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@aimat-lab

Artificial Intelligence for Materials Science group

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  1. gcnn_keras gcnn_keras Public

    Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

    Jupyter Notebook 109 30

  2. MOF_Synthesis_Prediction MOF_Synthesis_Prediction Public

    Jupyter Notebook 29 4

  3. ChemMatData ChemMatData Public

    An overview over chemical datasets and where to find them

    17 2

  4. 3DSC 3DSC Public

    Repo for the paper publishing the superconductor database with 3D crystal structures.

    Jupyter Notebook 15 5

  5. NNsForMD NNsForMD Public

    Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.

    Python 10 6

  6. graph_attention_student graph_attention_student Public

    Minimal implementation of graph attention student model architecture

    Python 5 1

Repositories

Showing 10 of 29 repositories
  • opXRD-paper Public

    Draft of a paper presenting and discussing a dataset that is currently being assembled by the AiMat group at KIT. It will be released for public and free use as soon as possible.

    aimat-lab/opXRD-paper’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Nov 5, 2024
  • smilesDrawer Public Forked from reymond-group/smilesDrawer

    A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

    aimat-lab/smilesDrawer’s past year of commit activity
    JavaScript 0 MIT 71 0 0 Updated Oct 31, 2024
  • visual_graph_datasets Public

    Datasets for the training of graph neural networks (GNNs) and subsequent visualization of attributional explanations of XAI methods

    aimat-lab/visual_graph_datasets’s past year of commit activity
    Python 2 2 1 0 Updated Oct 18, 2024
  • graph_attention_student Public

    Minimal implementation of graph attention student model architecture

    aimat-lab/graph_attention_student’s past year of commit activity
    Python 5 1 1 0 Updated Oct 7, 2024
  • megan_global_explanations Public

    Extracting global concept explanations from the self-explaining MEGAN model

    aimat-lab/megan_global_explanations’s past year of commit activity
    Python 2 MIT 1 1 1 Updated Sep 13, 2024
  • xrdpattern Public

    Python library for XrdPatterns including file import, file export and postprocessing functionalities

    aimat-lab/xrdpattern’s past year of commit activity
    C++ 2 LGPL-2.1 0 0 0 Updated Sep 4, 2024
  • CrystalStructure Public

    A python implementation of a Crystal Structure based on pymatgen

    aimat-lab/CrystalStructure’s past year of commit activity
    Python 0 0 0 0 Updated Sep 4, 2024
  • coarse-graining-AL Public

    Code for the paper "Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations" (ICML 2024)

    aimat-lab/coarse-graining-AL’s past year of commit activity
    Python 3 MIT 0 0 0 Updated May 24, 2024
  • gcnn_keras Public

    Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

    aimat-lab/gcnn_keras’s past year of commit activity
    Jupyter Notebook 109 MIT 30 12 0 Updated May 6, 2024
  • 3DSC Public

    Repo for the paper publishing the superconductor database with 3D crystal structures.

    aimat-lab/3DSC’s past year of commit activity
    Jupyter Notebook 15 5 2 0 Updated Jan 8, 2024
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