Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics Simulation

Computational simulation of chemical and biological systems using ab initio molecular dynamics has been a challenge over decades. Researchers have attempted to address the problem with machine learning and fragmentation-based methods, however the two approaches fail to give a satisfactory description of long-range and many-body interactions, respectively. Inspired by fragmentation-based methods, we propose the Long-Short-Range Message-Passing (LSR-MP) framework as a generalization of the existing equivariant graph neural networks (EGNNs) with the intent to incorporate long-range interactions efficiently and effectively. We apply the LSR-MP framework to the recently proposed ViSNet and demonstrate the state-of-the-art results with up to  error reduction for molecules in MD22 and Chignolin datasets. Consistent improvements to various EGNNs will also be discussed to illustrate the general applicability and robustness of our LSR-MP framework.