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@caic99 caic99 commented Jun 9, 2025

This pull request simplifies and optimizes the implementation of the forward method in the ActivationFn class within deepmd/pt/utils/utils.py. The changes streamline the logic by removing unnecessary condition checks and directly using torch.where for computation.

I've evaluated this change using inference efficiency tasks from LAMBench with DPA 3.1 3M model.

System Before: Avg Time ± Std (s) After: Avg Time ± Std (s) Speedup Success Rate
catalysts_500.traj 211.82 ± 19.31 196.14 ± 18.11 +7.1% 100.0%
inorganic_500.traj 204.62 ± 40.22 191.20 ± 36.44 +6.4% 100.0%

Summary by CodeRabbit

  • Refactor
    • Improved the internal logic of the SiLU activation function for more streamlined processing. No changes to user-facing functionality.

Copilot AI review requested due to automatic review settings June 9, 2025 07:50
@github-actions github-actions bot added the Python label Jun 9, 2025
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Pull Request Overview

This PR streamlines the forward method in ActivationFn by replacing the conditional branch and F.silu call with a fully vectorized computation using torch.sigmoid, torch.tanh, and torch.where, improving inference efficiency.

  • Unifies SiLU/Tanh computation into a single torch.where call
  • Eliminates graph break by removing if torch.any(mask)
  • Benchmarked speedup of 6–7% on LAMBench inference tasks
Comments suppressed due to low confidence (3)

deepmd/pt/utils/utils.py:152

  • [nitpick] The variable name sig is ambiguous and shadows common abbreviations; consider using sigmoid or sig_x for clarity.
sig = torch.sigmoid(x)

deepmd/pt/utils/utils.py:154

  • [nitpick] The variable tanh shadows the torch.tanh function; renaming to tanh_part or tanh_x would improve readability.
tanh = torch.tanh(self.slope * (x - self.threshold)) + self.const

deepmd/pt/utils/utils.py:155

  • Add a unit test covering cases where all inputs are below the threshold and where all are above to ensure the vectorized path matches the original branching behavior exactly.
return torch.where(x >= self.threshold, tanh, silu)

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coderabbitai bot commented Jun 9, 2025

📝 Walkthrough

Walkthrough

The forward method of the SiLUT class in deepmd/pt/utils/utils.py was refactored to simplify its logic. The revised implementation removes conditional checks and early returns, instead computing all necessary values and using torch.where to select between the SiLU and tanh-based outputs based on the threshold.

Changes

File(s) Change Summary
deepmd/pt/utils/utils.py Refactored SiLUT.forward to remove conditional branching and simplify value selection logic.

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  • iProzd

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Actionable comments posted: 0

🧹 Nitpick comments (1)
deepmd/pt/utils/utils.py (1)

151-155: Consider eliminating code duplication with the silut_forward function.

The SiLUT.forward method now has identical logic to the silut_forward function (lines 24-30). Consider refactoring to call silut_forward directly to reduce duplication:

 def forward(self, x: torch.Tensor) -> torch.Tensor:
-    sig = torch.sigmoid(x)
-    silu = x * sig
-    tanh = torch.tanh(self.slope * (x - self.threshold)) + self.const
-    return torch.where(x >= self.threshold, tanh, silu)
+    return silut_forward(x, self.threshold, self.slope, self.const)

However, this might introduce minimal function call overhead, so the current approach may be preferred for performance-critical code.

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Reviewing files that changed from the base of the PR and between ab6e300 and a1701fb.

📒 Files selected for processing (1)
  • deepmd/pt/utils/utils.py (1 hunks)
🧰 Additional context used
🧬 Code Graph Analysis (1)
deepmd/pt/utils/utils.py (1)
deepmd/dpmodel/utils/network.py (2)
  • sigmoid (355-356)
  • silu (358-359)
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🔇 Additional comments (1)
deepmd/pt/utils/utils.py (1)

151-155: Excellent performance optimization that eliminates graph breaks.

The refactored implementation successfully removes conditional branching that was causing PyTorch computation graph breaks during inference. The benchmark results showing 6.4-7.1% speedup validate this approach. The mathematical behavior remains identical while achieving better performance.

@caic99 caic99 requested a review from iProzd June 9, 2025 07:58
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codecov bot commented Jun 9, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 84.79%. Comparing base (ab6e300) to head (a1701fb).
⚠️ Report is 86 commits behind head on devel.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #4790      +/-   ##
==========================================
- Coverage   84.80%   84.79%   -0.01%     
==========================================
  Files         698      698              
  Lines       67798    67796       -2     
  Branches     3542     3542              
==========================================
- Hits        57494    57490       -4     
  Misses       9171     9171              
- Partials     1133     1135       +2     

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@iProzd iProzd added this pull request to the merge queue Jun 10, 2025
Merged via the queue into deepmodeling:devel with commit fdc839a Jun 10, 2025
60 checks passed
@iProzd iProzd deleted the infer-silut branch June 10, 2025 18:13
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