GraphDETR treats subgraph detection as set prediction with a GNN-encoder and transformer decoder trained by bipartite matching, reporting detection of patterns up to 50 nodes in 1000-node graphs and AP100=91.2 on ChEMBL functional groups.
An algorithm to identify functional groups in organic molecules.Journal of Cheminformatics, 9(1):36, 2017
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End-to-End Subgraph Detection with GraphDETR
GraphDETR treats subgraph detection as set prediction with a GNN-encoder and transformer decoder trained by bipartite matching, reporting detection of patterns up to 50 nodes in 1000-node graphs and AP100=91.2 on ChEMBL functional groups.