Kolmogorov-Chapman映射:无轨迹学习用于模拟分子动力学
Kolmogorov-Chapman Maps: Trajectory-Free Learning for Simulating Molecular Dynamics
Majdi Hassan, Marta Skreta, Dominique Beaini, Kirill Neklyudov
AI 速读 基于摘要
提出KC-Maps,仅用无轨迹边缘样本和已知漂移扩散系数学习SDE转移核,在肽分子动力学模拟中作者报告其GPU小时数优于经典方法。
cs.LG
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Stochastic differential equations (SDEs) describe stochastic processes across a wide range of scientific domains, including physics, biology, and finance. Although individual numerical integration steps are inexpensive, observing meaningful events or transitions can require millions of sequential steps, resulting in substantial wall-clock simulation time and poor hardware utilization. Deep learning offers an alternative by amortizing many integration steps into a single neural network forward pass, potentially enabling much faster simulation. However, existing supervised approaches typically require long simulated trajectory data, which restricts their applicability. In this work, we introduce Kolmogorov-Chapman Maps (KC-Maps), a method for learning the transition kernel of an SDE that relies only on the trajectory-free marginal samples together with the known drift and diffusion coefficients. Given an initial time and state of a process, KC-Maps models its distribution integrated to any given time, corresponding to the weak solution of the SDE. To recover the correct dynamics, KC-Maps satisfies two key properties: (i) it satisfies the boundary conditions, which we incorporate directly into the neural network architecture, and (ii) it respects the Kolmogorov--Chapman equation, which provides an efficient training objective. We empirically demonstrate that KC-Maps learns to integrate the dynamics of peptide molecular systems and outperforms classical molecular dynamics in terms of GPU-hours.