Extended DeepILST for Various Thermodynamic States and Applications in Coarse-Graining.

Molecular dynamics (MD) simulations are widely used to obtain the microscopic properties of atomistic systems when the interatomic potential or the coarse-grained potential is known. In many practical situations, however, it is necessary to predict the interatomic or coarse-grained potential, which is a tremendous challenge. Many approaches have been developed to predict the potential parameters based on various techniques, including the relative entropy method, integral equation theory, etc., but these methods lack transferability and are limited to a specific range of thermodynamic states. Recently, data-driven and machine learning approaches have been developed to overcome such limitations. In this study, we expand the range of thermodynamic states used to train deep inverse liquid-state theory (DeepILST), a deep learning framework for solving the inverse problem of liquid-state theory. We also assess the performance of DeepILST in coarse-graining various multiatom molecules and identify the molecular characteristics that affect the coarse-graining performance of DeepILST.