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docs: record that n_poses was checked for provenance leakage and is clean - #26

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halleluyaholudele/docs-nposes-provenance-check
Oct 25, 2026
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Follow-up measurement on HAL-4071, recorded because it is the first question a reviewer asks after reading the probe.

n_poses sits on the boundary the probe draws. It is the number of modes Vina returned — a property of the run — yet it is in the feature matrix and arguably says something about the complex. The 13 Uni-Dock rows ran at exhaustiveness 16, so it could plausibly encode the engine.

Measured 2026-10-25

              count   mean    std   min  max
CPU Vina      574     8.833   0.728   2    9
Uni-Dock GPU   13     8.538   1.664   3    9

CPU values: {9: 531, 8: 21, 7: 9, 5: 6, 4: 4, 6: 2, 2: 1}
GPU values: {9: 12, 3: 1}

The distributions overlap almost entirely; the only GPU-only value is a single row.

n_poses alone, receptor-grouped macro-F1   0.1892
majority-class floor                       0.1894

Marginally below the floor, which is noise. No label signal, not proxying the engine — so it stays a feature rather than being removed on suspicion.

Also recorded

assert_provenance_is_not_a_feature was run against the rebuilt matrices, not only unit-tested: it passes on ml_ready_dataset.parquet and dataset_holdout.parquet, and none of the three provenance columns reaches X_train_eligible.parquet (478 × 2547), which is what the model actually sees.

Writing an assertion is not the same as it holding, and the doc should say which one was done.

No-Linear-Issue: a measurement recorded against HAL-4071, which is already Done; too small to warrant its own issue.

…lean

n_poses sits on the boundary the probe draws. It is the number of modes Vina
returned, so a property of the run, yet it is in the feature matrix and
arguably says something about the complex -- and the 13 GPU rows ran at
exhaustiveness 16, so it could plausibly encode the engine.

Measured: the distributions overlap almost entirely (both dominated by 9,
with one GPU-only value from a single row), and n_poses alone under
receptor-grouped CV scores 0.1892 against a floor of 0.1894 -- marginally
below, which is noise. It carries no label signal and is not proxying the
engine, so it stays a feature.

Also recorded: assert_provenance_is_not_a_feature was run against the
rebuilt matrices rather than only unit-tested, and none of the three
provenance columns reaches X_train_eligible.parquet, which is what the model
actually sees. Writing an assertion is not the same as it holding.
@hallelx2
hallelx2 merged commit 3f9e81d into main Oct 25, 2026
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hallelx2 deleted the halleluyaholudele/docs-nposes-provenance-check branch October 25, 2026 07:41
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