Introducing block design in graph neural networks for molecular properties prediction
Yuquan Li, Pengyong Li, Xing Yang, Chang‐Yu Hsieh, Shengyu Zhang, Xiaorui Wang, Ruiqiang Lu, Huanxiang Liu, Xiaojun Yao
Topics & Concepts
GraphArtificial neural networkBlock (permutation group theory)Computer scienceRepresentation (politics)Quantum chemicalAtom (system on chip)Theoretical computer scienceProcess (computing)Artificial intelligenceAlgorithmChemistryMathematicsMoleculeCombinatoricsParallel computingPoliticsOrganic chemistryOperating systemPolitical scienceLawMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics