基于约化流匹配的自由能面采样方法 / Free Energy Surface Sampling via Reduced Flow Matching
1️⃣ 一句话总结
本文提出了一种名为FES-FM的新方法,通过在集体变量空间训练一个动态传输映射,无需在原始高维空间模拟即可直接高效地采样自由能表面,显著降低计算成本并提升采样精度。
Sampling the free energy surface, namely, the distribution of collective variables (CVs), is a crucial problem in statistical physics, as it underpins a better understanding of chemical reactions and conformational transitions. Traditional methods for free energy surface sampling involve simulation in high-dimensional configuration space and projecting the resulting configurations onto the CV space. To reduce the computational costs of such sampling, we propose FES-FM, a reduced flow matching (FM) method for free energy sampling (FES). We train a dynamical transport map in the CV space, thereby enabling direct sampling of the free energy surface. For many-particle systems, we construct a prior distribution based on the Hessian at a local minimum of the potential, which ensures both rotation-translation invariance and physically meaningful configurations. We evaluate the proposed method across a variety of potential functions and collective variables. Comparative experiments demonstrate that our approach drastically reduces computational costs while delivering superior accuracy per unit sampling time.
基于约化流匹配的自由能面采样方法 / Free Energy Surface Sampling via Reduced Flow Matching
本文提出了一种名为FES-FM的新方法,通过在集体变量空间训练一个动态传输映射,无需在原始高维空间模拟即可直接高效地采样自由能表面,显著降低计算成本并提升采样精度。
源自 arXiv: 2605.00337