An Inversion-Free Estimating Equations Approach for Gaussian Process Models

Abstract

One of the scalability bottlenecks for the large-scale usage of Gaussian processes is the computation of the maximum likelihood estimates of the parameters of the covariance matrix. The classical approach requires a Cholesky factorization of the dense covariance matrix for each optimization iteration. In this work, we present an estimating equations approach for the parameters of zero-mean Gaussian processes. The distinguishing feature of this approach is that no linear system needs to be solved with the covariance matrix. Our approach requires solving an optimization problem for which the main computational expense for the calculation of its objective and gradient is the evaluation of traces of products of the covariance matrix with itself and with its derivatives. For many problems, this is an O(nlog n) effort, and it is always no larger than O(n2). We prove that when the covariance matrix has a bounded condition number, our approach has the same convergence rate as does maximum likelihood in that the Godambe information matrix of the resulting estimator is at least as large as a fixed fraction of the Fisher information matrix. We demonstrate the effectiveness of the proposed approach on two synthetic examples, one of which involves more than 1 million data points.