Abstract

Machine learning is an attractive paradigm to circumvent difficulties associated with the development and optimization of force-field parameters. In this study, a deep neural network (DNN) is used to study the inverse problem of the liquid-state theory, in particular, to obtain the relation between the radial distribution function (RDF) and the Lennard-Jones (LJ) potential parameters at various thermodynamic states. Using molecular dynamics (MD), many observables, including RDF, are determined once the interatomic potential is specified. However, the inverse problem (parametrization of the potential for a specific RDF) is not straightforward. Here we present a framework integrating DNN with big data from 1.5 TB of MD trajectories with a cumulative simulation time of 52 μs for 26 000 distinct systems to predict LJ potential parameters. Our results show that DNN is successful not only in the parametrization of the atomic LJ liquids but also in parametrizing the LJ potential for coarse-grained models of simple multiatom molecules.

Original languageEnglish (US)
Pages (from-to)1242-1250
Number of pages9
JournalJournal of Physical Chemistry Letters
Volume10
Issue number6
DOIs
StatePublished - Mar 21 2019

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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