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@lcmd-epfl

Laboratory for Computational Molecular Design

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  1. cell2mol cell2mol Public

    Python 24 6

  2. Q-stack Q-stack Public

    Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)

    Python 15 5

  3. NaviCat NaviCat Public

    A platform for catalyst discovery

    9

  4. EquiReact EquiReact Public

    Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geometric Deep Learning for Chemical Reactions", J. Chem. Inf. Mod…

    18 5

Repositories

Showing 10 of 36 repositories
  • marc Public

    A tool to select a subset of most representative conformers from a large conformational ensemble.

    lcmd-epfl/marc’s past year of commit activity
    Python 5 MIT 2 0 0 Updated Oct 31, 2024
  • Q-stack Public

    Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)

    lcmd-epfl/Q-stack’s past year of commit activity
    Python 15 MIT 5 9 3 Updated Oct 23, 2024
  • SPAHM-RHO Public

    Code to support the paper: K. R. Briling, Y. Calvino Alonso, A. Fabrizio, and C. Corminboeuf, “SPAHM(a,b): encoding the density information from guess Hamiltonian in quantum machine learning representations”, J. Chem. Theory Comput. 2024, 20, 1108−1117

    lcmd-epfl/SPAHM-RHO’s past year of commit activity
    Roff 3 MIT 0 1 0 Updated Oct 14, 2024
  • ILPSelect Public
    lcmd-epfl/ILPSelect’s past year of commit activity
    Python 1 0 0 0 Updated Oct 14, 2024
  • spock Public

    Empirical Volcano Plot fitting tool

    lcmd-epfl/spock’s past year of commit activity
    Jupyter Notebook 0 MIT 1 0 0 Updated Oct 3, 2024
  • cibo Public
    lcmd-epfl/cibo’s past year of commit activity
    Python 4 MIT 0 0 0 Updated Oct 1, 2024
  • mikimo Public

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

    lcmd-epfl/mikimo’s past year of commit activity
    Python 7 1 0 0 Updated Sep 4, 2024
  • EquiReact Public

    Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geometric Deep Learning for Chemical Reactions", J. Chem. Inf. Model. 2024, 64, 5771−5785

    lcmd-epfl/EquiReact’s past year of commit activity
    18 5 3 0 Updated Jul 15, 2024
  • NaviCat Public

    A platform for catalyst discovery

    lcmd-epfl/NaviCat’s past year of commit activity
    9 MIT 0 0 0 Updated Jul 8, 2024
  • ucGA Public

    Uncertainty-Controlled Genetic Algorithm

    lcmd-epfl/ucGA’s past year of commit activity
    Python 0 1 0 0 Updated Jul 3, 2024
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