Automating crystal-structure phase mapping by combining deep learning with constraint reasoning
Di Chen, Yiwei Bai, Sebastian Ament, Wenting Zhao, Dan Guevarra, Lan Zhou, Bart Selman, R. B. van Dover, John M. Gregoire, Carla P. Gomes
Topics & Concepts
Computer scienceBottleneckPhase (matter)Artificial intelligenceConstraint (computer-aided design)Deep learningMachine learningChemistryMathematicsEmbedded systemGeometryOrganic chemistryMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyCatalysis and Oxidation Reactions