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Bayesian optimization has emerged as a powerful strategy to accelerate scientific discovery by means of autonomous experimentation. However, expensive measurements are required to accurately estimate materials properties, and can quickly become a hindrance to exhaustive materials discovery campaigns. Here, we introduce Gemini: a data-driven model capable of using inexpensive measurements as proxies for expensive measurements by correcting systematic biases between property evaluation methods. We recommend using Gemini for regression tasks with sparse data and in an autonomous workflow setting where its predictions of expensive to evaluate objectives can be used to construct a more informative acquisition function, thus reducing the number of expensive evaluations an optimizer needs to achieve desired target values. In a regression setting, we showcase the ability of our method to make accurate predictions of DFT calculated bandgaps of hybrid organic-inorganic perovskite materials. We further demonstrate the benefits that Gemini provides to autonomous workflows by augmenting the Bayesian optimizer Phoenics to yeild a scalable optimization framework leveraging multiple sources of measurement. Finally, we simulate an autonomous materials discovery platform for optimizing the activity of electrocatalysts for the oxygen evolution reaction. Realizing autonomous workflows with Gemini, we show that the number of measurements of a composition space comprising expensive and rare metals needed to achieve a target overpotential is significantly reduced when measurements from a proxy composition system with less expensive metals are available.

Multi-fidelity Bayesian Optimization (MFBO) is a promising framework to speed up materials and molecular discovery as sources of information of different accuracies are at hand at increasing cost. Despite its potential use in chemical tasks, there is a lack of systematic evaluation of the many parameters playing a role in MFBO. In this work, we provide guidelines and recommendations to decide when to use MFBO in experimental settings. We investigate MFBO methods applied to molecules and materials problems. First, we test two different families of acquisition functions in two synthetic problems and study the effect of the informativeness and cost of the approximate function. We use our implementation and guidelines to benchmark three real discovery problems and compare them against their single-fidelity counterparts. Our results may help guide future efforts to implement MFBO as a routine tool in the chemical sciences.