Parameter Selection in Gaussian Process Interpolation: An Empirical Study of Selection Criteria

SIAM/ASA Journal on Uncertainty Quantification, Volume 11, Issue 4, Page 1308-1328, December 2023.
Abstract. This article revisits the fundamental problem of parameter selection for Gaussian process interpolation. By choosing the mean and the covariance functions of a Gaussian process within parametric families, the user obtains a family of Bayesian procedures to perform predictions about the unknown function and must choose a member of the family that will hopefully provide good predictive performances. We base our study on the general concept of scoring rules, which provides an effective framework for building leave-one-out selection and validation criteria and a notion of extended likelihood criteria based on an idea proposed by Fasshauer et al. [“Optimal” scaling and stable computation of meshfree kernel methods, 2009], which makes it possible to recover standard selection criteria, such as the generalized cross-validation criterion. Under this setting, we empirically show on several test problems of the literature that the choice of an appropriate family of models is often more important than the choice of a particular selection criterion (e.g., the likelihood versus a leave-one-out selection criterion). Moreover, our numerical results show that the regularity parameter of a Matérn covariance can be selected effectively by most selection criteria.