 2011-10-11 James L. Beck , Konstantin M. Zuev

The Information Bottleneck (IB) objective uses information theory to formulate a task-performance versus robustness trade-off. It has been successfully applied in the standard discriminative classification setting. We pose the question…

Machine Learning · Computer Science 2021-01-13 Lynton Ardizzone , Radek Mackowiak , Carsten Rother , Ullrich Köthe

The performance of flow matching and diffusion models can be greatly improved at inference time using reward alignment algorithms, yet efficiency remains a major limitation. While several algorithms were proposed, we demonstrate that a…

Machine Learning · Computer Science 2026-02-12 Peter Holderrieth , Uriel Singer , Tommi Jaakkola , Ricky T. Q. Chen , Yaron Lipman , Brian Karrer

Sampling equilibrium distributions is fundamental to statistical mechanics. While flow matching has emerged as scalable state-of-the-art paradigm for generative modeling, its potential for equilibrium sampling in condensed-phase systems…

Computational Physics · Physics 2026-03-31 Emil Hoffmann , Maximilian Schebek , Leon Klein , Frank Noé , Jutta Rogal

The lattice Boltzmann method (LBM) has gained increasing popularity in incompressible viscous flow simulations, but it uses many more variables than necessary. This defect was overcome by a recent approach that solves the more actual…

Fluid Dynamics · Physics 2021-06-02 Jun-Jie Huang

Detecting anomaly patterns from images is a crucial artificial intelligence technique in industrial applications. Recent research in this domain has emphasized the necessity of a large volume of training data, overlooking the practical…

Computer Vision and Pattern Recognition · Computer Science 2025-07-30 Shenxing Wei , Xing Wei , Zhiheng Ma , Songlin Dong , Shaochen Zhang , Yihong Gong

Anomaly detection (AD) is increasingly recognized as a key component for ensuring the resilience of future communication systems. While deep learning has shown state-of-the-art AD performance, its application in critical systems is hindered…

Machine Learning · Computer Science 2025-10-29 Lukas Schynol , Marius Pesavento
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