WEECFP-SuRGE: A Position-Aware Substructure Encoding Method for Molecular Property Prediction
This work introduces Wide Encoded Extended Connectivity Fingerprints with Substructure Rotary Graph-distance Encoding (SuRGE), a tokenized hierarchical Morgan representation in which graph-distance-dependent rotations are applied at the input and within transformer self-attention.
Robert W. Epps
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