A generalized-template-based graph neural network for accurate organic reactivity prediction
Shuan Chen, Yousung Jung
Topics & Concepts
InterpretabilityComputer scienceTemplateArtificial neural networkReactivity (psychology)GraphArtificial intelligenceMachine learningTheoretical computer scienceMedicineProgramming languagePathologyAlternative medicineMachine Learning in Materials ScienceComputational Drug Discovery MethodsAdvanced Graph Neural Networks