A comprehensive comparison of molecular feature representations for use in predictive modeling
Tomaž Stepišnik, Blaž Škrlj, Jörg Wicker, Dragi Kocev
Topics & Concepts
Computer scienceBenchmark (surveying)Feature (linguistics)Molecular descriptorArtificial intelligenceMolecular graphMachine learningGraphArtificial neural networkPattern recognition (psychology)Data miningQuantitative structure–activity relationshipTheoretical computer scienceLinguisticsGeodesyPhilosophyGeographyComputational Drug Discovery MethodsMachine Learning in Materials ScienceVarious Chemistry Research Topics