Patch non-repeative sampling "inv_pop_f" #300

Vibsteamer · 2025-07-24T15:39:36Z

using non-repeative sampling instead of the original repeative sampling when using "candi_sel_prob": "inv_pop_f".
random.choices -> numpy.random.choice(replace=False)

The original behavior could take a large portion of repeated long-tail low-frequency smaples (the longer the tail, the worse the case), causing tens of percents of repeated downstream fp calculations, moreover amplifying the noise in labels from these high-force configurations.

The non-repeated sampling re-nomalizes the prob after screening out each picked sample

Summary by CodeRabbit

Bug Fixes
- Improved candidate selection process to ensure unique selections when limiting the number of candidates, preventing duplicates in the output.
Tests
- Updated tests to reflect changes in the candidate selection method and to ensure correct probability handling and uniqueness of selected candidates.

optimized for non-repeative sampling

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coderabbitai · 2025-07-24T15:41:02Z

📝 Walkthrough

Walkthrough

The candidate selection logic in the adaptive lower report module was updated to use numpy.random.choice for random sampling without replacement, ensuring unique candidates are selected. Corresponding test code was updated to mock and verify the new sampling method, including changes to function signatures and assertions to match the revised approach.

Changes

File(s)	Change Summary
dpgen2/exploration/report/report_adaptive_lower.py	Modified candidate selection to use `np.random.choice` for sampling without replacement, ensuring unique candidates.
tests/exploration/test_report_adaptive_lower.py	Updated test mock and assertions to align with new sampling logic and function signature.

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🎯 2 (Simple) | ⏱️ ~8 minutes

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wanghan-iapcm

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📥 Commits

Reviewing files that changed from the base of the PR and between 8aaa7ca and f0e844d.

📒 Files selected for processing (2)

dpgen2/exploration/report/report_adaptive_lower.py (1 hunks)
tests/exploration/test_report_adaptive_lower.py (1 hunks)

🔇 Additional comments (3)

dpgen2/exploration/report/report_adaptive_lower.py (1)

449-455: LGTM! Excellent implementation of non-repetitive sampling.

The replacement of random.choices with np.random.choice using replace=False successfully addresses the PR objective of eliminating repetitive sampling. The probability normalization with p=prob / np.sum(prob) ensures the sampling distribution remains correct after each selection.

This change will effectively reduce redundant downstream fingerprint calculations and improve the quality of sampled data by avoiding repeated low-frequency samples.

tests/exploration/test_report_adaptive_lower.py (2)

200-221: Test implementation correctly mirrors the production code changes.

The mock function has been properly updated to match the new numpy.random.choice signature and behavior:

Parameters now match (a, size=None, replace=False, p=None)

Returns indices instead of candidate tuples

Probability assertions verify the correct inverse population distribution

The test logic ensures that the sampling behavior is correctly validated.

226-226: Mock patching target correctly updated.

The patch target has been properly changed from random.choices to numpy.random.choice to align with the production code changes.

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codecov · 2025-07-25T02:44:19Z

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 84.22%. Comparing base (8aaa7ca) to head (f0e844d).
⚠️ Report is 8 commits behind head on master.

Additional details and impacted files

@@           Coverage Diff           @@
##           master     #300   +/-   ##
=======================================
  Coverage   84.22%   84.22%           
=======================================
  Files         104      104           
  Lines        6111     6112    +1     
=======================================
+ Hits         5147     5148    +1     
  Misses        964      964

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Vibsteamer and others added 3 commits July 24, 2025 23:05

Update report_adaptive_lower.py

ee10a8e

Update test_report_adaptive_lower.py

9f50df6

optimized for non-repeative sampling

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

f0e844d

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

zjgemi approved these changes Jul 25, 2025

View reviewed changes

zjgemi merged commit 0a47c2e into deepmodeling:master Jul 25, 2025
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Patch non-repeative sampling "inv_pop_f" #300

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