Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials

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Abstract

The theoretical investigation of gas adsorption, storage, separation, diffusion, and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In this article, a new algorithm is presented, specifically developed for gas transport phenomena, which allows for a highly cost-effective determination of molecular potential energy surfaces. It is based on a symmetry-enhanced version of Gaussian process regression with embedded gradient information and employs an active learning strategy to keep the number of single point evaluations as low as possible. The performance of the algorithm is tested for a selection of gas sieving scenarios on porous, N-functionalized graphene and for the intermolecular interaction of CH4 and N2.

Original languageEnglish
Article number014115
JournalThe Journal of Chemical Physics
Volume159
Issue number1
DOIs
Publication statusE-pub ahead of print - 7 Jul 2023

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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