Large-scale chemical language models for accurate and interpretable prediction of reactivity and toxicity
Zhi Huang, Yu Jiang, Jiang Yu, Wei He, Jie Yu, Jie Yu, Siwei Deng, Yinying Jiang, Chun Yang, Weiwei Zhu, Yi Wu, Xiufeng Liu
Topics & Concepts
Chemical spaceReactivity (psychology)Computer scienceQuantum chemicalProcess safetySimilarity (geometry)Molecular descriptorProcess (computing)Chemical processHazardChemical reactionMachine learningChemical similarityBiological systemChemistryBiochemical engineeringApplicability domainArtificial intelligenceChemical toxicityQuantitative structure–activity relationshipComputational chemistryAmes testReaction rate constantData miningQuantum chemistryHydroxyl radicalTraining setHazard analysisChemical safetyTest dataRange (aeronautics)Manifold (fluid mechanics)Poison controlMathematical modelConstant (computer programming)Machine Learning in Materials ScienceComputational Drug Discovery MethodsChemistry and Chemical Engineering