FARM adds atomic-level functional group annotations to create FG-enhanced SMILES and FG graphs, trains them with masked language modeling and GNNs plus contrastive alignment, and reports state-of-the-art results on 8 of 13 MoleculeNet tasks.
Molecular representation learning via heterogeneous motif graph neural networks
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FARM: Enhancing Molecular Representations with Functional Group Awareness
FARM adds atomic-level functional group annotations to create FG-enhanced SMILES and FG graphs, trains them with masked language modeling and GNNs plus contrastive alignment, and reports state-of-the-art results on 8 of 13 MoleculeNet tasks.