FGR encodes molecules as functional-group bit vectors, embeds them with an autoencoder, and reports competitive or better benchmark accuracy while enabling chemical attribution.
B.et al.Recent Advances in Pyridine Scaffold: Focus on Chemistry, Syn- thesis, and Antibacterial Activities.BioMed Research International2023, 9967591 (2023)
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Functional Groups are All you Need for Chemically Interpretable Molecular Property Prediction
FGR encodes molecules as functional-group bit vectors, embeds them with an autoencoder, and reports competitive or better benchmark accuracy while enabling chemical attribution.