Simulate Time-integrated Coarse-grained Molecular Dynamics with Geometric Machine Learning

  title={Simulate Time-integrated Coarse-grained Molecular Dynamics with Geometric Machine Learning},
  author={Xiang Fu and Tian Xie and Nathan J. Rebello and Bradley D. Olsen and T. Jaakkola},
Molecular dynamics (MD) simulation is the workhorse of various scientific domains but is limited by high computational cost. Learning-based force fields have made major progress in accelerating ab-initio MD simulation but are still not fast enough for many real-world applications that require long-time MD simulation. In this paper, we adopt a different machine learning approach where we coarse-grain a physical system using graph clustering, and model the system evolution with a very large time… 

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