Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory

Derek P Metcalf; Alexios Koutsoukas; Steven A Spronk; Brian L Claus; Deborah A Loughney; Stephen R Johnson; Daniel L Cheney; C David Sherrill

doi:10.1063/1.5142636

Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory

J Chem Phys. 2020 Feb 21;152(7):074103. doi: 10.1063/1.5142636.

Authors

Derek P Metcalf¹, Alexios Koutsoukas², Steven A Spronk², Brian L Claus², Deborah A Loughney², Stephen R Johnson², Daniel L Cheney², C David Sherrill¹

Affiliations

¹ Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
² Molecular Structure and Design, Bristol-Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA.

PMID: 32087645
DOI: 10.1063/1.5142636

Abstract

Accurate prediction of intermolecular interaction energies is a fundamental challenge in electronic structure theory due to their subtle character and small magnitudes relative to total molecular energies. Symmetry adapted perturbation theory (SAPT) provides rigorous quantum mechanical means for computing such quantities directly and accurately, but for a computational cost of at least O(N⁵), where N is the number of atoms. Here, we report machine learned models of SAPT components with a computational cost that scales asymptotically linearly, O(N). We use modified multi-target Behler-Parrinello neural networks and specialized intermolecular symmetry functions to address the idiosyncrasies of the intermolecular problem, achieving 1.2 kcal mol^-1 mean absolute errors on a test set of hydrogen bound complexes including structural data extracted from the Cambridge Structural Database and Protein Data Bank, spanning an interaction energy range of 20 kcal mol^-1. Additionally, we recover accurate predictions of the physically meaningful SAPT component energies, of which dispersion and induction/polarization were the easiest to predict and electrostatics and exchange-repulsion are the most difficult.