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scaffold-splitting

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Islamomar-1 / ADMETBench

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Scaffold-split benchmark suite for ADMET property prediction (hERG, solubility, CYP3A4, Caco-2, clearance) with Morgan FP+RF and MPNN baselines, plus ECE/calibration metrics for uncertainty-aware evaluation. PyTorch · RDKit · DeepChem · scikit-learn.

benchmark machine-learning cheminformatics scikit-learn pytorch calibration computational-chemistry drug-discovery rdkit uncertainty-quantification graph-neural-networks deepchem admet mpnn molecular-property-prediction scaffold-splitting
  • Updated Jul 4, 2026

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