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1. admet-gnn-benchmark admet-gnn-benchmark Public

   Reproducible ADMET benchmark comparing molecular fingerprints and graph neural networks under random and scaffold splits.

   Python

2. egfr-virtual-screen egfr-virtual-screen Public

   Reproducible EGFR virtual screening with ChEMBL, RDKit, scaffold-aware evaluation, Random Forest and PyTorch baselines, and novelty-aware hit triage.

   Python

3. egfr-constrained-molgen egfr-constrained-molgen Public

   Reproducible EGFR constrained SMILES generation with an explicit validity, property, and novelty rejection funnel.

   Python

4. BioAgent-X BioAgent-X Public

   Autonomous LLM-powered scientific agent for computational drug discovery, integrating RDKit, ChEMBL/PubChem, LoRA property prediction, ADMET screening, retrosynthesis, and automated scientific repo…

   Python