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@scikit-fingerprints

AGH ML and Chemoinformatics Lab (MLCIL)

ML & Chemoinformatics Lab (MCLIL), AGH University of Krakow

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  1. scikit-fingerprints scikit-fingerprints Public

    Scikit-learn compatible library for molecular fingerprints and chemoinformatics

    Python 312 18

  2. benchmarking_molecular_models benchmarking_molecular_models Public

    Code for the article "Benchmarking Pretrained Molecular Embedding Models For Molecular Representation Learning" https://arxiv.org/abs/2508.06199

    Jupyter Notebook 9 1

  3. MolPILE_dataset MolPILE_dataset Public

    MolPILE - large-scale, diverse dataset for molecular representation learning, https://arxiv.org/abs/2509.18353, https://huggingface.co/datasets/scikit-fingerprints/MolPILE

    Python 7 3

  4. peptides_molecular_fingerprints_classification peptides_molecular_fingerprints_classification Public

    Code for paper "Molecular Fingerprints Are Strong Models for Peptide Function Prediction" https://arxiv.org/abs/2501.17901

    Python 2 1

  5. bbt-test bbt-test Public

    PyMC port of Bayesian Bradley-Terry model for multi-algorithm multi-dataset comparison

    Python 2

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