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@aimat-lab

Artificial Intelligence for Materials Science group

Popular repositories

  1. gcnn_keras gcnn_keras Public

    Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

    Jupyter Notebook 98 27

  2. MOF_Synthesis_Prediction MOF_Synthesis_Prediction Public

    Jupyter Notebook 27 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 14 4

  5. NNsForMD NNsForMD Public

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

    Python 10 5

  6. graph_attention_student graph_attention_student Public

    Minimal implementation of graph attention student model architecture

    Python 5 1

Repositories

Showing 10 of 28 repositories
  • coarse-graining-AL Public

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

    Python 0 0 0 0 Updated May 23, 2024
  • xrdpattern Public

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

    C++ 0 LGPL-2.1 0 0 0 Updated May 21, 2024
  • megan_global_explanations Public

    Extracting global concept explanations from the self-explaining MEGAN model

    Python 0 MIT 1 1 1 Updated May 14, 2024
  • opXRD 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.

    Python 0 MIT 0 0 0 Updated May 14, 2024
  • gcnn_keras Public

    Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

    Jupyter Notebook 98 MIT 27 12 0 Updated May 6, 2024
  • graph_attention_student Public

    Minimal implementation of graph attention student model architecture

    Python 5 1 0 0 Updated May 2, 2024
  • visual_graph_datasets Public

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

    Python 1 2 1 0 Updated Apr 23, 2024
  • 3DSC Public

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

    Jupyter Notebook 14 4 1 0 Updated Jan 8, 2024
  • perovskite_htm_screening Public

    Code for paper "Accelerating the discovery of materials for integrated/complex device"

    Python 2 MIT 0 0 0 Updated Dec 20, 2023
  • llm-data-extraction Public Forked from fkarg/mthesis

    Using Large Language Models for Zero-Shot Data Extraction from Scientific Literature

    TeX 0 AGPL-3.0 1 0 0 Updated Dec 5, 2023
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