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@njzjz njzjz commented May 6, 2025

Fix #4718.
See jax-ml/jax#15617

Summary by CodeRabbit

  • New Features
    • Improved activation functions with optimized and consistent sigmoid computation, including enhanced support for JAX arrays.
  • Refactor
    • Centralized sigmoid logic for better maintainability and compatibility across different array types.

Fix deepmodeling#4718.
See jax-ml/jax#15617

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
Copilot AI review requested due to automatic review settings May 6, 2025 09:51
@github-actions github-actions bot added the Python label May 6, 2025
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Pull Request Overview

This PR fixes a NaN issue in the sigmoid gradient by refactoring the sigmoid implementation for both JAX and non-JAX arrays.

  • Introduces a new helper function, sigmoid_t, which conditionally uses jax.nn.sigmoid for JAX arrays.
  • Updates the activation functions for "sigmoid" and "silu" to leverage sigmoid_t for consistent behavior.
Comments suppressed due to low confidence (1)

deepmd/dpmodel/utils/network.py:337

  • [nitpick] Verify that using sigmoid_t in the 'silu' activation function produces consistent results with the previous implementation, especially for both JAX and non-JAX arrays.
return x * sigmoid_t(x)

@njzjz njzjz linked an issue May 6, 2025 that may be closed by this pull request
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coderabbitai bot commented May 6, 2025

📝 Walkthrough

Walkthrough

A new utility function sigmoid_t is added to centralize and optimize sigmoid activation computation, with special handling for JAX arrays. The get_activation_fn function is refactored to use sigmoid_t for "sigmoid", "silu", and "silut"/"custom_silu" activations, ensuring backend compatibility and reducing code duplication.

Changes

File(s) Change Summary
deepmd/dpmodel/utils/network.py Added sigmoid_t function for backend-aware sigmoid calculation; refactored get_activation_fn to use sigmoid_t for relevant activations.

Sequence Diagram(s)

sequenceDiagram
    participant User
    participant get_activation_fn
    participant sigmoid_t

    User->>get_activation_fn: Request activation function (e.g., "sigmoid", "silu", "silut")
    get_activation_fn->>sigmoid_t: Compute sigmoid (for relevant activations)
    sigmoid_t-->>get_activation_fn: Return sigmoid result
    get_activation_fn-->>User: Return activation function output
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Assessment against linked issues

Objective Addressed Explanation
Fix NaN pressure issue in JAX backend by ensuring correct sigmoid computation (#4718)

Suggested labels

Python


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Reviewing files that changed from the base of the PR and between 01c3c16 and 612291a.

📒 Files selected for processing (1)
  • deepmd/dpmodel/utils/network.py (3 hunks)
🧰 Additional context used
🧬 Code Graph Analysis (1)
deepmd/dpmodel/utils/network.py (3)
deepmd/pd/utils/utils.py (1)
  • sigmoid (39-40)
deepmd/pt/utils/utils.py (1)
  • sigmoid (137-138)
deepmd/tf/common.py (1)
  • sigmoid (150-151)
⏰ Context from checks skipped due to timeout of 90000ms (29)
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🔇 Additional comments (4)
deepmd/dpmodel/utils/network.py (4)

37-47: Excellent implementation of special JAX sigmoid handling!

This new sigmoid_t function properly addresses the NaN gradient issue in JAX by using the optimized jax.nn.sigmoid implementation for JAX arrays, while maintaining compatibility with other array types using the standard implementation. The reference to the JAX discussion shows good research on the problem.


330-330: Good refactoring to use the new sigmoid_t function

Using the new sigmoid_t function for the sigmoid activation ensures consistent handling of JAX arrays across all activation functions.


337-337: Fixes NaN in SiLU activation for JAX

This change addresses the NaN gradient issue for SiLU activation by using the JAX-optimized sigmoid implementation when operating on JAX arrays.


366-366: Fixes NaN in custom SiLU variant for JAX

Consistent with the other activation changes, this modification properly fixes the NaN gradient issue in the custom SiLU/SiLUT variant for JAX arrays.

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codecov bot commented May 6, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 84.81%. Comparing base (01c3c16) to head (612291a).
⚠️ Report is 79 commits behind head on devel.

Additional details and impacted files
@@           Coverage Diff           @@
##            devel    #4724   +/-   ##
=======================================
  Coverage   84.81%   84.81%           
=======================================
  Files         696      696           
  Lines       67264    67267    +3     
  Branches     3541     3540    -1     
=======================================
+ Hits        57047    57050    +3     
+ Misses       9085     9084    -1     
- Partials     1132     1133    +1     

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@njzjz njzjz requested review from iProzd and wanghan-iapcm May 6, 2025 11:02
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue May 8, 2025
Merged via the queue into deepmodeling:devel with commit 97633fb May 8, 2025
60 checks passed
@njzjz njzjz added this to the v3.0.3 milestone May 21, 2025
njzjz added a commit to njzjz/deepmd-kit that referenced this pull request May 21, 2025
Fix deepmodeling#4718.
See jax-ml/jax#15617

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

- **New Features**
- Improved activation functions with optimized and consistent sigmoid
computation, including enhanced support for JAX arrays.
- **Refactor**
- Centralized sigmoid logic for better maintainability and compatibility
across different array types.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
(cherry picked from commit 97633fb)
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
njzjz added a commit to njzjz/deepmd-kit that referenced this pull request May 21, 2025
Fix deepmodeling#4718.
See jax-ml/jax#15617

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

- **New Features**
- Improved activation functions with optimized and consistent sigmoid
computation, including enhanced support for JAX arrays.
- **Refactor**
- Centralized sigmoid logic for better maintainability and compatibility
across different array types.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
(cherry picked from commit 97633fb)
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@ustc.edu.cn>
@coderabbitai coderabbitai bot mentioned this pull request May 21, 2025
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BUG for running JAX-Lammps with model converted from DPA3

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