Pre-training molecular representation model with spatial geometry for property prediction
Yi-shui Li, Wei Wang, Jie Liu, Chengkun Wu
Topics & Concepts
CheminformaticsRepresentation (politics)Molecular graphProperty (philosophy)GraphComputer scienceTraining setDual (grammatical number)Artificial intelligenceTheoretical computer scienceData miningMachine learningComputational chemistryChemistryLiteraturePolitical scienceArtEpistemologyPoliticsPhilosophyLawComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics