arXiv Machine Learning

Sampling the Schwinger Model with Gauge-Equivariant Diffusion

arXiv:2606. 27481v1 Announce Type: cross Abstract: We present a first study of a diffusion-based approach to accelerated sampling of the $N_f = 2$ lattice Schwinger model.

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
arXiv Machine Learning
Jul 7

Non-Asymptotic Error Bounds for SMC with Biased Proposals: Application to Conditional Diffusion Sampling

arXiv:2607. 04780v1 Announce Type: cross Abstract: Sequential Monte Carlo (SMC) methods are a natural tool for post-hoc conditioning of pretrained generative models, but in many applications the mutation kernels used by the particle system are biased approximations of an ideal Feynman--Kac flow.

By Stanislas Strasman (SU, LPSM), Gabriel Victorino Cardoso (LPSM), Sylvain Le Corff (LPSM), Vincent Lemaire (LPSM), Antonio Ocello
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
Hugging Face Trending Papers
Jun 25

Autoregressive Boltzmann Generators

Efficient sampling of molecular systems at thermodynamic equilibrium is a hallmark challenge in statistical physics. This challenge has driven the development of Boltzmann Generators (BGs), which allow rapid generation of uncorrelated equilibrium samples by combining a generative model with exact likelihoods and an importance sampling correction.