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@SPP2363 SPP 2363 - Molecular Machine Learning

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    28 repositories

    • PhD_Tutorials

      Public
      A repository for tutorials and notebooks on various topics of molecular machine learning
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Mar 3, 2026Mar 3, 2026

    • Guides-and-Info

      Public
      A brief Introduction to good code quality and how to achieve it
      0•0•0•0•Updated Feb 9, 2026Feb 9, 2026

    • PAYN

      Public
      PAYN: Positivity is All You Need: Framework for augmentation of reliable negatives from biased organic datasets.
      Python
      •
      MIT License
      •1•0•0•0•Updated Feb 9, 2026Feb 9, 2026

    • InvEnT

      Public
      Inverse photocatalyst design
      Python
      •3•0•0•0•Updated Feb 7, 2026Feb 7, 2026

    • 01_2026_llm_agent_chemistry

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Jan 14, 2026Jan 14, 2026

    • EnT_Substrate_Mapping

      Public
      Accelerated Discovery in Dearomative Energy Transfer Catalysis through Data-Guided Reaction Screening
      Python
      •2•0•0•0•Updated Aug 20, 2025Aug 20, 2025

    • chemtrain

      Public
      Training Neural Network potentials through customizable routines in JAX.
      Python
      •
      Apache License 2.0
      •5•0•0•0•Updated Jul 30, 2025Jul 30, 2025

    • QeMFi

      Public
      Scripts related to "CheMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Molecules". includes MFML learning curves, ORCA scripts etc.
      Jupyter Notebook
      •
      MIT License
      •3•0•0•0•Updated Mar 5, 2025Mar 5, 2025

    • mlipx

      Public
      Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing…
      Python
      •
      MIT License
      •7•0•0•0•Updated Nov 28, 2024Nov 28, 2024

    • 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

    • 2024_ZnTrack_Workshop

      Public
      Python
      •
      Apache License 2.0
      •1•0•0•0•Updated Oct 15, 2024Oct 15, 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

    • rdkit2ase

      Public
      Python
      •
      Apache License 2.0
      •2•0•0•0•Updated Sep 19, 2024Sep 19, 2024

    • apax

      Public
      A flexible and performant framework for training machine learning potentials.
      Python
      •
      MIT License
      •7•0•0•0•Updated Sep 17, 2024Sep 17, 2024

    • ZnDraw

      Public
      Display and Edit Molecules
      Python
      •
      Eclipse Public License 2.0
      •5•0•0•0•Updated Sep 17, 2024Sep 17, 2024

    • IPSuite

      Public
      Machine Learned Interatomic Potential Tools
      Python
      •
      Eclipse Public License 2.0
      •13•0•0•0•Updated Sep 16, 2024Sep 16, 2024

    • evompf

      Public
      Python
      •0•0•0•0•Updated Aug 15, 2024Aug 15, 2024

    • Standardizing-Substrate-Selection

      Public
      Python
      •1•0•0•0•Updated Aug 15, 2024Aug 15, 2024

    • EnrichMatrix

      Public
      Python
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Aug 15, 2024Aug 15, 2024

    • dxtb

      Public
      Efficient And Fully Differentiable Extended Tight-Binding
      Python
      •
      Apache License 2.0
      •23•0•0•0•Updated Aug 14, 2024Aug 14, 2024

    • pyGecko

      Public
      pyGecko is an open-access python libary for the parsing, processing and analysis of GC/MS and GC/FID raw data.
      Jupyter Notebook
      •
      MIT License
      •5•0•0•0•Updated Aug 6, 2024Aug 6, 2024

    • EnTdecker

      Public
      EnTdecker platform
      Python
      •3•0•0•0•Updated Jun 6, 2024Jun 6, 2024

    • ZnTrack

      Public
      Create, visualize, run & benchmark DVC pipelines in Python & Jupyter notebooks.
      Python
      •
      Apache License 2.0
      •4•0•0•0•Updated Mar 20, 2024Mar 20, 2024

    • 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•0•0•0•Updated Mar 4, 2024Mar 4, 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•0•0•0•Updated Nov 14, 2023Nov 14, 2023

    • MDSuite

      Public
      A post-processing engine for particle simulations
      Python
      •
      Eclipse Public License 2.0
      •10•0•0•0•Updated Aug 3, 2023Aug 3, 2023

    • .github

      Public
      0•0•0•0•Updated Jun 23, 2022Jun 23, 2022