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1. mlcgmd mlcgmd Public

   [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks

   Python 67 9

2. tia tia Public

   [ICML 2021] Learning Task Informed Abstractions -- a representation learning approach for model-based RL in complex visual domains

   Python 17 3

3. MDsim MDsim Public

   [TMLR 2023] Training and simulating MD with ML force fields

   Python 103 11

4. microsoft/MOFDiff microsoft/MOFDiff Public

   Coarse-grained Diffusion for Metal-Organic Framework Design

   Python 38 4

5. scdp scdp Public

   [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"

   Python 11 2