Two-for-one: diffusion models and force fields for coarse-grained molecular dynamics

In this work I will cover work from the Microsoft Research AI4Science team on the use of score-based generative modeling for coarse-graining (CG) molecular dynamics simulations. By training a diffusion model on protein structures from molecular dynamics simulations we show that its score function approximates a force field that can directly be used to simulate CG molecular dynamics. While having a vastly simplified training setup compared to previous work, we demonstrate that our approach leads to improved performance across several small- to medium-sized protein simulations, reproducing the CG equilibrium distribution, and preserving dynamics of all-atom simulations such as protein folding events.