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AGH ML and Chemoinformatics Lab (MLCIL)

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MLCIL

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Poland
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6

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Polish Open Source Org
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Best repositories

Scikit-learn compatible library for molecular fingerprints and chemoinformatics

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⭐ 370
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⭐ 11
Language
Python

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

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⭐ 17
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⭐ 2
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Jupyter Notebook

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

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⭐ 12
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⭐ 0
Language
Python

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

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⭐ 8
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⭐ 0
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Python

mlcil.org

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