Race to the bottom: Bayesian optimisation for chemical problems
Yifan Wu, Aron Walsh, Alex M. Ganose
Abstract
Bayesian optimisation can navigate complex parameter spaces by iteratively selecting experiments to balance exploration with exploitation. Here, we outline the successes and challenges of Bayesian optimisation for molecular and materials discovery.
Topics & Concepts
Race (biology)Bayesian probabilityRace to the bottomComputer scienceSociologyArtificial intelligenceEconomicsGender studiesIncentiveMicroeconomicsMachine Learning in Materials ScienceMachine Learning and AlgorithmsProcess Optimization and Integration