#!/usr/bin/env python3 """Analyze PPI-L4 contamination gap vs protein popularity (study depth). Addresses expert panel review findings R4-4 and R1-5: Is the L4 temporal contamination gap (pre-2015 vs post-2020) driven by genuine memorization, or confounded with protein study depth / popularity? Approach: 1. Load L4 dataset with gene symbols and temporal groups 2. Map gene symbols → network degree (from PPI DB protein_protein_pairs) 3. Load predictions from each model 4. Stratify accuracy by temporal_group × degree_bin (high/low median split) 5. If pre-2015 advantage persists in both degree bins → true contamination If advantage only in high-degree → popularity confound Output: Markdown table to stdout and results/ppi_llm/contamination_vs_popularity.md Usage: PYTHONPATH=src python scripts_ppi/analyze_ppi_contamination.py \\ --db-path data/negbiodb_ppi.db \\ --results-dir results/ppi_llm/ """ from __future__ import annotations import argparse import json import re from pathlib import Path import numpy as np PROJECT_ROOT = Path(__file__).resolve().parent.parent DEFAULT_DB = PROJECT_ROOT / "data" / "negbiodb_ppi.db" DEFAULT_RESULTS = PROJECT_ROOT / "results" / "ppi_llm" DATASET_PATH = PROJECT_ROOT / "exports" / "ppi_llm" / "ppi_l4_dataset.jsonl" def load_l4_dataset(dataset_path: Path) -> list[dict]: """Load L4 dataset records.""" records = [] with open(dataset_path) as f: for line in f: records.append(json.loads(line)) return records def load_protein_degrees(db_path: Path) -> dict[str, float]: """Load gene_symbol → network degree from PPI pairs parquet (fast). Falls back to DB query if parquet is unavailable. """ parquet_path = db_path.parent.parent / "exports" / "ppi" / "negbiodb_ppi_pairs.parquet" if parquet_path.exists(): import pandas as pd df = pd.read_parquet( parquet_path, columns=["gene_symbol_1", "protein1_degree"], ) df = df.dropna(subset=["gene_symbol_1", "protein1_degree"]) degrees = df.groupby("gene_symbol_1")["protein1_degree"].max().to_dict() return degrees # Fallback: slow DB query (~160s on 2.2M rows) import sqlite3 conn = sqlite3.connect(str(db_path)) try: rows = conn.execute(""" SELECT p.gene_symbol, MAX(pp.protein1_degree) FROM proteins p JOIN protein_protein_pairs pp ON p.protein_id = pp.protein1_id WHERE p.gene_symbol IS NOT NULL AND pp.protein1_degree IS NOT NULL GROUP BY p.gene_symbol """).fetchall() finally: conn.close() return {row[0]: row[1] for row in rows} def load_predictions(results_dir: Path) -> dict[str, dict[str, str]]: """Load predictions for all L4 runs. Returns: Dict mapping run_name → {question_id: prediction_text} """ all_preds = {} for run_dir in sorted(results_dir.iterdir()): if not run_dir.is_dir(): continue if not run_dir.name.startswith("ppi-l4_"): continue pred_file = run_dir / "predictions.jsonl" if not pred_file.exists(): continue preds = {} with open(pred_file) as f: for line in f: rec = json.loads(line) qid = rec.get("question_id") pred = rec.get("prediction", "") if qid: preds[qid] = pred all_preds[run_dir.name] = preds return all_preds def parse_l4_prediction(text: str) -> str | None: """Parse L4 prediction to 'tested' or 'untested'.""" if not text: return None low = text.strip().lower() if "tested" in low and "untested" not in low and "not tested" not in low: return "tested" if "untested" in low or "not tested" in low: return "untested" return None def parse_run_name(name: str) -> tuple[str, str] | None: """Extract (model, config) from run name.""" m = re.match(r"ppi-l4_(.+?)_(zero-shot|3-shot)(?:_fs\d+)?$", name) if m: return m.group(1), m.group(2) return None def analyze( dataset: list[dict], degrees: dict[str, float], all_preds: dict[str, dict[str, str]], ) -> str: """Run the contamination vs popularity analysis.""" lines = ["# Contamination vs Protein Popularity Analysis (PPI-L4)", ""] lines.append("**Question:** Is the temporal contamination gap driven by " "memorization or protein popularity?") lines.append("") # Enrich dataset with degree info tested_records = [r for r in dataset if r.get("temporal_group") in ("pre_2015", "post_2020")] pair_degrees = [] for rec in tested_records: meta = rec.get("metadata", {}) g1 = meta.get("gene_symbol_1", "") g2 = meta.get("gene_symbol_2", "") d1 = degrees.get(g1, 0) d2 = degrees.get(g2, 0) pair_degrees.append((d1 + d2) / 2.0) if not pair_degrees: return "\n".join(lines + ["No tested records with degree data found."]) median_deg = float(np.median(pair_degrees)) lines.append(f"**Median pair degree:** {median_deg:.1f}") lines.append(f"**Tested records with temporal group:** {len(tested_records)}") lines.append("") # Per-model analysis header = "| Model | Config | Pre-2015 High | Pre-2015 Low | Post-2020 High | Post-2020 Low | Gap High | Gap Low |" sep = "|---|---|---|---|---|---|---|---|" lines.extend([header, sep]) for run_name, preds in sorted(all_preds.items()): parsed = parse_run_name(run_name) if not parsed: continue model, config = parsed # Compute accuracy in 4 cells: temporal_group × degree_bin cells = {} for group in ["pre_2015", "post_2020"]: for deg_bin in ["high", "low"]: cells[(group, deg_bin)] = {"correct": 0, "total": 0} for rec, avg_deg in zip(tested_records, pair_degrees): qid = rec["question_id"] pred_text = preds.get(qid) if pred_text is None: continue parsed_pred = parse_l4_prediction(pred_text) if parsed_pred is None: continue group = rec["temporal_group"] deg_bin = "high" if avg_deg >= median_deg else "low" cells[(group, deg_bin)]["total"] += 1 if parsed_pred == rec["gold_answer"]: cells[(group, deg_bin)]["correct"] += 1 def acc(g: str, d: str) -> float | None: c = cells[(g, d)] return c["correct"] / c["total"] if c["total"] > 0 else None pre_h = acc("pre_2015", "high") pre_l = acc("pre_2015", "low") post_h = acc("post_2020", "high") post_l = acc("post_2020", "low") gap_h = (pre_h - post_h) if pre_h is not None and post_h is not None else None gap_l = (pre_l - post_l) if pre_l is not None and post_l is not None else None def fmt(v: float | None) -> str: return f"{v:.3f}" if v is not None else "—" lines.append( f"| {model} | {config} | {fmt(pre_h)} | {fmt(pre_l)} | " f"{fmt(post_h)} | {fmt(post_l)} | {fmt(gap_h)} | {fmt(gap_l)} |" ) # Model-averaged summary (aggregate 3-shot fs0/fs1/fs2 → mean) from collections import defaultdict model_gaps: dict[str, dict[str, list[float]]] = defaultdict(lambda: defaultdict(list)) for run_name, preds in sorted(all_preds.items()): parsed = parse_run_name(run_name) if not parsed: continue model, config = parsed cells_local: dict[tuple[str, str], dict[str, int]] = {} for group in ["pre_2015", "post_2020"]: for deg_bin in ["high", "low"]: cells_local[(group, deg_bin)] = {"correct": 0, "total": 0} for rec, avg_deg in zip(tested_records, pair_degrees): qid = rec["question_id"] pred_text = preds.get(qid) if pred_text is None: continue parsed_pred = parse_l4_prediction(pred_text) if parsed_pred is None: continue group = rec["temporal_group"] deg_bin = "high" if avg_deg >= median_deg else "low" cells_local[(group, deg_bin)]["total"] += 1 if parsed_pred == rec["gold_answer"]: cells_local[(group, deg_bin)]["correct"] += 1 def acc_local(g: str, d: str) -> float | None: c = cells_local[(g, d)] return c["correct"] / c["total"] if c["total"] > 0 else None gh = acc_local("pre_2015", "high") gl = acc_local("pre_2015", "low") ph = acc_local("post_2020", "high") pl = acc_local("post_2020", "low") if gh is not None and ph is not None: model_gaps[model]["gap_high"].append(gh - ph) if gl is not None and pl is not None: model_gaps[model]["gap_low"].append(gl - pl) lines.extend(["", "## Model-Averaged Summary", ""]) lines.append("| Model | Avg Gap High | Avg Gap Low | Verdict |") lines.append("|---|---|---|---|") for model in sorted(model_gaps.keys()): gh_vals = model_gaps[model]["gap_high"] gl_vals = model_gaps[model]["gap_low"] avg_gh = float(np.mean(gh_vals)) if gh_vals else None avg_gl = float(np.mean(gl_vals)) if gl_vals else None if avg_gh is not None and avg_gl is not None: if avg_gh > 0.15 and avg_gl > 0.15: if avg_gl >= avg_gh: verdict = "True contamination (stronger for obscure)" else: verdict = "True contamination" elif avg_gh > 0.15: verdict = "Popularity confound" else: verdict = "No significant gap" else: verdict = "Insufficient data" fmt_gh = f"{avg_gh:.3f}" if avg_gh is not None else "—" fmt_gl = f"{avg_gl:.3f}" if avg_gl is not None else "—" lines.append(f"| {model} | {fmt_gh} | {fmt_gl} | {verdict} |") # Interpretation lines.extend(["", "## Interpretation Guide", ""]) lines.append("- **Gap High > 0.15 AND Gap Low > 0.15:** True contamination " "(memorization persists regardless of protein popularity)") lines.append("- **Gap High > 0.15 BUT Gap Low ≈ 0:** Popularity confound " "(well-studied proteins drive the gap)") lines.append("- **Gap Low > Gap High:** Contamination stronger for " "obscure proteins (pure memorization signal)") return "\n".join(lines) def main(): parser = argparse.ArgumentParser(description="PPI-L4 contamination vs popularity") parser.add_argument("--db-path", type=Path, default=DEFAULT_DB) parser.add_argument("--results-dir", type=Path, default=DEFAULT_RESULTS) parser.add_argument("--dataset", type=Path, default=DATASET_PATH) args = parser.parse_args() print("Loading L4 dataset...") dataset = load_l4_dataset(args.dataset) print(f" {len(dataset)} records") print("Loading protein degrees from DB...") degrees = load_protein_degrees(args.db_path) print(f" {len(degrees)} proteins with degree data") print("Loading predictions...") all_preds = load_predictions(args.results_dir) print(f" {len(all_preds)} L4 runs found") result = analyze(dataset, degrees, all_preds) print(f"\n{result}") out_path = args.results_dir / "contamination_vs_popularity.md" out_path.parent.mkdir(parents=True, exist_ok=True) with open(out_path, "w") as f: f.write(result) print(f"\nSaved: {out_path}") if __name__ == "__main__": main()