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Ensing-Laboratory

Software repositories by members and collaborators of the Ensing Laboratory

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  1. FABULOUS FABULOUS Public

    Ferry, Alberto, and Bernd's Ultimate Learning Of Useful Slow-coordinates

    Python 7 2

  2. PathCV PathCV Public

    The source file for our implementation of the Path collective variable for the PLUMED software

    C++ 6 1

  3. masterclass-22-09 masterclass-22-09 Public

    Repository of the data for the PLUMED Masterclass 22.9

    C++ 5 1

  4. Trace_IRC Trace_IRC Public

    Tool to trace the minimum free energy pathway in a multidimensional free energy landscape computed using metadynamics.

    C 4 2

  5. CrashCourse_ML4Chem CrashCourse_ML4Chem Public

    Crash Course Machine Learning for Chemists

    Jupyter Notebook 2 1

  6. AutoLC-BO AutoLC-BO Public

    Forked from Jimbo994/AutoLC-BO

    Code related to publication titled: Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization

    Jupyter Notebook 1

Repositories

Showing 9 of 9 repositories
  • CrashCourse_ML4Chem Public

    Crash Course Machine Learning for Chemists

    Ensing-Laboratory/CrashCourse_ML4Chem’s past year of commit activity
    Jupyter Notebook 2 Apache-2.0 1 0 0 Updated Dec 2, 2024
  • masterclass-22-09 Public

    Repository of the data for the PLUMED Masterclass 22.9

    Ensing-Laboratory/masterclass-22-09’s past year of commit activity
    C++ 5 GPL-3.0 1 0 0 Updated Nov 11, 2024
  • Graph_Solubility_Predictor Public Forked from AbhayNag0/Graph_Solubility_Predictor

    This model takes in a smiles string and outputs the solubility of the molecule using a Graph Neural Network

    Ensing-Laboratory/Graph_Solubility_Predictor’s past year of commit activity
    Jupyter Notebook 0 1 0 0 Updated Aug 4, 2023
  • PathCV Public

    The source file for our implementation of the Path collective variable for the PLUMED software

    Ensing-Laboratory/PathCV’s past year of commit activity
    C++ 6 GPL-3.0 1 2 0 Updated Jan 16, 2023
  • NL2RI Public Forked from Jimbo994/NL2RI

    Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

    Ensing-Laboratory/NL2RI’s past year of commit activity
    Jupyter Notebook 0 MIT 2 0 0 Updated Jan 11, 2023
  • AutoLC-BO Public Forked from Jimbo994/AutoLC-BO

    Code related to publication titled: Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization

    Ensing-Laboratory/AutoLC-BO’s past year of commit activity
    Jupyter Notebook 0 5 0 0 Updated Jan 11, 2023
  • Trace_IRC Public

    Tool to trace the minimum free energy pathway in a multidimensional free energy landscape computed using metadynamics.

    Ensing-Laboratory/Trace_IRC’s past year of commit activity
    C 4 MIT 2 0 0 Updated Jan 9, 2023
  • FABULOUS Public

    Ferry, Alberto, and Bernd's Ultimate Learning Of Useful Slow-coordinates

    Ensing-Laboratory/FABULOUS’s past year of commit activity
    Python 7 LGPL-3.0 2 1 0 Updated Jan 8, 2023
  • SOCTransitionPaths Public Forked from LarsHoldijk/SOCTransitionPaths

    PIPS Stochastic Optimal Control for Collective Variable Free Sampling of Molecular Transition Paths

    Ensing-Laboratory/SOCTransitionPaths’s past year of commit activity
    Jupyter Notebook 0 2 0 0 Updated Sep 12, 2022

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