Cost-effective materials discovery: Bayesian optimization across multiple information sources
Henry Herbol, Matthias Poloczek, Paulette Clancy
Abstract
Multi-information source Bayesian optimization and how it can be used to capture relevant information from cheap approximations to accelerate research in the materials sciences.
Topics & Concepts
Bayesian optimizationBayesian probabilityPrior informationComputer scienceData scienceData miningMachine learningArtificial intelligenceMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyComputational Drug Discovery Methods