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Nonequilibrium sampling is potentially much more versatile than its equilibrium counterpart, but it comes with challenges because the invariant distribution is not typically known when the dynamics breaks detailed balance. Here, we derive a…

Statistical Mechanics · Physics 2021-10-08 Grant M. Rotskoff , Eric Vanden-Eijnden

In this paper we address the problem of performing Bayesian inference for the parameters of a nonlinear multi-output model and the covariance matrix of the different output signals. We propose an adaptive importance sampling (AIS) scheme…

Computation · Statistics 2025-01-03 E. Curbelo , L. Martino , F. Llorente , D. Delgado-Gomez

Adaptive importance sampling (AIS) algorithms are widely used to approximate expectations with respect to complicated target probability distributions. When the target has heavy tails, existing AIS algorithms can provide inconsistent…

Computation · Statistics 2023-10-26 Thomas Guilmeau , Nicola Branchini , Emilie Chouzenoux , Víctor Elvira

Many applications in computational sciences and statistical inference require the computation of expectations with respect to complex high-dimensional distributions with unknown normalization constants, as well as the estimation of these…

Statistics Theory · Mathematics 2022-10-26 Yu Cao , Eric Vanden-Eijnden

Efficient sampling of complex data distributions can be achieved using trained invertible flows (IF), where the model distribution is generated by pushing a simple base distribution through multiple non-linear bijective transformations.…

Machine Learning · Computer Science 2021-07-13 Daniel O'Connor , Walter Vinci

Annealed importance sampling (AIS) and related algorithms are highly effective tools for marginal likelihood estimation, but are not fully differentiable due to the use of Metropolis-Hastings correction steps. Differentiability is a…

Machine Learning · Statistics 2021-10-28 Guodong Zhang , Kyle Hsu , Jianing Li , Chelsea Finn , Roger Grosse

Normalizing flows can transform a simple prior probability distribution into a more complex target distribution. Here, we evaluate the ability and efficiency of generative machine learning methods to sample the Boltzmann distribution of an…

Soft Condensed Matter · Physics 2024-09-16 Gerhard Jung , Giulio Biroli , Ludovic Berthier

Normalizing flows (NFs) provide uncorrelated samples from complex distributions, making them an appealing tool for parameter estimation. However, the practical utility of NFs remains limited by their tendency to collapse to a single mode of…

Machine Learning · Computer Science 2025-05-07 Yihang Wang , Chris Chi , Aaron R. Dinner

Score-based diffusion models (SBDMs) are powerful amortized samplers for Boltzmann distributions; however, imperfect score estimates bias downstream Monte Carlo estimates. Classical importance sampling (IS) can correct this bias, but…

Machine Learning · Computer Science 2025-11-10 Fengzhe Zhang , Laurence I. Midgley , José Miguel Hernández-Lobato

Sampling from a multimodal distribution is a fundamental and challenging problem in computational science and statistics. Among various approaches proposed for this task, one popular method is Annealed Importance Sampling (AIS). In this…

Computation · Statistics 2024-11-07 Haoxuan Chen , Lexing Ying

Sampling from unnormalized target distributions, e.g.\ Boltzmann distributions $\mu_{\text{target}}(x) \propto \exp(-E(x)/T)$, is fundamental to many scientific applications yet computationally challenging due to complex, high-dimensional…

Machine Learning · Statistics 2026-04-22 Niclas Dern , Lennart Redl , Sebastian Pfister , Marcel Kollovieh , David Lüdke , Stephan Günnemann

Given an unnormalized target distribution we want to obtain approximate samples from it and a tight lower bound on its (log) normalization constant log Z. Annealed Importance Sampling (AIS) with Hamiltonian MCMC is a powerful method that…

Machine Learning · Computer Science 2021-11-02 Tomas Geffner , Justin Domke

Normalizing constant (also called partition function, Bayesian evidence, or marginal likelihood) is one of the central goals of Bayesian inference, yet most of the existing methods are both expensive and inaccurate. Here we develop a new…

Machine Learning · Statistics 2020-07-09 He Jia , Uroš Seljak

Adaptive importance sampling (AIS) methods provide a useful alternative to Markov Chain Monte Carlo (MCMC) algorithms for performing inference of intractable distributions. Population Monte Carlo (PMC) algorithms constitute a family of AIS…

Methodology · Statistics 2023-12-13 Soumyasundar Pal , Antonios Valkanas , Mark Coates

Given a sequence of observations from a discrete-time, finite-state hidden Markov model, we would like to estimate the sampling distribution of a statistic. The bootstrap method is employed to approximate the confidence regions of a…

Computation · Statistics 2009-09-29 Cheng-Der Fuh , Inchi Hu

Diffusion models have shown promising potential for advancing Boltzmann Generators. However, two critical challenges persist: (1) inherent errors in samples due to model imperfections, and (2) the requirement of hundreds of functional…

Machine Learning · Computer Science 2024-09-12 Fengzhe Zhang , Jiajun He , Laurence I. Midgley , Javier Antorán , José Miguel Hernández-Lobato

Reinforcement learning (RL) for large language models (LLMs) is dominated by the cost of rollout generation, which has motivated the use of low-precision rollouts (e.g., FP8) paired with a BF16 trainer to improve throughput and reduce…

Machine Learning · Statistics 2026-05-15 Jiajun Zhou , Wei Shao , Lingchao Zheng , Yuwei Fan , Ngai Wong

Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann Generators tackle this problem by pairing a generative model, capable of exact likelihood computation, with…

Machine Learning · Computer Science 2025-12-11 Danyal Rehman , Tara Akhound-Sadegh , Artem Gazizov , Yoshua Bengio , Alexander Tong

This paper is concerned with Bayesian inference when the likelihood is analytically intractable but can be unbiasedly estimated. We propose an annealed importance sampling procedure for estimating expectations with respect to the posterior.…

Methodology · Statistics 2014-02-26 M. -N. Tran , C. Strickland , M. K. Pitt , R. Kohn

Differentiable annealed importance sampling (DAIS), proposed by Geffner & Domke (2021) and Zhang et al. (2021), allows optimizing over the initial distribution of AIS. In this paper, we show that, in the limit of many transitions, DAIS…

Machine Learning · Statistics 2024-08-12 Johannes Zenn , Robert Bamler