Bridging quantum mechanics to liquid properties via a universal organic force field.

Abstract

Molecular dynamics simulations are essential tools for unraveling atomic-level insights into the structure and behavior of condensed-phase systems. However, the universal and accurate prediction of macroscopic properties based on quantum mechanical calculations remains a significant challenge, often hindered by the trade-off between computational cost and simulation accuracy. Here we present ByteFF-Pol, a polarizable force field parameterized by a graph neural network and trained exclusively on high-level quantum mechanical data. By leveraging physically-motivated force field forms and training strategies, ByteFF-Pol predicts thermodynamic and transport properties for a wide range of small-molecule liquids and electrolytes with high accuracy, surpassing current classical and machine learning force fields. This ability to make predictions without system-specific training bridges the gap between microscopic calculations and macroscopic liquid properties, enabling the exploration of previously intractable chemical spaces. This advancement enables the precise design of new electrolytes and custom-tailored solvents, establishing a robust foundation for data-driven materials discovery.