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Molecular image-convolutional neural network (CNN) assisted QSAR models for predicting contaminant reactivity toward OH radicals: Transfer learning, data augmentation and model interpretation

Shifa Zhong, Jiajie Hu, Xiong Yu, Huichun Zhang

2020Chemical Engineering Journal116 citationsDOI

Topics & Concepts

Convolutional neural networkMean squared errorArtificial intelligenceTransfer of learningQuantitative structure–activity relationshipApplicability domainRobustness (evolution)Pattern recognition (psychology)Computer scienceMolecular descriptorArtificial neural networkMachine learningBiological systemChemistryMathematicsStatisticsGeneBiochemistryBiologyComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemistry and Chemical Engineering
Molecular image-convolutional neural network (CNN) assisted QSAR models for predicting contaminant reactivity toward OH radicals: Transfer learning, data augmentation and model interpretation | Litcius