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First two problems of my Master's Thesis on Coarse-Graining of Molecular Dynamics with Neural Ordinary Differential Equations
Hi
I wanted to inform you that a similar implementation of NHC and Verlet adjoint equations can be found at this GitHub repository: https://github.com/torchmd/mdgrad/blob/cea2332e0ae2c90e2d8caa656c3c51d3b03c59e2/torchmd/sovlers.py#L106. This implementation is licensed under MIT.
Please note that the adjoint equation used in this implementation may induce small gradient errors. Although I am not sure if you are already aware of this issue, it would be nice if someone could fix it at some point. Alternatively, you could use the PyTorch autograd engine for the O(T) backpropagation.
Thank you.
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