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

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    15 repositories

    • DeltaML_BCL

      Public
      Scripts for running different ESP and Delta-ML tests for LH2 complex.
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Apr 30, 2026Apr 30, 2026

    • IceBT_SensorPlacement

      Public
      This repository provides the data and code supporting the research article "Ice Borehole Thermometry: Sensor Placement Using Greedy Optimal Sampling" by K. Shaj…
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Dec 7, 2025Dec 7, 2025

    • LFaB

      Public
      Code repo for study involving use of low fidelity informed uncertainty as an AL strategy for training data sampling.
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Nov 19, 2025Nov 19, 2025

    • 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…
      Jupyter Notebook
      •
      MIT License
      •3•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 gen…
      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; Kleineka…
      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
      •84•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
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