#!/usr/bin/env python3 """Aggregate all fold/seed/checkpoint metrics for paper analysis.""" import json import argparse from pathlib import Path import pandas as pd from run_experiment import METHODS, atomic_json from release_support import add_path_arguments def main() -> None: parser = argparse.ArgumentParser(description="Summarize existing acquisition diagnostics; no MolAS training or figure reproduction.") add_path_arguments(parser, inputs=False) parser.add_argument("--methods", nargs="+", choices=METHODS, default=list(METHODS)) parser.add_argument("--folds", nargs="+", type=int, choices=range(5), default=list(range(5))) parser.add_argument("--seeds", nargs="+", type=int, default=[0, 1, 2]) parser.add_argument("--smoke-test", action="store_true") args = parser.parse_args() if "plain_mean_ucb" not in args.methods: parser.error("The historical ratio/delta summaries require plain_mean_ucb in --methods") records = [] shares = [] for method in args.methods: for fold in args.folds: for seed in args.seeds: root = args.output_dir / ("smoke" if args.smoke_test else "runs") / method / f"fold{fold}" / f"seed{seed}" for percentage in range(1, 101): label = f"{percentage:03d}pct" reconstruction = json.loads((root / "reconstruction_metrics" / f"metrics_{label}.json").read_text()) runtime = json.loads((root / "runtime_prediction_metrics" / f"metrics_{label}.json").read_text()) records.append({"method": method, "fold": fold, "seed": seed, **reconstruction, **runtime}) if percentage in {10, 20, 30, 40}: distribution = pd.read_csv(root / "algorithm_query_distributions" / f"distribution_{label}.csv") shares.append({ "method": method, "fold": fold, "seed": seed, "percentage": percentage, "max_algorithm_share": distribution["cumulative_share"].max(), "min_algorithm_share": distribution["cumulative_share"].min(), }) frame = pd.DataFrame(records) summary = frame.groupby(["method", "percentage"]).agg( runtime_mean=("cumulative_true_runtime", "mean"), runtime_std=("cumulative_true_runtime", "std"), unqueried_mae_mean=("unqueried_mae", "mean"), unqueried_mae_std=("unqueried_mae", "std"), ndcg_at_3_mean=("ndcg_at_3", "mean"), ndcg_at_3_std=("ndcg_at_3", "std"), top1_mean=("top1_agreement", "mean"), top1_std=("top1_agreement", "std"), vbs_regret_mean=("vbs_regret", "mean"), vbs_regret_std=("vbs_regret", "std"), ).reset_index() baseline = summary[summary.method == "plain_mean_ucb"].set_index("percentage") summary["runtime_ratio_to_plain"] = summary.apply( lambda row: row.runtime_mean / baseline.loc[row.percentage, "runtime_mean"], axis=1 ) summary["mae_delta_to_plain"] = summary.apply( lambda row: row.unqueried_mae_mean - baseline.loc[row.percentage, "unqueried_mae_mean"], axis=1 ) summary["ndcg_delta_to_plain"] = summary.apply( lambda row: row.ndcg_at_3_mean - baseline.loc[row.percentage, "ndcg_at_3_mean"], axis=1 ) output = args.output_dir / ("smoke_summary" if args.smoke_test else "summary") output.mkdir(parents=True, exist_ok=True) atomic_json(output / "summary_scope.json", {"methods": args.methods, "folds": args.folds, "seeds": args.seeds, "smoke_test": args.smoke_test, "records": len(frame), "aggregation": "Descriptive means and standard deviations over the selected fold-seed records; not independent confidence intervals."}) frame.to_csv(output / "all_checkpoint_metrics.csv", index=False) summary.to_csv(output / "method_checkpoint_summary.csv", index=False) pd.DataFrame(shares).to_csv(output / "algorithm_share_key_checkpoints.csv", index=False) print(summary[summary.percentage.isin([10, 20, 30, 40])].to_string(index=False)) if __name__ == "__main__": main()