QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction
Chiakang Hung, Giuseppina Gini
Topics & Concepts
Quantitative structure–activity relationshipComputer scienceConvolutional neural networkArtificial intelligenceBayesian networkMolecular graphArtificial neural networkMachine learningRepresentation (politics)GraphBayesian probabilityMolecular descriptorAdjacency matrixAdjacency listData miningAlgorithmTheoretical computer sciencePolitical scienceLawPoliticsComputational Drug Discovery MethodsMachine Learning in Materials ScienceMetabolomics and Mass Spectrometry Studies