Fix: pt tensor loss label name #4587

anyangml · 2025-02-08T06:27:47Z

To address polar nan loss mentioned in #4586

Summary by CodeRabbit

Refactor
- Adjusted the internal processing order in computation routines to enhance consistency while maintaining the same overall user experience.
- Updated model prediction handling to ensure compatibility in shape during statistical computations, reducing potential runtime errors.

coderabbitai · 2025-02-08T06:28:31Z

📝 Walkthrough

Walkthrough

The pull request modifies the get_loss function in deepmd/pt/train/training.py, adjusting how the loss_params dictionary is handled for the "tensor" loss type. The assignment of label_name now directly uses tensor_name, and the condition for modifying tensor_name when it is "polarizability" has been repositioned after this assignment. Additionally, changes in deepmd/pt/utils/stat.py ensure that model predictions are reshaped to match the merged outputs in the compute_output_stats_global and compute_output_stats_atomic functions.

Changes

File	Change Summary
deepmd/pt/.../training.py	Reordered the assignment of `label_name` in the `loss_params` dictionary within the `get_loss` function.
deepmd/pt/.../stat.py	Updated `compute_output_stats_global` and `compute_output_stats_atomic` to reshape `model_pred` for compatible subtraction with `merged_output`.

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njzjz
wanghan-iapcm

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deepmd/pt/utils/stat.py (1 hunks)

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🔇 Additional comments (2)

deepmd/pt/utils/stat.py (2)

479-483: LGTM! The reshaping ensures correct shape compatibility.

The modification correctly ensures that model predictions are reshaped to match the shape of merged outputs before subtraction, preventing potential shape mismatch errors.

591-595: LGTM! The reshaping ensures correct shape compatibility.

The modification correctly ensures that model predictions are reshaped to match the shape of merged outputs before subtraction, preventing potential shape mismatch errors.

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deepmd/pt/train/training.py

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codecov · 2025-02-08T10:15:23Z

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 84.60%. Comparing base (f01fa53) to head (b33e361).
Report is 66 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #4587      +/-   ##
==========================================
- Coverage   84.60%   84.60%   -0.01%     
==========================================
  Files         680      680              
  Lines       64473    64481       +8     
  Branches     3540     3539       -1     
==========================================
+ Hits        54546    54551       +5     
- Misses       8786     8789       +3     
  Partials     1141     1141

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Yi-FanLi · 2025-02-08T11:48:14Z

I tested this PR and it fixes the nan issue. Thanks a lot! @anyangml

To address polar nan loss mentioned in deepmodeling#4586  ## Summary by CodeRabbit - **Refactor** - Adjusted the internal processing order in computation routines to enhance consistency while maintaining the same overall user experience. - Updated model prediction handling to ensure compatibility in shape during statistical computations, reducing potential runtime errors.  --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> (cherry picked from commit 65facbb)

fix: polar label name

1b8ea94

anyangml requested review from njzjz and wanghan-iapcm February 8, 2025 06:28

github-actions bot added the Python label Feb 8, 2025

anyangml linked an issue Feb 8, 2025 that may be closed by this pull request

[BUG] polar model with pt backend raises error #4586

Closed

wanghan-iapcm approved these changes Feb 8, 2025

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njzjz reviewed Feb 8, 2025

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deepmd/pt/train/training.py Outdated Show resolved Hide resolved

chore: refactor

2b2ed3e

njzjz approved these changes Feb 8, 2025

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anyangml and others added 2 commits February 8, 2025 17:31

fix: UT stat shape

7742b2d

[pre-commit.ci] auto fixes from pre-commit.com hooks

b33e361

for more information, see https://pre-commit.ci

anyangml added this pull request to the merge queue Feb 8, 2025

Merged via the queue into deepmodeling:devel with commit 65facbb Feb 8, 2025
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anyangml deleted the fix/pt-tensor-loss-label-name branch February 8, 2025 14:20

njzjz added this to the v3.0.2 milestone Feb 9, 2025

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