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@QuantisMol

QuantisMol

AI and machine learning for ADMET prediction and drug discovery

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  1. gnn-vs-gbdt-admet 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

  2. TDC-ADMET-Pgp-AttrMasking TDC-ADMET-Pgp-AttrMasking Public

    Pretrained GIN with AttrMasking for Pgp inhibition prediction — AUROC 0.937 ± 0.004 (TDC Leaderboard #2)

    Python

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