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    3 repositories

    • gnn-vs-gbdt-admet

      Public
      Systematic comparison of pretrained GIN (AttrMasking/ContextPred) vs. XGBoost/CatBoost ensembles across all 22 TDC ADMET Benchmark endpoints
      Jupyter Notebook
      •
      Apache License 2.0
      •0•0•0•0•Updated Oct 4, 2026Oct 4, 2026

    • quantismol.github.io

      Public
      HTML
      •0•0•0•0•Updated Jun 17, 2026Jun 17, 2026

    • TDC-ADMET-Pgp-AttrMasking

      Public
      Pretrained GIN with AttrMasking for Pgp inhibition prediction — AUROC 0.937 ± 0.004 (TDC Leaderboard #2)
      deep-learningcheminformaticspgp
      deep-learningcheminformaticspgpxgboostdrug-discoverytdcgraph-neural-networksgnngraph-isomorphism-networkmolecular-property-prediction
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated May 31, 2026May 31, 2026
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