arXiv Machine Learning

Diffusion-warm sampling of the XY model enables fast thermalization at scale

arXiv:2606. 30773v1 Announce Type: cross Abstract: We introduce a novel technique for scalable sampling of spin-system states with continuous symmetries using diffusion models.

arXiv Machine Learning
Aug 11

Efficient identification of critical regions via Flow Matching-based Monte Carlo initialization

arXiv:2508. 15318v5 Announce Type: replace-cross Abstract: Markov chain Monte Carlo (MCMC) is a standard tool for studying many-body systems, but its practical cost can become substantial, especially when simulations must be repeated across temperatures and lattice sizes or near transition regions where equilibration becomes increasingly difficult.

By Qian-Rui Lee, Daw-Wei Wang
arXiv AI
Jun 30

Enhanced Diffusion Sampling: Efficient Rare Event Sampling and Free Energy Calculation with Diffusion Models

arXiv:2602. 16634v2 Announce Type: replace-cross Abstract: The rare-event sampling problem has long been the central limiting factor in molecular dynamics (MD), especially in biomolecular simulation.

By Yu Xie, Ludwig Winkler, Lixin Sun, Sarah Lewis, Adam E. Foster, Jos\'e Jim\'enez Luna, Tim Hempel, Michael Gastegger, Yaoyi Chen, Iryna Zaporozhets, Cecilia Clementi, Christopher M. Bishop, Frank No\'e
Hugging Face Trending Papers
Jul 8

Gradient-free Riemannian Langevin Sampler

We address the problem of efficiently sampling multimodal probability distributions, where standard Markov Chain Monte Carlo methods often suffer from poor mixing and mode trapping. To mitigate these issues, we propose Gradient-free Riemannian Langevin Sampler (GRiLS), a novel proposal that improves exploration without requiring gradient evaluations of the target density.