8000 SM4DA repositories · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content

@SM4DA Software for Data-Intensive Applications Group @ University of Wuppertal

Change the repository type filter

All

    Repositories list

    12 repositories

    • delta_repo

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Apr 30, 2025Apr 30, 2025

    • GPR_MLIP_uncertainty_evaluation

      Public
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Apr 30, 2025Apr 30, 2025

    • QeMFi

      Public
      Scripts for various things related to "CheMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Molecules". includes MFML learning curves, ORCA scripts etc.
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Mar 5, 2025Mar 5, 2025

    • o-MFML_for_QC

      Public
      Code and data to accompany mnauscript titled "Optimized Multi-Fidelity Machien Learning for Quantum Chemistry"
      Jupyter Notebook
      •
      MIT License
      •2•1•0•0•Updated Jan 30, 2025Jan 30, 2025

    • MFDeltaML

      Public
      Scripts for MFDeltaML and data efficiency benchmarks of DeltaML, MFML, o-MFML, MFDeltaML, o-MFDeltaML on the CheMFi dataset.
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Nov 25, 2024Nov 25, 2024

    • MFML_DataHierarchy

      Public
      Scripts for multifidelity models used to assess data hierarchy scaling for the prediction of excitation energies of molecules. This also includes scripts to generate the newly introduced Gamma curve.
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Oct 16, 2024Oct 16, 2024

    • NonNestedMFML

      Public
      Non nested training data approach to multifidelity machine learning. Includes scripts run to test this on the CheMFi dataset.
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Sep 26, 2024Sep 26, 2024

    • MFML_for_ExcitationEnergies

      Public
      Code repository for the paper "Multi-Fidelity Machine Learning for Molecular Excitation Energies" - Authors: Vinod, Vivin; Maity, Sayan; Zaspel, Peter; Kleinekathöfer, Ulrich
      Jupyter Notebook
      •
      MIT License
      •3•2•0•1•Updated Nov 14, 2023Nov 14, 2023

    • .github

      Public
      0•0•0•0•Updated Nov 2, 2023Nov 2, 2023

    • qml

      Public
      QML: Quantum Machine Learning
      Python
      •
      MIT License
      •86•0•0•0•Updated Jul 29, 2019Jul 29, 2019

    • hmglib

      Public
      hmglib - Hierarchical matrices on GPU(s) library
      Cuda
      •
      GNU Lesser General Public License v3.0
      •7•0•0•0•Updated Jul 31, 2018Jul 31, 2018

    • MPLA

      Public
      C++
      •
      GNU Lesser General Public License v3.0
      •1•0•0•0•Updated May 31, 2018May 31, 2018
    0