Molecular contrastive learning of representations via graph neural networks
Yuyang Wang, Jianren Wang, Zhonglin Cao, Amir Barati Farimani
Topics & Concepts
Molecular graphComputer scienceChemical spaceArtificial neural networkArtificial intelligenceGraphDifferentiable functionMachine learningCheminformaticsAutoencoderTheoretical computer scienceDrug discoveryMathematicsChemistryComputational chemistryMathematical analysisBiochemistryComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics