On Prediction Properties of Kriging: Uniform Error Bounds and Robustness

Kriging based on Gaussian random fields is widely used in reconstructing unknown functions. The kriging method has pointwise predictive distributions which are computationally simple. However, in many applications one would like to predict for a range of untried points simultaneously. In this work we obtain some error bounds for the (simple) kriging predictor under the uniform metric. It works for a scattered set of input points in an arbitrary dimension, and also covers the case where the covariance function of the Gaussian process is misspecified. These results lead to a better understanding of the rate of convergence of kriging under the Gaussian or the Mat\'ern correlation functions, the relationship between space-filling designs and kriging models, and the robustness of the Mat\'ern correlation functions

Projection Pursuit Gaussian Process Regression

A primary goal of computer experiments is to reconstruct the function given by the computer code via scattered evaluations. Traditional isotropic Gaussian process models suffer from the curse of dimensionality, when the input dimension is high. Gaussian process models with additive correlation functions are scalable to dimensionality, but they are very restrictive as they only work for additive functions. In this work, we consider a projection pursuit model, in which the nonparametric part is driven by an additive Gaussian process regression. The dimension of the additive function is chosen to be higher than the original input dimension. We show that this dimension expansion can help approximate more complex functions. A gradient descent algorithm is proposed to maximize the likelihood function. Simulation studies show that the proposed method outperforms the traditional Gaussian process models

Uncertainty Quantification for Bayesian Optimization

Bayesian optimization is a class of global optimization techniques. It regards the underlying objective function as a realization of a Gaussian process. Although the outputs of Bayesian optimization are random according to the Gaussian process assumption, quantification of this uncertainty is rarely studied in the literature. In this work, we propose a novel approach to assess the output uncertainty of Bayesian optimization algorithms, in terms of constructing confidence regions of the maximum point or value of the objective function. These regions can be computed efficiently, and their confidence levels are guaranteed by newly developed uniform error bounds for sequential Gaussian process regression. Our theory provides a unified uncertainty quantification framework for all existing sequential sampling policies and stopping criteria