Optimization of hyperparameters of Gaussian process regression with the help of a low-order high-dimensional model representation: application to a potential energy surface
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Publication:2679251
DOI10.1007/s10910-022-01407-xMaRDI QIDQ2679251
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
potential energy surface; Gaussian process regression; high-dimensional model representation; hyperparameter optimization; scarce data
62G08: Nonparametric regression and quantile regression
62J05: Linear regression; mixed models
62J02: General nonlinear regression
81V55: Molecular physics