FES-FM: Free Energy Surface Sampling via Reduced Flow Matching
Sampling the distribution of collective variables (CVs) and estimating the associated free energy surface are crucial problems in statistical physics, as they underpin a better understanding of chemical reactions and conformational transitions. Traditional methods usually rely on simulations in high-dimensional configuration space and project the resulting configurations onto the CV space. To improve sampling speed, we propose FES-FM, a reduced flow matching (FM) method for free energy surface (FES) sampling. We train a dynamical transport map in the CV space, thereby enabling direct sampling of CV distributions and reconstruction of the corresponding free energy surface. For many-particl...
| Authors | Zichen Liu, Tiejun Li |
|---|---|
| Primary category | cs.LG |
| Published | 1 May 2026 |
| Last updated at source | 22 July 2026 |
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