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1. the-matter-lab/olympus the-matter-lab/olympus Public

   Olympus: a benchmarking framework for noisy optimization and experiment planning

   Jupyter Notebook 102 30

2. dseeliger/pmx dseeliger/pmx Public

   Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

   Python 69 78

3. the-matter-lab/gryffin the-matter-lab/gryffin Public

   Python 61 28

4. the-matter-lab/golem the-matter-lab/golem Public

   Golem: an algorithm for robust experiment and process optimization

   Jupyter Notebook 18 2

5. google-research/protein-ligand-binding-free-energy-calculations google-research/protein-ligand-binding-free-energy-calculations Public archive

   Jupyter Notebook 15 3

6. the-matter-lab/chimera the-matter-lab/chimera Public

   Chimera: hierarchy-based multi-objective optimization

   Python 12 2