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Support to do gradient calculation on a loss function from trajectory #165

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merged 27 commits into from
Apr 7, 2024

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ice-hanbin
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Add DiffTraj to provide a support to do gradient calculation on a loss function from trajectory,
write the doc, example and test about DiffTraj above.

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@KuangYu KuangYu left a comment

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Please futher improve the document:

  1. Be more detailed for the new classes an new functions, and the design logic behind them
  2. Include links to the example file
  3. Fix the index of document

docs/user_guide/4.modules.md Outdated Show resolved Hide resolved
docs/user_guide/4.8DiffTraj.md Outdated Show resolved Hide resolved
docs/user_guide/4.8DiffTraj.md Show resolved Hide resolved
docs/user_guide/4.8DiffTraj.md Outdated Show resolved Hide resolved
docs/user_guide/4.8DiffTraj.md Show resolved Hide resolved
@KuangYu KuangYu merged commit afb0e52 into deepmodeling:devel Apr 7, 2024
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2 participants