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Yes, a new architecture is the best way to go because there is a severe difference in the forward pass (autograd over the S3 action) that needs to be expressed. I definitely agree with you on the code duplication. To clean it up, I will import modules from FlashMD as much as possible! |
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There are a few things to fix, but they should all be relatively effortless
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Also, can we have |
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Add support for training a symplectic version of FlashMD.
📚 Documentation preview 📚: https://metatrain--1010.org.readthedocs.build/en/1010/