Batch Bayesian Optimization via Local Penalization

The popularity of Bayesian optimization methods for efficient exploration of parameter spaces has lead to a series of papers applying Gaussian processes as surrogates in the optimization of functions. However, most proposed approaches only allow the exploration of the parameter space to occur sequentially. Often, it is desirable to simultaneously propose batches of parameter values to explore. This is particularly the case when large parallel processing facilities are available. These facilities could be computational or physical facets of the process being optimized. E.g. in biological experiments many experimental set ups allow several samples to be simultaneously processed. Batch methods, however, require modeling of the interaction between the evaluations in the batch, which can be expensive in complex scenarios. We investigate a simple heuristic based on an estimate of the Lipschitz constant that captures the most important aspect of this interaction (i.e. local repulsion) at negligible computational overhead. The resulting algorithm compares well, in running time, with much more elaborate alternatives. The approach assumes that the function of interest, $f$, is a Lipschitz continuous function. A wrap-loop around the acquisition function is used to collect batches of points of certain size minimizing the non-parallelizable computational effort. The speed-up of our method with respect to previous approaches is significant in a set of computationally expensive experiments.Comment: 11 pages, 10 figure

Parallel Gaussian Process Optimization with Upper Confidence Bound and Pure Exploration

In this paper, we consider the challenge of maximizing an unknown function f for which evaluations are noisy and are acquired with high cost. An iterative procedure uses the previous measures to actively select the next estimation of f which is predicted to be the most useful. We focus on the case where the function can be evaluated in parallel with batches of fixed size and analyze the benefit compared to the purely sequential procedure in terms of cumulative regret. We introduce the Gaussian Process Upper Confidence Bound and Pure Exploration algorithm (GP-UCB-PE) which combines the UCB strategy and Pure Exploration in the same batch of evaluations along the parallel iterations. We prove theoretical upper bounds on the regret with batches of size K for this procedure which show the improvement of the order of sqrt{K} for fixed iteration cost over purely sequential versions. Moreover, the multiplicative constants involved have the property of being dimension-free. We also confirm empirically the efficiency of GP-UCB-PE on real and synthetic problems compared to state-of-the-art competitors