WEECFP-SuRGE: סימן קצבי רב-ממדי לחומרים

תקציר מקורי באנגליתarXiv:2609.04672v1 Announce Type: new Abstract: 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 leaderboard (behind only pretrained MapLight+GNN), and is #1 overall among methods that use no external pretraining; takes leaderboard #1 finishes on Pgp,