Bayesian Kernelized Tensor Factorization as Surrogate for Bayesian Optimization

Bayesian optimization (BO) primarily uses Gaussian processes (GP) as the key surrogate model, mostly with a simple stationary and separable kernel function such as the squared-exponential kernel with automatic relevance determination (SE-ARD). However, such simple kernel specifications are deficient in learning functions with complex features, such as being nonstationary, nonseparable, and multimodal. Approximating such functions using a local GP, even in a low-dimensional space, requires a large number of samples, not to mention in a high-dimensional setting. In this paper, we propose to use Bayesian Kernelized Tensor Factorization (BKTF) -- as a new surrogate model -- for BO in a D-dimensional Cartesian product space. Our key idea is to approximate the underlying D-dimensional solid with a fully Bayesian low-rank tensor CP decomposition, in which we place GP priors on the latent basis functions for each dimension to encode local consistency and smoothness. With this formulation, information from each sample can be shared not only with neighbors but also across dimensions. Although BKTF no longer has an analytical posterior, we can still efficiently approximate the posterior distribution through Markov chain Monte Carlo (MCMC) and obtain prediction and full uncertainty quantification (UQ). We conduct numerical experiments on both standard BO test functions and machine learning hyperparameter tuning problems, and our results show that BKTF offers a flexible and highly effective approach for characterizing complex functions with UQ, especially in cases where the initial sample size and budget are severely limited.