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[Feature Request] Update the energy bias after the final step of training #3408

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njzjz opened this issue Mar 4, 2024 · 1 comment · Fixed by #3933
Closed

[Feature Request] Update the energy bias after the final step of training #3408

njzjz opened this issue Mar 4, 2024 · 1 comment · Fixed by #3933
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@njzjz
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njzjz commented Mar 4, 2024

Summary

Add an option to update the energy bias after the final step of training.

Detailed Description

Sometimes, the predicted energy is shifted compared to the reference energy, such as #2935. I think it might be because the energy loss is too small (the force loss cannot train the energy bias). However, we have an easy way to improve it: do update_energy_bias after the final step of the training. It just changes the energy bias and will not break other things. We already have the code for update_energy_bias, so we can add an option to call it.
(in theory, it is equivalent to --finetune with 0 steps, but a user won't come up with it.)

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@wanghan-iapcm
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I agree. we can provide the feature after @iProzd refactorizes and merges the update_energy_bias with the current output stat code.

@iProzd iProzd self-assigned this May 1, 2024
@iProzd iProzd moved this to Backlog in DeePMD-3.0.0 beta release Jun 24, 2024
@iProzd iProzd moved this from Backlog to In progress in DeePMD-3.0.0 beta release Jun 26, 2024
@iProzd iProzd linked a pull request Jun 30, 2024 that will close this issue
@njzjz njzjz closed this as completed Jul 2, 2024
@github-project-automation github-project-automation bot moved this from In progress to Done in DeePMD-3.0.0 beta release Jul 2, 2024
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