Molecular Dynamics Properties without the Full Trajectory: A Denoising Autoencoder Network for Properties of Simple Liquids.

Abstract

Molecular dynamics (MD) simulation is a popularly used computational tool to compute microscopic and macroscopic properties of a variety of systems including liquids, solids, biological systems, etc. To determine properties of atomic systems to a good level of accuracy with minimal noise or fluctuation, MD simulations are performed over a long time ranging from a few nanoseconds to several tens to hundreds of nanoseconds depending on the system and the properties of interest. In this study, by considering simple liquids, we explore the feasibility of significantly reducing the MD simulation time to compute various properties of monatomic systems such as the structure, pressure, and isothermal compressibility. To do so, extensive MD simulations are performed on 12 000 distinct Lennard-Jones systems at various thermodynamic states. Then, a deep denoising autoencoder network is trained to take the radial distribution function (RDF) from a single snapshot of a Lennard-Jones liquid to compute the mean, temporally averaged RDF. We show that the method is successful in the prediction of RDF and other properties such as the pressure and isothermal compressibility that can be computed based on the RDF not only for Lennard-Jones liquids at various thermodynamic states but also for various simple liquids described by exponential, Yukawa, and inverse-power-law pair potentials.