On the Connection Between Diffusion Models and Molecular Dynamics

원문 초록

Neural Network Potentials (NNPs) have emerged as a powerful tool for modelling atomic interactions with high accuracy and computational efficiency. Recently, denoising diffusion models have shown promise in NNPs by training networks to remove noise added to stable configurations, eliminating the need for force data during training. In this work, we explore the connection between noise and forces by providing a new, simplified mathematical derivation of their relationship. We also demonstrate how a denoising model can be implemented using a conventional MD software package interfaced with a standard NNP architecture. We demonstrate the approach by training a diffusion-based NNP to simulate a coarse-grained lithium chloride solution and employ data duplication to enhance model performance.