DEQuify your force field: More efficient simulations using deep equilibrium models

Andreas Burger, Luca Thiede, Alan Aspuru-Guzik, Nandita Vijaykumar

Submission Track: Full Paper

Submission Category: AI-Guided Design

Keywords: Machine Learning Force Fields, Deep Equilibrium Models, Molecular Dynamics

TL;DR: We adapt deep equilibrium models for machine learning force fields to achieve better accuracy and speed in molecular dynamics simulations.

Abstract:

Machine learning force fields show great promise in enabling more accurate molecular dynamics simulations compared to manually derived ones.
Much of the progress in recent years was driven by exploiting prior knowledge about physical systems, in particular symmetries under rotation, translation and reflections. In this paper, we argue that there is another piece of important prior information that thus far hasn't been explored: Simulating a molecular system is necessarily continuous, and successive states are therefore extremely similar. Our contribution is to show that we can exploit this information by recasting an state-of-the-art equivariant base model as a deep equilibrium model. This allows us to recycling intermediate neural network features from previous time steps, enabling us to improve both accuracy and speed by $10\%-20\%$ on the MD17, MD22, and OC20 200k datasets, compared to the non-DEQ base model. The training is also much more memory efficient, allowing us to train more expressive models on larger systems.

Submission Number: 41