Fix feature alignment when applying XGBoost/HistGradientBoosting weights without specifying ss_main_score

[Copilot]

Problem

When training an XGBoost or HistGradientBoosting model with a specific --ss_main_score parameter and then applying the trained weights without specifying the same parameter, features become misaligned, causing incorrect scoring results.

Example of the issue:

# Step 1: Train with specific main score
pyprophet score --in data.osw --level=ms1ms2 --classifier=XGBoost --ss_main_score=var_dotprod_score

The model trains successfully with var_dotprod_score as the main score, showing correct feature importances:

# Step 2: Apply weights WITHOUT specifying the main score
pyprophet score --in data.osw --level=ms1ms2 --classifier=XGBoost --apply_weights=weights.bin

This applies weights to incorrect features because --ss_main_score defaults to auto, potentially selecting a different main score and changing the feature order:

The root cause is that during training, features are prepared based on the specified ss_main_score, but when applying weights, if this parameter is not specified, it defaults to auto, which may select a different main score. This changes the feature order, causing the model to apply weights to the wrong features.

Solution

This PR stores metadata (ss_main_score, classifier, level) alongside the trained model and automatically restores the correct ss_main_score when applying weights.

Implementation

1. Enhanced Model Serialization (pyprophet/io/_base.py, pyprophet/io/scoring/osw.py)

Models are now saved with metadata:

model_data = {
    "model": weights,
    "ss_main_score": self.config.runner.ss_main_score,
    "classifier": self.classifier,
    "level": self.level,
}

2. Automatic Metadata Restoration (pyprophet/scoring/runner.py)

When loading weights:

• Detects new format (dict with metadata) vs old format (model only)
• If --ss_main_score=auto (default), automatically uses the stored value
• Validates level and classifier compatibility
• Updates the ss_use_dynamic_main_score flag for correct semi-supervised learning behavior
• Provides informative logging about what's happening

3. Backward Compatibility

Old weight files (without metadata) are automatically detected and still work with an appropriate warning:

[WARNING] Loading weights from old format file (no metadata).
[WARNING] Feature alignment cannot be automatically verified.
[WARNING] Make sure to specify the same --ss_main_score as used during training.

Usage

After this fix, applying weights no longer requires manually specifying --ss_main_score:

# Train with specific main score
pyprophet score --in data.osw --classifier=XGBoost --ss_main_score=var_dotprod_score

# Apply weights - ss_main_score automatically restored
pyprophet score --in data.osw --classifier=XGBoost --apply_weights=weights.bin
# Output: Using stored ss_main_score='var_dotprod_score' from weights file
# Result: Correct feature alignment and accurate scoring ✓

Benefits

• User-friendly: No need to remember which ss_main_score was used during training
• Error prevention: Automatic validation prevents feature misalignment
• Clear feedback: Informative logging shows what's being applied
• Backward compatible: Old weight files continue to work with warnings
• No breaking changes: Existing workflows work as before

Testing

Comprehensive testing demonstrates:

• Metadata is correctly saved and loaded
• Automatic restoration works as expected
• Old format files remain compatible
• Feature alignment is maintained across training and application phases

Related

Fixes issue: "--apply_weights requires --ss_main_score to be specified as in the original command"

Related to draft PR #117 which explored feature name tracking approaches.

Original prompt

---

This section details on the original issue you should resolve

<issue_title>--apply_weights requires --ss_main_score to be specified as in the original command</issue_title>
<issue_description>I get unexpected results when using --apply_weights with XGBoost if a --ss_main_score was set manually.

E.g.

pyprophet score --in in.oswpq --level=ms1ms2 --classifier=XGBoost --ss_main_score=var_dotprod_score

• Trains the model as expected

However if this command is used
pyprophet score --in in.oswpq --level=ms1ms2 --classifier=XGBoost --apply_weights=weights.bin

The weights are applied to the incorrect scores

(Same weights on different columns)

To get the expected results the --ss_main_score has to be specified as in the original run
pyprophet score --in in.oswpq --level=ms1ms2 --classifier=XGBoost --ss_main_score=var_dotprod_score --apply_weights=weights.bin

It would be nice if this was detected automatically somehow</issue_description>

Comments on the Issue (you are @copilot in this section)

@singjc I think keeping track of the feature names, something similar to the draft PR #117, would probably be able to make this automatic. Need to check if the issue is the same with the other models, and file types.

Fixes #151

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