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math.OC2022★ 98 cited
Bayesian optimization with known experimental and design constraints for chemistry applications
Riley J. Hickman, Matteo Aldeghi, Florian Häse +1
Optimization strategies driven by machine learning, such as Bayesian optimization, are being explored across experimental sciences as an efficient alternative to traditional design…
math.OC2021★ 47 cited
Golem: An algorithm for robust experiment and process optimization
Matteo Aldeghi, Florian Häse, Riley J. Hickman +2
Numerous challenges in science and engineering can be framed as optimization tasks, including the maximization of reaction yields, the optimization of molecular and materials prope…