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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. equiformer_v3 equiformer_v3 Public

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

    Python 43 1

  6. DeNS DeNS Public

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

    Python 42 4

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