One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions

General parameters are highly desirable in the natural sciences - e.g., chemical reaction conditions that enable high yields across a range of related transformations. This has a significant practical impact since those general parameters can be transferred to related tasks without the need for laborious and time-intensive re-optimization. While Bayesian optimization (BO) is widely applied to find optimal parameter sets for specific tasks, it has remained underused in experiment planning towards such general optima. In this work, we consider the real-world problem of condition optimization for chemical reactions to study how performing generality-oriented BO can accelerate the identification of general optima, and whether these optima also translate to unseen examples. This is achieved through a careful formulation of the problem as an optimization over curried functions, as well as systematic evaluations of generality-oriented strategies for optimization tasks on real-world experimental data. We find that for generality-oriented optimization, simple myopic optimization strategies that decouple parameter and task selection perform comparably to more complex ones, and that effective optimization is merely determined by an effective exploration of both parameter and task space.

BoTier: Multi-Objective Bayesian Optimization with Tiered Composite Objectives

Scientific optimization problems are usually concerned with balancing multiple competing objectives, which come as preferences over both the outcomes of an experiment (e.g. maximize the reaction yield) and the corresponding input parameters (e.g. minimize the use of an expensive reagent). Typically, practical and economic considerations define a hierarchy over these objectives, which must be reflected in algorithms for sample-efficient experiment planning. Herein, we introduce BoTier, a composite objective that can flexibly represent a hierarchy of preferences over both experiment outcomes and input parameters. We provide systematic benchmarks on synthetic and real-life surfaces, demonstrating the robust applicability of BoTier across a number of use cases. Importantly, BoTier is implemented in an auto-differentiable fashion, enabling seamless integration with the BoTorch library, thereby facilitating adoption by the scientific community.