Optimizing molecules using efficient queries from property evaluations
Samuel C. Hoffman, Vijil Chenthamarakshan, Kahini Wadhawan, Pin‐Yu Chen, Payel Das
Topics & Concepts
Computer scienceBenchmark (surveying)Property (philosophy)ScalabilityConsistency (knowledge bases)Set (abstract data type)Similarity (geometry)Function (biology)AutoencoderMathematical optimizationTheoretical computer scienceArtificial intelligenceMathematicsDeep learningDatabaseBiologyImage (mathematics)GeographyPhilosophyEpistemologyEvolutionary biologyGeodesyProgramming languageComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemical Synthesis and Analysis