Optimization of hyperparameters of Gaussian process regression with the help of a low-order high-dimensional model representation: application to a potential energy surface

DOI10.1007/s10910-022-01407-xMaRDI QIDQ2679251

Sergei Manzhos, Manabu Ihara

Publication date: 19 January 2023

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-022-01407-x

zbMATH Keywords

potential energy surface; Gaussian process regression; high-dimensional model representation; hyperparameter optimization; scarce data

Mathematics Subject Classification ID

62G08: Nonparametric regression and quantile regression

62J05: Linear regression; mixed models

62J02: General nonlinear regression

81V55: Molecular physics