Large-scale chemical language representations capture molecular structure and properties
Jerret Ross, Brian Belgodere, Vijil Chenthamarakshan, Inkit Padhi, Youssef Mroueh, Payel Das
Topics & Concepts
Computer scienceChemical spaceLanguage modelArtificial intelligenceMolecular graphTransformerMachine learningNatural language processingEncoderFeature learningNatural languageGraphDrug discoveryTheoretical computer scienceChemistryVoltageQuantum mechanicsBiochemistryOperating systemPhysicsComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics