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WEECFP-SuRGE: Wide Embedded Extended Connectivity Fingerprint with Substructure Rotary Graph-distance Encoding

arXiv · AI, language, vision and robotics · article · Sep 4, 2026 · UTC

We introduce WEECFP, a parameter-free 1024-dimensional continuous molecular fingerprint that scatters each Morgan substructure across roughly thirty-two signed positions of a single vector, and WEECFP-SuRGE, a transformer architecture whose self-attention applies SuRGE (Substructure Rotary Graph-distance Encoding) -- a RoPE-like rotation parameterized by molecular shortest-path graph distance -- to WEECFP substructure tokens. A 7-model blend of this architecture (the WEECFP-SuRGE Blend) achieves the lowest average regression rank on the TDC ADMET leaderboard; is #2 overall on the TDC ADMET lea

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