Litcius/Paper detail

Molecular contrastive learning of representations via graph neural networks

Yuyang Wang, Jianren Wang, Zhonglin Cao, Amir Barati Farimani

2022Nature Machine Intelligence801 citationsDOIOpen Access PDF

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