Bridging Stochastic Flow Maps and Boltzmann Generators with Normalizing Flows

arXiv:2609.31978 · stat.ML, cs.LG · Submitted 2026-09-25 · Read on arXiv

stat.ML, cs.LG

Submitted: 2026-09-25

Updated: 2026-09-25

Comments: Under review

License: http://creativecommons.org/licenses/by/4.0/

The gist: Generating independent, equilibrium samples of molecular systems at scale remains a central obstacle in computational statistical mechanics.

Terminology

Abstract

Generating independent, equilibrium samples of molecular systems at scale remains a central obstacle in computational statistical mechanics. Boltzmann Generators address this by pairing a generative model with importance sampling to obtain consistent samples from the target distribution. We introduce Normalizing Flow Flow Maps (NF squared M), which combines the strengths of recent stochastic flow maps with the tractability of classic normalizing flows to build a Boltzmann Generator. Unlike most methods, which correct the generative model only at the end, NF squared M reweighs each denoising transition as generation proceeds, avoiding wasted compute on trajectories that are ultimately discarded. At each denoising step, a conditional normalizing flow proposes clean configurations given the current noisy state (a simpler task than sampling directly from the target) and its exact likelihood enables correcting each proposal toward the true denoising transition of the target Boltzmann distribution. This is in contrast to most existing methods, whose likelihoods are approximate or expensive to evaluate, undermining the statistical reliability of the correction. We establish consistency of the corrected transitions and bound how approximation errors propagate through the sampling chain. We evaluate NF squared M on peptide systems, demonstrating improved sampling efficiency and sample quality.

Sources

Related papers