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Chemical space is so large that brute force searches for new interesting molecules are infeasible. High-throughput virtual screening via computer cluster simulations can speed up the discovery process by collecting very large amounts of…

Mixture models are flexible tools in density estimation and classification problems. Bayesian estimation of such models typically relies on sampling from the posterior distribution using Markov chain Monte Carlo. Label switching arises…

Applications · Statistics 2014-03-11 Wanchuang Zhu , Yanan Fan

Stochastic gradients have been widely integrated into Langevin-based methods to improve their scalability and efficiency in solving large-scale sampling problems. However, the proximal sampler, which exhibits much faster convergence than…

Machine Learning · Statistics 2024-05-28 Xunpeng Huang , Difan Zou , Yi-An Ma , Hanze Dong , Tong Zhang

Computing the volume of a polytope in high dimensions is computationally challenging but has wide applications. Current state-of-the-art algorithms to compute such volumes rely on efficient sampling of a Gaussian distribution restricted to…

Computation · Statistics 2022-02-22 Augustin Chevallier , Frédéric Cazals , Paul Fearnhead

Polarization-adjusted convolutional (PAC) codes can approach the theoretical bound for block error rate (BLER) performance at short-to-medium codeword length. PAC codes have excellent BLER performance using Monte Carlo (MC) rate-profiles…

Information Theory · Computer Science 2023-04-25 Shirong Jiang , Jiahao Wang , Chunfang Xia , Xiang Li

Restricted Boltzmann Machines are simple and powerful generative models that can encode any complex dataset. Despite all their advantages, in practice the trainings are often unstable and it is difficult to assess their quality because the…

Machine Learning · Computer Science 2023-03-16 Nicolas Béreux , Aurélien Decelle , Cyril Furtlehner , Beatriz Seoane

We deal with accelerating the solution of a sequence of large linear systems solved by preconditioned conjugate gradient method (PCG). The sequence originates from time-stepping within a simulation of an unsteady incompressible flow. We…

Numerical Analysis · Mathematics 2026-02-04 Martin Hanek , Jan Papež , Jakub Šístek

Efficient simulation of nonlinear and dispersive free-surface flows governed by the incompressible Navier-Stokes equations remains a central challenge in ocean and coastal engineering. The computational bottleneck arises from solving a…

Markov Chain Monte Carlo (MCMC) methods are algorithms for sampling probability distributions, commonly applied to the Boltzmann distribution in physical and chemical models such as protein folding and the Ising model. These methods enable…

Quantum Physics · Physics 2025-12-04 Aingeru Ramos , Jose A. Pascual , Javier Navaridas , Ivan Coluzza

Monte Carlo (MC) simulations allowing to describe photons propagation in statistical mixtures represent an interest that goes way beyond the domain of optics, and can cover, e.g., nuclear reactor physics, image analysis or life science just…

Statistical Mechanics · Physics 2023-06-21 Tiziano Binzoni , Alain Mazzolo

Sequential Monte Carlo (SMC) methods are not only a popular tool in the analysis of state space models, but offer an alternative to MCMC in situations where Bayesian inference must proceed via simulation. This paper introduces a new SMC…

Computation · Statistics 2010-05-11 Paul Fearnhead , Benjamin M. Taylor

The scaling behaviour of randomly branched polymers in a good solvent is studied in two to nine dimensions, using as microscopic models lattice animals and lattice trees on simple hypercubic lattices. As a stochastic sampling method we use…

Statistical Mechanics · Physics 2009-11-10 Hsiao-Ping Hsu , Walter Nadler , Peter Grassberger

This paper presents a grid-free simulation algorithm for the fully three-dimensional Vlasov--Poisson system for collisionless electron plasmas. We employ a standard particle method for the numerical approximation of the distribution…

Numerical Analysis · Mathematics 2020-03-06 Torsten Keßler , Sergej Rjasanow , Steffen Weißer

Particle swarm optimization (PSO) is a search algorithm based on stochastic and population-based adaptive optimization. In this paper, a pathfinding strategy is proposed to improve the efficiency of path planning for a broad range of…

Neural and Evolutionary Computing · Computer Science 2022-06-24 David , Budi Adiperdana

Sampling from binary quadratic distributions (BQDs) is a fundamental but challenging problem in discrete optimization and probabilistic inference. Previous work established theoretical guarantees for stochastic localization (SL) in…

Statistics Theory · Mathematics 2025-05-27 Chenguang Wang , Kaiyuan Cui , Weichen Zhao , Tianshu Yu

We study channel simulation and distributed matching, two fundamental problems with several applications to machine learning, using a recently introduced generalization of the standard rejection sampling (RS) algorithm known as Ensemble…

Information Theory · Computer Science 2025-10-08 Buu Phan , Ashish Khisti

A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…

Soft Condensed Matter · Physics 2009-11-11 A. Duncan , R. D. Sedgewick

Sequential Monte Carlo (SMC), or particle filtering, is a popular class of methods for sampling from an intractable target distribution using a sequence of simpler intermediate distributions. Like other importance sampling-based methods,…

Machine Learning · Computer Science 2015-11-18 Shixiang Gu , Zoubin Ghahramani , Richard E. Turner

We study the problem of learning clusters of partially observed linear dynamical systems from multiple input-output trajectories. This setting is particularly relevant when there are limited observations (e.g., short trajectories) from…

Systems and Control · Electrical Eng. & Systems 2025-07-24 Maryann Rui , Munther A. Dahleh

This paper presents a Poisson multi-Bernoulli mixture (PMBM) filter for multi-target filtering based on sensor measurements that are sets of trajectories in the last two-time step window. The proposed filter, the trajectory measurement PMBM…

Signal Processing · Electrical Eng. & Systems 2025-11-25 Marco Fontana , Ángel F. García-Fernández , Simon Maskell