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1. molecularsets/moses molecularsets/moses Public

   Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

   Python 883 254

2. hse-aml/bayesian-methods-for-ml hse-aml/bayesian-methods-for-ml Public

   Materials for "Bayesian Methods for Machine Learning" Coursera MOOC

   Jupyter Notebook 134 111

3. insilicomedicine/fcd_torch insilicomedicine/fcd_torch Public

   Fréchet ChemNet Distance on PyTorch

   Python 47 13

4. insilicomedicine/GENTRL insilicomedicine/GENTRL Public

   Generative Tensorial Reinforcement Learning (GENTRL) model

   Python 617 221

5. bayesgroup/bayesgroup.github.io bayesgroup/bayesgroup.github.io Public

   Jupyter Notebook 83 21

6. rdkit/rdkit rdkit/rdkit Public

   The official sources for the RDKit library

   HTML 2.9k 914