Efficient and Scalable Batch Bayesian Optimization Using K-Means

We present K-Means Batch Bayesian Optimization (KMBBO), a novel batch sampling algorithm for Bayesian Optimization (BO). KMBBO uses unsupervised learning to efficiently estimate peaks of the model acquisition function. We show in empirical experiments that our method outperforms the current state-of-the-art batch allocation algorithms on a variety of test problems including tuning of algorithm hyper-parameters and a challenging drug discovery problem. In order to accommodate the real-world problem of high dimensional data, we propose a modification to KMBBO by combining it with compressed sensing to project the optimization into a lower dimensional subspace. We demonstrate empirically that this 2-step method outperforms algorithms where no dimensionality reduction has taken place.