Bayesian Optimization of Function Networks

Part of Advances in Neural Information Processing Systems 34 pre-proceedings (NeurIPS 2021)

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Raul Astudillo, Peter Frazier


We consider Bayesian optimization of the output of a network of functions, where each function takes as input the output of its parent nodes, and where the network takes significant time to evaluate. Such problems arise, for example, in reinforcement learning, engineering design, and manufacturing. While the standard Bayesian optimization approach observes only the final output, our approach delivers greater query efficiency by leveraging information that the former ignores: intermediate output within the network. This is achieved by modeling the nodes of the network using Gaussian processes and choosing the points to evaluate using, as our acquisition function, the expected improvement computed with respect to the implied posterior on the objective. Although the non-Gaussian nature of this posterior prevents computing our acquisition function in closed form, we show that it can be efficiently maximized via sample average approximation. In addition, we prove that our method is asymptotically consistent, meaning that it finds a globally optimal solution as the number of evaluations grows to infinity, thus generalizing previously known convergence results for the expected improvement. Notably, this holds even though our method might not evaluate the domain densely, instead leveraging problem structure to leave regions unexplored. Finally, we show that our approach dramatically outperforms standard Bayesian optimization methods in several synthetic and real-world problems.