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Publish MolAS Active Learning AI4DD dataset and research artifacts
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#!/usr/bin/env python3
"""Validate supplied input schemas and feature ordering; never fit models."""
import argparse
import json
import numpy as np
import run_experiment as runner
from release_support import add_path_arguments
def main():
parser = argparse.ArgumentParser(description=__doc__)
add_path_arguments(parser)
args = parser.parse_args()
runner.configure_paths(args)
ids, scores, runtimes, features, folds = runner.load_inputs()
if not np.isfinite(runtimes).all() or (runtimes < 0).any():
raise ValueError("Runtime matrix must contain finite, nonnegative seconds")
report = {
"status": "pass", "complexes": len(ids), "algorithms": scores.shape[1],
"combined_features": features.shape[1],
"held_out_fold_sizes": {str(i): int((folds == i).sum()) for i in range(5)},
"feature_order_check": "Exact match to supplied producer-verified feature ID file; provenance is not inferred from dimensions.",
"input_files": runner.build_run_context()["input_files"],
}
print(json.dumps(report, indent=2))
if __name__ == "__main__":
main()