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  1. antioxidant-qsar-tyr-gly antioxidant-qsar-tyr-gly Public

    QSAR and cheminformatics study of DPPH antioxidant activity using molecular fingerprints, physicochemical descriptors, scaffold- and DOI-aware validation, applicability-domain analysis, and sulfona…

    Jupyter Notebook

  2. peptide-self-assembly-ml peptide-self-assembly-ml Public

    Leakage-aware machine learning of short-peptide bulk-state and supramolecular morphology from peptide chemistry and experimental conditions

    Jupyter Notebook

  3. reliable-opv-generalization reliable-opv-generalization Public

    Reproducible analysis of chemical generalization, processing-aware prediction, and uncertainty under domain shift in organic photovoltaics.

    Jupyter Notebook