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1. MolCraftDiffusion MolCraftDiffusion Public

   A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.

   Python 17 3

2. lcmd-epfl/mikimo lcmd-epfl/mikimo Public

   A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.

   Python 15 3

3. lcmd-epfl/MolCraftDiffusion lcmd-epfl/MolCraftDiffusion Public

   A 3D Molecular Generation Framework for Data-driven Molecular Applications.

   Python 13 2

4. lcmd-epfl/NaviCat lcmd-epfl/NaviCat Public

   A platform for catalyst discovery

   13

5. MolecularAI/REINVENT4 MolecularAI/REINVENT4 Public

   AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

   Python 820 222