Retrospective on a decade of machine learning for chemical discovery
O. Anatole von Lilienfeld, Kieron Burke
Abstract
Over the last decade, we have witnessed the emergence of ever more machine learning applications in all aspects of the chemical sciences. Here, we highlight specific achievements of machine learning models in the field of computational chemistry by considering selected studies of electronic structure, interatomic potentials, and chemical compound space in chronological order.
Topics & Concepts
Chemical spaceComputer scienceField (mathematics)Data scienceDrug discoveryArtificial intelligenceMachine learningBioinformaticsBiologyMathematicsPure mathematicsMachine Learning in Materials ScienceComputational Drug Discovery MethodsVarious Chemistry Research Topics