Popular repositories Loading

1. scikit-fingerprints scikit-fingerprints Public

   Scikit-learn compatible library for molecular fingerprints and chemoinformatics

   Python 337 23

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 11 2

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 8 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

   Jupyter Notebook 3 1

5. bbt-test bbt-test Public

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

   Python 2

6. mlcil.org mlcil.org Public

   mlcil.org

   TypeScript