Out-of-the-box deep learning prediction of pharmaceutical properties by broadly learned knowledge-based molecular representations
Wan Xiang Shen, Xian Zeng, Feng Zhu, Ya li Wang, Qin Chu, Ying Tan, Yu Yang Jiang, Yu Chen
Topics & Concepts
Deep learningComputer scienceArtificial intelligenceFeature learningFeature (linguistics)Fingerprint (computing)Benchmark (surveying)CheminformaticsExploitMachine learningArtificial neural networkGraphDeep neural networksChemistryTheoretical computer scienceLinguisticsGeodesyGeographyPhilosophyComputer securityComputational chemistryComputational Drug Discovery MethodsMachine Learning in Materials ScienceMetabolomics and Mass Spectrometry Studies