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1. EScAIP EScAIP Public

   [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential

   Python 61 6

2. Neural-Spectral-Methods Neural-Spectral-Methods Public

   [ICLR 2024] Neural Spectral Methods: Self-supervised learning in the spectral domain.

   Python 48 4

3. physics-NNs-hard-constraints physics-NNs-hard-constraints Public

   [ICLR 2024] Scaling physics-informed hard constraints with mixture-of-experts.

   Python 42 4

4. OM-TPS OM-TPS Public

   [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) action

   Jupyter Notebook 29 2

5. MLFF-distill MLFF-distill Public

   Forked from ishanthewizard/MLFF-distill

   [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians"

   Jupyter Notebook 27 1

6. StABlE-Training StABlE-Training Public

   [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators

   Python 17 2