Multi-Step Budgeted Bayesian Optimization with Unknown Evaluation Costs

Bayesian optimization (BO) is a sample-efficient approach to optimizing costly-to-evaluate black-box functions. Most BO methods ignore how evaluation costs may vary over the optimization domain. However, these costs can be highly heterogeneous and are often unknown in advance in many practical settings, such as hyperparameter tuning of machine learning algorithms or physics-based simulation optimization. Moreover, those few existing methods that acknowledge cost heterogeneity do not naturally accommodate a budget constraint on the total evaluation cost. This combination of unknown costs and a budget constraint introduces a new dimension to the exploration-exploitation trade-off, where learning about the cost incurs a cost itself. Existing methods do not reason about the various trade-offs of this problem in a principled way, leading often to poor performance. We formalize this claim by proving that the expected improvement and the expected improvement per unit of cost, arguably the two most widely used acquisition functions in practice, can be arbitrarily inferior with respect to the optimal non-myopic policy. To overcome the shortcomings of existing approaches, we propose the budgeted multi-step expected improvement, a non-myopic acquisition function that generalizes classical expected improvement to the setting of heterogeneous and unknown evaluation costs. We show that our acquisition function outperforms existing methods in a variety of synthetic and real problems.