FunQG: Molecular Representation Learning Via Quotient Graphs
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DOI: 10.1021/acs.jcim.3c00445
Abstract: To accurately predict molecular properties, it is important to learn expressive molecular representations. Graph neural networks (GNNs) have made significant advances in this area, but they often face limitations like neighbors-explosion, under-reaching, oversmoothing, and oversquashing.… read more here.
Keywords: quotient graphs; representation learning; quotient; molecular representation ... See more keywords