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.
Chemprop: A machine learn- ing package for chemical property prediction.Journal of Chemical Information and Modeling, 64(1):9–17, 2023
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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.