Neural Network for Principle of Least Action

J Chem Inf Model. 2022 Jul 25;62(14):3346-3351. doi: 10.1021/acs.jcim.2c00515. Epub 2022 Jul 5.

Abstract

The principle of least action is the cornerstone of classical mechanics, theory of relativity, quantum mechanics, and thermodynamics. Here, we describe how a neural network (NN) learns to find the trajectory for a Lennard-Jones (LJ) system that maintains balance in minimizing the Onsager-Machlup (OM) action and maintaining the energy conservation. The phase-space trajectory thus calculated is in excellent agreement with the corresponding results from the "ground-truth" molecular dynamics (MD) simulation. Furthermore, we show that the NN can easily find structural transformation pathways for LJ clusters, for example, the basin-hopping transformation of an LJ38 from an incomplete Mackay icosahedron to a truncated face-centered cubic octahedron. Unlike MD, the NN computes atomic trajectories over the entire temporal domain in one fell swoop, and the NN time step is a factor of 20 larger than the MD time step. The NN approach to OM action is quite general and can be adapted to model morphometrics in a variety of applications.

Publication types

  • Review
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Biophysical Phenomena
  • Molecular Dynamics Simulation*
  • Neural Networks, Computer*
  • Thermodynamics