AGH ML and Chemoinformatics Lab (MLCIL)

MLCIL/scikit-fingerprints

Scikit-learn compatible library for molecular fingerprints and chemoinformatics

Gwiazdek

⭐ 370

Nowe gwiazdki

⭐ 11

Język

Python

MLCIL/benchmarking_molecular_models

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

Gwiazdek

⭐ 17

Nowe gwiazdki

⭐ 2

Język

Jupyter Notebook

MLCIL/bbt-test

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

Gwiazdek

⭐ 12

Nowe gwiazdki

⭐ 0

Język

Python

MLCIL/MolPILE_dataset

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

Gwiazdek

⭐ 8

Nowe gwiazdki

⭐ 0

Język

Python

MLCIL/peptides_molecular_fingerprints_classification

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

Gwiazdek

⭐ 4

Nowe gwiazdki

⭐ 0

Język

Jupyter Notebook

MLCIL/mlcil.org

mlcil.org

Gwiazdek

⭐ 0

Nowe gwiazdki

⭐ 0

Język

TypeScript