Weighted Euclidean Distance Matrices over Mixed Continuous and Categorical Inputs for Gaussian Process Models

Abstract

Gaussian Process (GP) models are widely utilized as surrogate models in scientific and engineering fields. However, standard GP models are limited to continuous variables due to the difficulties in establishing correlation structures for categorical variables. To overcome this limitation, we introduce **WE**ighted Euclidean distance matrices **G**aussian **P**rocess (WEGP). WEGP constructs the kernel function for each categorical input by estimating the Euclidean distance matrix (EDM) among all categorical choices of this input. The EDM is represented as a linear combination of several predefined base EDMs, each scaled by a positive weight. The weights, along with other kernel hyperparameters, are inferred using a fully Bayesian framework. We analyze the predictive performance of WEGP theoretically. Numerical experiments validate the accuracy of our GP model, and by WEGP, into Bayesian Optimization (BO), we achieve superior performance on both synthetic and real-world optimization problems. The code is available at: https://github.com/pmy0124nus/WEGP.