AI-enhanced chemical paradigm: From molecular graphs to accurate prediction and mechanism
Zhi Huang, Yu Jiang, Yu Jiang, Wei He, Jie Yu, Jie Yu, Siwei Deng, Chun Yang, Weiwei Zhu, Xiao Shao
Topics & Concepts
Molecular graphQuantitative structure–activity relationshipChemical spaceArtificial intelligenceMolecular descriptorComputer scienceArtificial neural networkIntramolecular forceBayesian networkBiological systemGraphMachine learningChemistryTheoretical computer scienceDrug discoveryBiochemistryStereochemistryBiologyMachine Learning in Materials ScienceComputational Drug Discovery MethodsElectrochemical Analysis and Applications