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    7 repositories

    • EScAIP

      Public
      [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
      Python
      •
      MIT License
      •1•23•1•0•Updated Nov 26, 2024Nov 26, 2024

    • CoarsenConf

      Public
      Python
      •
      MIT License
      •0•7•1•0•Updated Oct 24, 2024Oct 24, 2024

    • physics-NNs-hard-constraints

      Public
      [ICLR 2024] Scaling physics-informed hard constraints with mixture-of-experts.
      Python
      •3•27•0•0•Updated Jun 21, 2024Jun 21, 2024

    • BADGER-SBDD

      Public
      Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"
      0•5•1•0•Updated Jun 17, 2024Jun 17, 2024

    • e3_diffusion_for_molecules

      Public
      Python
      •
      MIT License
      •112•2•0•0•Updated May 8, 2024May 8, 2024

    • StABlE-Training

      Public
      A repo to finetune NNIPs by training on observables
      1•13•1•0•Updated Apr 11, 2024Apr 11, 2024

    • Neural-Spectral-Methods

      Public
      [ICLR 2024] Neural Spectral Methods: Self-supervised learning in the spectral domain.
      Python
      •
      MIT License
      •2•36•2•0•Updated Jan 31, 2024Jan 31, 2024