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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 13 2

  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 14 3

  3. lcmd-epfl/ga_flp lcmd-epfl/ga_flp Public

    Inverse Design of Intramolecular Frustrated Lewis Pair Catalyst with Genetic Optimization

    Python 2 1