A Scalable Graph Neural Network Method for Developing an Accurate Force Field of Large Flexible Organic Molecules
Xufei Wang, Yuanda Xu, Han Zheng, Kuang Yu
Abstract
An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accurate correlated wave function (CW) methods scale poorly with system size, so this poses a great challenge to the development of an extendible ab initio force field for large flexible organic molecules at the CW level of accuracy. In this work, we combine the physics-driven nonbonding potential with a data-driven subgraph neural network bonding model (named sGNN). Tests on polyethylene glycol, polyethene, and their block polymers show that our strategy is highly accurate and robust for molecules of different sizes and chemical compositions. Therefore, one can develop a parameter library of small molecular fragments (with sizes easily accessible to CW methods) and assemble them to predict the energy of large polymers, thus opening a new path to next-generation organic force fields.