#!/usr/bin/env python3 """Collect CT baseline results into summary tables. Reads all results.json files from results/ct_baselines/ and produces: - results/ct_table_m1.csv + .md — M1 metrics (model × split × negative) - results/ct_table_m2.csv + .md — M2 metrics (model × split) Usage: python scripts_ct/collect_ct_results.py python scripts_ct/collect_ct_results.py --results-dir results/ct_baselines --out results/ python scripts_ct/collect_ct_results.py --aggregate-seeds """ from __future__ import annotations import argparse import json import logging import sys from pathlib import Path import numpy as np import pandas as pd logging.basicConfig(level=logging.INFO, format="%(levelname)s %(message)s") logger = logging.getLogger(__name__) ROOT = Path(__file__).parent.parent # M1 metrics (in display order) M1_METRICS = ["auroc", "auprc", "mcc", "log_auc", "accuracy", "f1"] M1_METRIC_NAMES = { "auroc": "AUROC", "auprc": "AUPRC", "mcc": "MCC", "log_auc": "LogAUC", "accuracy": "Acc", "f1": "F1", } # M2 metrics (in display order) M2_METRICS = ["macro_f1", "weighted_f1", "mcc", "accuracy"] M2_METRIC_NAMES = { "macro_f1": "Macro-F1", "weighted_f1": "Wtd-F1", "mcc": "MCC", "accuracy": "Acc", } MODEL_ORDER = ["xgboost", "mlp", "gnn"] SPLIT_ORDER = ["random", "cold_drug", "cold_condition", "temporal", "scaffold", "degree_balanced"] NEG_ORDER = ["negbiodb", "uniform_random", "degree_matched"] def load_results(results_dir: Path) -> pd.DataFrame: """Walk results_dir and load all results.json files.""" rows = [] for json_path in sorted(results_dir.glob("*/results.json")): try: with open(json_path) as f: data = json.load(f) except (json.JSONDecodeError, OSError) as e: logger.warning("Failed to read %s: %s", json_path, e) continue row: dict = { "model": data.get("model", "?"), "task": data.get("task", "?"), "split": data.get("split", "?"), "negative": data.get("negative", "?"), "dataset": data.get("dataset", "?"), "seed": data.get("seed", -1), "n_train": data.get("n_train", 0), "n_val": data.get("n_val", 0), "n_test": data.get("n_test", 0), } metrics = data.get("test_metrics", {}) for m in M1_METRICS + M2_METRICS: row[m] = metrics.get(m, float("nan")) # M2 per-class accuracy per_class = metrics.get("per_class_accuracy", {}) for cat in ["efficacy", "enrollment", "other", "strategic", "safety", "design", "regulatory", "pharmacokinetic"]: row[f"acc_{cat}"] = per_class.get(cat, float("nan")) rows.append(row) if not rows: logger.warning("No results.json files found in %s", results_dir) return pd.DataFrame() df = pd.DataFrame(rows) logger.info("Loaded %d result files.", len(df)) return df def build_m1_table(df: pd.DataFrame) -> pd.DataFrame: """Build M1 summary table.""" m1 = df[df["task"] == "m1"].copy() if m1.empty: return pd.DataFrame() cols = ["model", "dataset", "split", "negative", "seed", "n_test"] + M1_METRICS return m1[cols].sort_values(["model", "dataset", "split", "negative", "seed"]).reset_index(drop=True) def build_m2_table(df: pd.DataFrame) -> pd.DataFrame: """Build M2 summary table.""" m2 = df[df["task"] == "m2"].copy() if m2.empty: return pd.DataFrame() per_class_cols = [f"acc_{cat}" for cat in ["efficacy", "enrollment", "other", "strategic", "safety", "design", "regulatory", "pharmacokinetic"]] cols = ["model", "split", "seed", "n_test"] + M2_METRICS + per_class_cols available_cols = [c for c in cols if c in m2.columns] return m2[available_cols].sort_values(["model", "split", "seed"]).reset_index(drop=True) def aggregate_over_seeds(df: pd.DataFrame, task: str) -> pd.DataFrame: """Aggregate metrics over seeds.""" if df.empty: return pd.DataFrame() metrics = M1_METRICS if task == "m1" else M2_METRICS group_cols = ["model", "split", "negative"] if task == "m1" else ["model", "split"] if task == "m1": group_cols.append("dataset") agg_map: dict = {"seed": "nunique", "n_test": "mean"} for m in metrics: agg_map[m] = ["mean", "std"] grouped = df.groupby(group_cols, dropna=False).agg(agg_map) grouped.columns = [ "n_seeds" if col == ("seed", "nunique") else "n_test_mean" if col == ("n_test", "mean") else f"{col[0]}_{col[1]}" for col in grouped.columns.to_flat_index() ] return grouped.reset_index() def _fmt(val: float) -> str: return f"{val:.3f}" if np.isfinite(val) else "—" def _fmt_ms(mean: float, std: float) -> str: if np.isnan(mean): return "—" if np.isnan(std): return f"{mean:.3f}" return f"{mean:.3f}±{std:.3f}" def format_m1_markdown(table: pd.DataFrame) -> str: """Format M1 table as Markdown.""" lines = [] headers = " | ".join(f"**{M1_METRIC_NAMES[m]}**" for m in M1_METRICS) lines.append(f"| **Model** | **Dataset** | **Split** | **Negative** | **Seed** | {headers} |") lines.append("|" + "---|" * (5 + len(M1_METRICS))) for _, row in table.iterrows(): vals = " | ".join(_fmt(row[m]) for m in M1_METRICS) lines.append(f"| {row['model']} | {row['dataset']} | {row['split']} | {row['negative']} | {row['seed']} | {vals} |") return "\n".join(lines) def format_m2_markdown(table: pd.DataFrame) -> str: """Format M2 table as Markdown.""" lines = [] headers = " | ".join(f"**{M2_METRIC_NAMES[m]}**" for m in M2_METRICS) lines.append(f"| **Model** | **Split** | **Seed** | {headers} |") lines.append("|" + "---|" * (3 + len(M2_METRICS))) for _, row in table.iterrows(): vals = " | ".join(_fmt(row[m]) for m in M2_METRICS) lines.append(f"| {row['model']} | {row['split']} | {row['seed']} | {vals} |") return "\n".join(lines) def summarize_exp_ct1(df: pd.DataFrame, out_dir: Path) -> None: """Exp CT-1 inflation analysis: compare negbiodb vs random/degree-matched. Shows AUROC delta for each model under random split, M1 balanced. """ m1_random = df[(df["task"] == "m1") & (df["split"] == "random") & (df["dataset"] == "balanced")] if m1_random.empty or len(m1_random["negative"].unique()) < 2: logger.info("Not enough Exp CT-1 data for inflation analysis.") return lines = [ "# Exp CT-1: Negative Source Inflation Analysis", "", "AUROC by model × negative source (M1, random split, balanced):", "", "| Model | NegBioDB | Uniform Random | Degree Matched | Delta (DM - NB) |", "|-------|----------|----------------|----------------|-----------------|", ] for model in MODEL_ORDER: sub = m1_random[m1_random["model"] == model] if sub.empty: continue nb = sub[sub["negative"] == "negbiodb"]["auroc"].mean() ur = sub[sub["negative"] == "uniform_random"]["auroc"].mean() dm = sub[sub["negative"] == "degree_matched"]["auroc"].mean() delta = dm - nb if np.isfinite(dm) and np.isfinite(nb) else float("nan") lines.append( f"| {model} | {_fmt(nb)} | {_fmt(ur)} | {_fmt(dm)} | {_fmt(delta)} |" ) text = "\n".join(lines) (out_dir / "ct_exp_ct1_inflation.md").write_text(text) logger.info("Exp CT-1 inflation analysis saved → ct_exp_ct1_inflation.md") print("\n" + text) def main(argv: list[str] | None = None) -> int: parser = argparse.ArgumentParser(description="Collect CT baseline results.") parser.add_argument("--results-dir", type=Path, default=ROOT / "results" / "ct_baselines") parser.add_argument("--out", type=Path, default=ROOT / "results") parser.add_argument("--aggregate-seeds", action="store_true") args = parser.parse_args(argv) df = load_results(args.results_dir) if df.empty: logger.error("No results found.") return 1 args.out.mkdir(parents=True, exist_ok=True) # M1 table m1_table = build_m1_table(df) if not m1_table.empty: m1_table.to_csv(args.out / "ct_table_m1.csv", index=False) (args.out / "ct_table_m1.md").write_text(format_m1_markdown(m1_table)) logger.info("M1 table: %d rows → ct_table_m1.csv + .md", len(m1_table)) print("\n" + "=" * 60) print("CT-M1 Results") print("=" * 60) print(m1_table[["model", "dataset", "split", "negative", "auroc", "auprc", "mcc"]].to_string(index=False)) else: logger.info("No M1 results found.") # M2 table m2_table = build_m2_table(df) if not m2_table.empty: m2_table.to_csv(args.out / "ct_table_m2.csv", index=False) (args.out / "ct_table_m2.md").write_text(format_m2_markdown(m2_table)) logger.info("M2 table: %d rows → ct_table_m2.csv + .md", len(m2_table)) print("\n" + "=" * 60) print("CT-M2 Results") print("=" * 60) print(m2_table[["model", "split", "macro_f1", "weighted_f1", "mcc"]].to_string(index=False)) else: logger.info("No M2 results found.") # Aggregated tables if args.aggregate_seeds: m1_df = df[df["task"] == "m1"] m2_df = df[df["task"] == "m2"] if not m1_df.empty: agg_m1 = aggregate_over_seeds(m1_df, "m1") agg_m1.to_csv(args.out / "ct_table_m1_aggregated.csv", index=False) logger.info("Aggregated M1 table saved.") if not m2_df.empty: agg_m2 = aggregate_over_seeds(m2_df, "m2") agg_m2.to_csv(args.out / "ct_table_m2_aggregated.csv", index=False) logger.info("Aggregated M2 table saved.") # Exp CT-1 inflation analysis (compare negbiodb vs random/degree-matched) summarize_exp_ct1(df, args.out) print("\n" + "=" * 60) logger.info("Done. %d total runs collected.", len(df)) return 0 if __name__ == "__main__": sys.exit(main())