"""Phase 6: Quality Audit — calibration, bias, per-source/family.""" import json, time from pathlib import Path from collections import Counter import numpy as np from scipy import stats OUT = Path("scripts/audit_reports") DATASET = "dataset/entries_final_v3.json" AUDIT_DIR = Path.cwd() if Path.cwd().name == "Scandium-Dataset" else Path("/home/shamique/Scandium Labs SSB/Scandium-Dataset") severity_counts = {"CRITICAL": 0, "HIGH": 0, "MEDIUM": 0, "LOW": 0, "PASS": 0} findings = [] def finding(severity, phase, check, status, detail): severity_counts[severity] += 1 findings.append({"severity": severity, "phase": phase, "check": check, "status": status, "detail": str(detail)[:200]}) s = "🔴" if severity == "CRITICAL" else "🟠" if severity == "HIGH" else "🟡" if severity == "MEDIUM" else "🔵" if severity == "LOW" else "✅" print(f" {s} [{severity:8s}] {check}: {str(detail)[:120]}") def main(): print("=" * 60) print(" PHASE 6: QUALITY AUDIT") print("=" * 60) with open(AUDIT_DIR / DATASET) as f: entries = json.load(f) N = len(entries) scores = np.array([e.get("quality_score", 0) for e in entries]) sub_scores = {k: np.array([e.get("quality_sub_scores", {}).get(k, 0) for e in entries]) for k in ["geometry", "dft", "metadata", "novelty", "chemical"]} print(f"\n--- Score Distribution ---") print(f" Mean: {np.mean(scores):.2f}, Median: {np.median(scores):.2f}, Std: {np.std(scores):.2f}") print(f" Min: {np.min(scores):.1f}, Max: {np.max(scores):.1f}") # Score bins histogram bins = np.arange(0, 101, 10) bin_labels = [f"{b}-{b+9}" for b in bins[:-1]] bin_counts = np.histogram(scores, bins=bins)[0] print(f"\n Score Distribution:") for label, count in zip(bin_labels, bin_counts): bar = "█" * max(1, int(40 * count / max(bin_counts))) print(f" {label:>6s}: {count:>7,} {bar}") # Check monotonicity of score → calibration # Group scores into bins and check each bin's valid%, SG%, etc. score_bins = np.digitize(scores, bins=[50, 60, 70, 80, 90]) bin_ranges = ["<50", "50-60", "60-70", "70-80", "80-90", "≥90"] calib_metrics = [] print(f"\n--- Calibration Check ---") for bi in range(1, 6): mask = score_bins == bi n = int(np.sum(mask)) if n < 10: continue subset = [entries[i] for i in range(N) if score_bins[i] == bi] valid_pct = 100 * sum(1 for e in subset if e.get("tier") in ("gold", "validated")) / len(subset) sg_pct = 100 * sum(1 for e in subset if e.get("space_group") is not None) / len(subset) complete_pct = 100 * sum(1 for e in subset if all(e.get(f) is not None for f in ["space_group", "density", "elements"])) / len(subset) calib_metrics.append({ "bin": bin_ranges[bi], "n": len(subset), "valid_pct": round(valid_pct, 1), "sg_pct": round(sg_pct, 1), "complete_pct": round(complete_pct, 1), }) print(f" {bin_ranges[bi]:>6s}: n={len(subset):,} valid={valid_pct:.1f}% SG={sg_pct:.1f}%") # Test monotonicity: each successive bin should have higher or equal valid% valid_pcts = [m["valid_pct"] for m in calib_metrics] is_monotonic = all(valid_pcts[i] <= valid_pcts[i+1] for i in range(len(valid_pcts)-1)) if is_monotonic: finding("PASS", "calibration", "monotonic_valid_pct", "valid% increases with score", "") else: finding("HIGH", "calibration", "non_monotonic_valid_pct", "score NOT monotonically related to quality", "") sg_pcts = [m["sg_pct"] for m in calib_metrics] is_sg_monotonic = all(sg_pcts[i] <= sg_pcts[i+1] for i in range(len(sg_pcts)-1)) if is_sg_monotonic: finding("PASS", "calibration", "monotonic_sg_pct", "SG% increases with score", "") else: finding("HIGH", "calibration", "non_monotonic_sg_pct", "", "") # Per-source quality bias print(f"\n--- Per-Source Quality Bias ---") for src in ["mp", "oqmd", "jarvis"]: src_scores = [e.get("quality_score", 0) for e in entries if e.get("source") == src] src_mean = np.mean(src_scores) print(f" {src:8s}: mean={src_mean:.2f}, median={np.median(src_scores):.2f}, N={len(src_scores):,}") # Check if quality score is fair across sources mp_scores = [e.get("quality_score", 0) for e in entries if e.get("source") == "mp"] oqmd_scores = [e.get("quality_score", 0) for e in entries if e.get("source") == "oqmd"] jv_scores = [e.get("quality_score", 0) for e in entries if e.get("source") == "jarvis"] t_stat, p_val = stats.ttest_ind(mp_scores, oqmd_scores) if p_val > 0.01: finding("PASS", "source_bias", "mp_oqmd_score_fair", f"t-test p={p_val:.4f}", "") else: mean_diff = np.mean(mp_scores) - np.mean(oqmd_scores) finding("MEDIUM" if abs(mean_diff) < 10 else "HIGH", "source_bias", "mp_oqmd_score_diff", f"p={p_val:.4f}, diff={mean_diff:.1f}", "") # Sub-score analysis print(f"\n--- Sub-Score Analysis ---") for k, vals in sub_scores.items(): mean_v = np.mean(vals) max_v = np.max(vals) pct = 100 * mean_v / max_v if max_v > 0 else 0 print(f" {k:10s}: mean={mean_v:.1f}/{max_v:.0f} ({pct:.0f}%)") # Score ≥ 90 exists? n_ge90 = int(np.sum(scores >= 90)) if n_ge90 > 0: finding("PASS", "score_range", "scores_ge90", f"{n_ge90:,} entries ≥ 90", "") else: finding("MEDIUM", "score_range", "no_scores_ge90", "0 entries ≥ 90 — scoring is conservative", "") # Quality flags distribution print(f"\n--- Quality Flags ---") all_flags = Counter() for e in entries: for f in e.get("quality_flags", []): all_flags[f] += 1 print(f" Total unique flag types: {len(all_flags)}") for flag, count in all_flags.most_common(10): print(f" {flag:40s}: {count:>7,}") print(f"\n{'=' * 60}") print(f" PHASE 6 SUMMARY") print(f" CRITICAL: {severity_counts['CRITICAL']}") print(f" HIGH: {severity_counts['HIGH']}") print(f" MEDIUM: {severity_counts['MEDIUM']}") print(f" LOW: {severity_counts['LOW']}") print(f" PASS: {severity_counts['PASS']}") print(f"{'=' * 60}") report = { "phase": "Phase 6: Quality Audit", "timestamp": time.strftime("%Y-%m-%d %H:%M:%S"), "score_distribution": { "mean": float(np.mean(scores)), "median": float(np.median(scores)), "std": float(np.std(scores)), "min": float(np.min(scores)), "max": float(np.max(scores)), }, "calibration": calib_metrics, "monotonic_valid_pct": is_monotonic, "monotonic_sg_pct": is_sg_monotonic, "per_source_scores": { src: {"mean": float(np.mean([e.get("quality_score", 0) for e in entries if e.get("source") == src]))} for src in ["mp", "oqmd", "jarvis"] }, "sub_scores": {k: {"mean": float(np.mean(v)), "max": int(np.max(v))} for k, v in sub_scores.items()}, "findings": findings, "summary": dict(severity_counts), } with open(OUT / "phase6_quality_audit.json", "w") as f: json.dump(report, f, indent=2) print(f"\n Report: {OUT / 'phase6_quality_audit.json'}") if __name__ == "__main__": main()