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@atomicarchitects

The Atomic Architects

Research Group of Prof. Tess Smidt

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  1. equiformer_v2 equiformer_v2 Public

    [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

    Python 336 47

  2. equiformer equiformer Public

    [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

    Python 277 53

  3. nequix nequix Public

    [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)

    Python 72 14

  4. datasets datasets Public

    An easy (and fast) API for popular 3D molecular datasets!

    Python 48 5

  5. DeNS DeNS Public

    [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

    Python 42 4

  6. symphony symphony Public

    [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation

    Python 30 7

Repositories

Showing 10 of 27 repositories
  • symm4ml-colabs Public

    Colab companion notebooks for 6.7970/8.750 Symmetry and its Application to Machine Learning

    atomicarchitects/symm4ml-colabs’s past year of commit activity
    Jupyter Notebook 1 0 0 0 Updated Apr 7, 2026
  • atomicarchitects/atomicarchitects.github.io’s past year of commit activity
    SCSS 2 8 0 2 Updated Apr 7, 2026
  • equiformer_v3 Public

    EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers

    atomicarchitects/equiformer_v3’s past year of commit activity
    Python 18 MIT 0 0 0 Updated Apr 6, 2026
  • nequix Public

    [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)

    atomicarchitects/nequix’s past year of commit activity
    Python 72 MIT 14 1 1 Updated Apr 5, 2026
  • datasets Public

    An easy (and fast) API for popular 3D molecular datasets!

    atomicarchitects/datasets’s past year of commit activity
    Python 48 MIT 5 0 0 Updated Mar 24, 2026
  • turbulence-implicit-augmentation Public

    Implicit Augmentation from Distributional Symmetry in Turbulence Super-Resolution

    atomicarchitects/turbulence-implicit-augmentation’s past year of commit activity
    Python 2 0 0 0 Updated Jan 22, 2026
  • OMolExplorer Public

    An interactive 3D explorer for OMol25.

    atomicarchitects/OMolExplorer’s past year of commit activity
    Python 7 0 0 0 Updated Nov 12, 2025
  • MolView Public

    A simple 3D viewer for all kinds of molecules from the PDB, Materials Project and PubChem.

    atomicarchitects/MolView’s past year of commit activity
    HTML 5 MIT 0 0 0 Updated Oct 13, 2025
  • molmetrics Public

    Metrics for assessing 3D molecular structures.

    atomicarchitects/molmetrics’s past year of commit activity
    Python 11 MIT 1 1 0 Updated Oct 2, 2025
  • pyspectra Public

    Library for computing, inverting, and visualizing spectra of local atomic environments

    atomicarchitects/pyspectra’s past year of commit activity
    Jupyter Notebook 7 1 0 0 Updated Aug 12, 2025

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