Rectangularization of Gaussian process regression for optimization of hyperparameters

Sergei Manzhos, Manabu Ihara

Published 2021-12-05, updated 2022-09-20Version 2

Gaussian process regression (GPR) is a powerful machine learning method which has recently enjoyed wider use, in particular in physical sciences. In its original formulation, GPR uses a square matrix of covariances among training data and can be viewed as linear regression problem with equal numbers of training data and basis functions. When data are sparse, avoidance of overfitting and optimization of hyperparameters of GPR are difficult, in particular in high-dimensional spaces where the data sparsity issue cannot practically be resolved by adding more data. Optimal choice of hyperparameters, however, determines success or failure of the application of the GPR method. We show that parameter optimization is facilitated by rectangularization of the defining equation of GPR. On the example of a 15-dimensional molecular potential energy surface we demonstrate that this approach allows effective hyperparameter tuning even with very sparse data.