Physical pooling functions in graph neural networks for molecular property prediction
Artur M. Schweidtmann, Jan G. Rittig, Jana M. Weber, Martin Grohe, Manuel Dahmen, Kai Leonhard, Alexander Mitsos
Topics & Concepts
PoolingGeneralizationComputer scienceMolecular graphArtificial intelligenceFunction (biology)Machine learningComputationGraphTheoretical computer scienceMathematicsAlgorithmBiologyEvolutionary biologyMathematical analysisMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics