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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 118 31

  2. MOF_Synthesis_Prediction MOF_Synthesis_Prediction Public

    Jupyter Notebook 41 4

  3. materials_concepts materials_concepts Public

    Predicting the future of materials science with AI.

    Jupyter Notebook 31 7

  4. 3DSC 3DSC Public

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

    Jupyter Notebook 30 7

  5. ChemMatData ChemMatData Public

    An overview over chemical datasets and where to find them

    17 2

  6. perovskite_htm_screening perovskite_htm_screening Public

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

    Python 13 4

Repositories

Showing 10 of 56 repositories
  • graph_hdc Public

    Encoding Graphs with a Hyperdimensional Computing (HDC) Message Passing Scheme

    aimat-lab/graph_hdc's past year of commit activity
    Python 1 MIT 1 0 0 Updated Sep 23, 2026
  • SolDi2T Public

    Sol(Di)2T: A Differentiable Digital Twin Framework for Solar Cell Energy Yield Optimization

    aimat-lab/SolDi2T's past year of commit activity
    Python 5 3 3 3 Updated Sep 21, 2026
  • multi-atoms Public
    aimat-lab/multi-atoms's past year of commit activity
    Python 0 MIT 0 0 0 Updated Sep 13, 2026
  • agent-skills Public

    A collection of agent skills for computational chemistry, materials science, and AI research

    aimat-lab/agent-skills's past year of commit activity
    Python 1 0 0 0 Updated Aug 25, 2026
  • graph_attention_student Public

    Minimal implementation of graph attention student model architecture

    aimat-lab/graph_attention_student's past year of commit activity
    Jupyter Notebook 12 2 1 0 Updated Aug 15, 2026
  • hdf-experiments Public

    Reproducibility artifact (Code Ocean capsule) for 'Hyper-Dimensional Fingerprints as Molecular Representations' (arXiv:2604.27810)

    aimat-lab/hdf-experiments's past year of commit activity
    Python 0 MIT 0 0 0 Updated Jul 22, 2026
  • PAL Public

    Active learning workflow with data and task parallelism through MPI

    aimat-lab/PAL's past year of commit activity
    Python 9 MIT 3 0 0 Updated Jul 22, 2026
  • ml4nat-notebooks Public

    Student exercise notebooks for ML4Nat course (auto-published on schedule)

    aimat-lab/ml4nat-notebooks's past year of commit activity
    Jupyter Notebook 2 0 0 0 Updated Jul 21, 2026
  • cluster-tunnel Public

    Authenticated SSH tunnels + session-scoped compute-budget guard for HPC clusters, as a CLI for coding agents.

    aimat-lab/cluster-tunnel's past year of commit activity
    Python 1 0 0 0 Updated Jul 18, 2026
  • materials_concepts Public

    Predicting the future of materials science with AI.

    aimat-lab/materials_concepts's past year of commit activity
    Jupyter Notebook 31 7 0 0 Updated Jul 17, 2026
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