MMGNN decomposes molecular graphs into multi-color subgraphs by atom-type pairs and applies shared message-passing per subgraph, achieving top macro AUC-ROC of 0.838 on classification and best RMSE on ESOL and FreeSolv among tested models.
Awegnn: Auto-parametrized weighted element-specific graph neural networks for molecules.Computers in Biology and Medicine, 134:104460, 2021
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MMGNN: Multi-level, multi-color graph neural networks for molecular property prediction
MMGNN decomposes molecular graphs into multi-color subgraphs by atom-type pairs and applies shared message-passing per subgraph, achieving top macro AUC-ROC of 0.838 on classification and best RMSE on ESOL and FreeSolv among tested models.