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@GloriusGroup

Glorius Group

Official repository of the Glorius Group’s ML Subgroup at the University of Münster.

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  1. PAYN PAYN Public

    PAYN: Positivity is All You Need: Framework for augmentation of reliable negatives from biased organic datasets.

    Python 9 2

  2. gpuma gpuma Public

    Minimalistic geometry optimizer for molecules using the UMA MLIP models. Allows for single structure and batch optimization, both sequential and in parallel batches on GPUs.

    Python 2 1

  3. EasyChemML EasyChemML Public

    Forked from mkueh/EasyChemML

    Python 2

  4. mlgroup_website mlgroup_website Public

    Repo for the Group Website https://gloriusgroup.github.io/mlgroup_website/

    TypeScript 1

  5. InvEnT InvEnT Public

    Forked from le-schlo/InvEnT

    Inverse photocatalyst design

    Python

  6. pyGecko pyGecko Public

    Forked from FelixKatz77/pyGecko

    pyGecko is an open-access python libary for the parsing, processing and analysis of GC/MS and GC/FID raw data.

    Python

Repositories

Showing 10 of 11 repositories
  • gpuma Public

    Minimalistic geometry optimizer for molecules using the UMA MLIP models. Allows for single structure and batch optimization, both sequential and in parallel batches on GPUs.

    GloriusGroup/gpuma's past year of commit activity
    Python 2 MIT 1 0 0 Updated Oct 18, 2026
  • autodft Public

    Automated DFT Pipeline for Conformer Searches, Optimization and Singlepoint Calculations

    GloriusGroup/autodft's past year of commit activity
    Python 0 1 0 0 Updated Oct 18, 2026
  • DynaMAIK Public
    GloriusGroup/DynaMAIK's past year of commit activity
    Python 0 0 0 0 Updated Jul 17, 2026
  • GloriPaka Public

    Package for participation in Merck Innovation Cup for use of in-silico AI-scientists: Prediction of HIC Retention Times in HIC

    GloriusGroup/GloriPaka's past year of commit activity
    Python 0 MIT 0 0 0 Updated Jul 3, 2026
  • mlgroup_website Public

    Repo for the Group Website https://gloriusgroup.github.io/mlgroup_website/

    GloriusGroup/mlgroup_website's past year of commit activity
    TypeScript 1 0 0 0 Updated Jun 30, 2026
  • PAYN Public

    PAYN: Positivity is All You Need: Framework for augmentation of reliable negatives from biased organic datasets.

    GloriusGroup/PAYN's past year of commit activity
    Python 9 MIT 2 0 0 Updated May 26, 2026
  • lab_tools Public

    Collection of helpful scripts for lab activities

    GloriusGroup/lab_tools's past year of commit activity
    Python 0 0 0 0 Updated Mar 30, 2026
  • InvEnT Public Forked from le-schlo/InvEnT

    Inverse photocatalyst design

    GloriusGroup/InvEnT's past year of commit activity
    Python 0 3 0 0 Updated Feb 7, 2026
  • pyGecko Public Forked from FelixKatz77/pyGecko

    pyGecko is an open-access python libary for the parsing, processing and analysis of GC/MS and GC/FID raw data.

    GloriusGroup/pyGecko's past year of commit activity
    Python 0 MIT 5 0 0 Updated Jan 18, 2026
  • EnTdecker Public Forked from le-schlo/EnTdecker

    EnTdecker – A Machine Learning-Based Platform for Guiding Substrate Discovery in Energy Transfer Catalysis

    GloriusGroup/EnTdecker's past year of commit activity
    Python 0 3 0 0 Updated Nov 20, 2024
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