from __future__ import annotations import argparse import csv import json import math from pathlib import Path from typing import Any from .audit_benchmark import audit_benchmark_run from .provenance import require_file from .validate_fidelity import validate_fidelity def _read_rows(path: str | Path) -> list[dict[str, str]]: with require_file(path, "benchmark table").open("r", encoding="utf-8", newline="") as handle: return list(csv.DictReader(handle)) def _float(value: object, default: float | None = None) -> float | None: try: text = str(value).strip() if not text: return default return float(text) except Exception: return default def _score(row: dict[str, Any], *keys: str) -> float | None: for key in keys: value = _float(row.get(key), None) if value is not None and math.isfinite(value): return value return None def _mean(values: list[float]) -> float: return sum(values) / len(values) if values else 0.0 def _spearman(xs: list[float], ys: list[float]) -> float | None: if len(xs) < 2 or len(xs) != len(ys): return None def _ranks(values: list[float]) -> list[float]: order = sorted(range(len(values)), key=lambda i: values[i]) ranks = [0.0] * len(values) for rank, idx in enumerate(order, start=1): ranks[idx] = float(rank) return ranks rx = _ranks(xs) ry = _ranks(ys) mx = _mean(rx) my = _mean(ry) num = sum((a - mx) * (b - my) for a, b in zip(rx, ry)) denx = math.sqrt(sum((a - mx) ** 2 for a in rx)) deny = math.sqrt(sum((b - my) ** 2 for b in ry)) if denx == 0.0 or deny == 0.0: return None return num / (denx * deny) def _ensure_matplotlib(): try: import matplotlib matplotlib.use("Agg") import matplotlib.pyplot as plt except Exception: return None return plt def _write_json(path: Path, payload: dict[str, Any]) -> None: path.parent.mkdir(parents=True, exist_ok=True) path.write_text(json.dumps(payload, indent=2), encoding="utf-8") def _validation_plots(run_dir: Path, metrics: dict[str, Any]) -> list[str]: plt = _ensure_matplotlib() plot_dir = run_dir / "plots" plot_dir.mkdir(parents=True, exist_ok=True) out: list[str] = [] if plt is None: return out trace_rows = _read_rows(run_dir / "tables" / "multifidelity_trace.csv") if (run_dir / "tables" / "multifidelity_trace.csv").exists() else [] final_filtered = _read_rows(run_dir / "tables" / "final_hits_filtered.csv") if (run_dir / "tables" / "final_hits_filtered.csv").exists() else [] random_rows = _read_rows(run_dir / "tables" / "random_baseline_scores.csv") if (run_dir / "tables" / "random_baseline_scores.csv").exists() else [] single_rows = _read_rows(run_dir / "tables" / "single_fidelity_adaptive_scores.csv") if (run_dir / "tables" / "single_fidelity_adaptive_scores.csv").exists() else [] def save(fig, name: str) -> None: path = plot_dir / name fig.tight_layout() fig.savefig(path, dpi=160) plt.close(fig) out.append(str(path)) # cost balance comparison fig, ax = plt.subplots(figsize=(7, 4)) labels = ["adaptive", "random", "single"] vals = [ float(metrics.get("multifidelity_total_runs_spent") or 0.0), float(metrics.get("random_total_runs_spent") or 0.0), float(metrics.get("single_fidelity_total_runs_spent") or 0.0), ] ax.bar(labels, vals, color=["#3b6ea8", "#bf7f2f", "#7a4f9d"]) ax.set_title("Cost balance comparison across benchmark strategies") ax.set_xlabel("Strategy") ax.set_ylabel("Total rDock runs spent") save(fig, "cost_balance_comparison.png") # top-k filtered score comparison fig, ax = plt.subplots(figsize=(8, 4)) ks = [1, 5, 10, 20] series = {} for name, rows in { "adaptive": final_filtered, "random": random_rows, "single": single_rows, }.items(): ranked = sorted( [row for row in rows if _score(row, "final_score", "SCORE") is not None], key=lambda row: _score(row, "final_score", "SCORE") or float("inf"), ) series[name] = [_mean([_score(row, "final_score", "SCORE") or 0.0 for row in ranked[:k]]) if ranked[:k] else math.nan for k in ks] for idx, (name, vals_) in enumerate(series.items()): ax.plot(ks, vals_, marker="o", linewidth=2, label=name) ax.set_title("Top-k filtered score comparison by strategy") ax.set_xlabel("k") ax.set_ylabel("Mean filtered docking SCORE") ax.legend() save(fig, "topk_filtered_score_comparison.png") # surrogate calibration and uncertainty pred_obs = [] unc_err = [] for row in trace_rows: pred = _score(row, "pre_docking_predicted_score", "predicted_filtered_score") obs = _score(row, "ranking_score", "SCORE") unc = _score(row, "pre_docking_predicted_uncertainty", "predicted_uncertainty") if pred is not None and obs is not None: if _score(row, "pre_docking_predicted_score") is None and _score(row, "predicted_uncertainty") == 0.0: continue pred_obs.append((pred, obs)) if unc is not None: unc_err.append((unc, abs(pred - obs))) if pred_obs: fig, ax = plt.subplots(figsize=(5, 5)) xs = [item[0] for item in pred_obs] ys = [item[1] for item in pred_obs] ax.scatter(xs, ys, alpha=0.7, color="#3b6ea8") lo = min(xs + ys) hi = max(xs + ys) ax.plot([lo, hi], [lo, hi], linestyle="--", color="gray") ax.set_title("Surrogate calibration: predicted vs observed score") ax.set_xlabel("Predicted filtered score") ax.set_ylabel("Observed docking score") save(fig, "surrogate_calibration.png") if unc_err: fig, ax = plt.subplots(figsize=(5, 4)) xs = [item[0] for item in unc_err] ys = [item[1] for item in unc_err] ax.scatter(xs, ys, alpha=0.7, color="#7a4f9d") ax.set_title("Surrogate uncertainty versus absolute error") ax.set_xlabel("Predicted uncertainty") ax.set_ylabel("Absolute prediction error") save(fig, "surrogate_uncertainty_vs_error.png") # cluster diversity over time if trace_rows: fig, ax = plt.subplots(figsize=(7, 4)) seen = set() xs: list[int] = [] ys: list[int] = [] for idx, row in enumerate(sorted(trace_rows, key=lambda r: (int(float(r.get("batch_id") or 0.0)), int(float(r.get("selected_fidelity_runs") or 0.0)))), start=1): seen.add(str(row.get("cluster_id", ""))) xs.append(idx) ys.append(len(seen)) ax.plot(xs, ys, color="#3b6ea8") ax.set_title("Cluster diversity over adaptive screening time") ax.set_xlabel("Processed multifidelity records") ax.set_ylabel("Unique clusters seen") save(fig, "cluster_diversity_over_time.png") return out def validate_benchmark_model(run_dir: str | Path) -> dict[str, Any]: root = Path(run_dir) audit = audit_benchmark_run(root) fidelity = validate_fidelity(root) metrics = dict(audit["metrics"]) comparability = dict(audit["comparability_audit"]) trace_rows = _read_rows(root / "tables" / "multifidelity_trace.csv") if (root / "tables" / "multifidelity_trace.csv").exists() else [] raw_rows = _read_rows(root / "tables" / "final_hits_raw.csv") if (root / "tables" / "final_hits_raw.csv").exists() else [] filtered_rows = _read_rows(root / "tables" / "final_hits_filtered.csv") if (root / "tables" / "final_hits_filtered.csv").exists() else [] pred = [] obs = [] unc = [] abs_err = [] for row in trace_rows: predicted = _score(row, "pre_docking_predicted_score", "predicted_filtered_score") observed = _score(row, "ranking_score", "SCORE") uncertainty = _score(row, "pre_docking_predicted_uncertainty", "predicted_uncertainty") if predicted is not None and observed is not None: if _score(row, "pre_docking_predicted_score") is None and _score(row, "predicted_uncertainty") == 0.0: continue pred.append(predicted) obs.append(observed) abs_err.append(abs(predicted - observed)) if uncertainty is not None: unc.append((uncertainty, abs(predicted - observed))) mae = _mean(abs_err) if abs_err else None spearman = _spearman(pred, obs) uncertainty_spearman = _spearman([x for x, _ in unc], [y for _, y in unc]) if unc else None raw_ids = {str(row.get("ligand_id", "")) for row in raw_rows} filtered_ids = {str(row.get("ligand_id", "")) for row in filtered_rows} dropped_raw = len(raw_ids - filtered_ids) validation_metrics = { "run_dir": str(root), "benchmark_status": metrics.get("benchmark_status"), "comparable": comparability.get("comparable"), "cost_ratio_random_vs_multifidelity": comparability.get("cost_ratio_random_vs_multifidelity"), "cost_ratio_single_vs_multifidelity": comparability.get("cost_ratio_single_vs_multifidelity"), "filter_retention_fraction": (len(filtered_rows) / len(raw_rows)) if raw_rows else 0.0, "raw_hits_dropped_after_filtering": dropped_raw, "surrogate_mae": mae, "surrogate_spearman": spearman, "uncertainty_vs_error_spearman": uncertainty_spearman, "n_surrogate_points": len(pred), "fidelity_reliability": fidelity, "reasons": comparability.get("reasons", []), } if spearman is None or spearman <= 0.0: validation_metrics.setdefault("warnings", []).append("MODEL DOES NOT PROVIDE USEFUL RANKING SIGNAL YET") if not fidelity.get("low_fidelity_reliable", True): validation_metrics.setdefault("warnings", []).append("LOW FIDELITY IS NOT RELIABLE ENOUGH FOR AGGRESSIVE PRUNING") plots = _validation_plots(root, metrics) _write_json(root / "metrics" / "validation_metrics.json", validation_metrics) report_lines = [ f"# validation_report: {root.name}", "", f"- comparable: `{validation_metrics['comparable']}`", f"- benchmark_status: `{validation_metrics['benchmark_status']}`", f"- cost_ratio_random_vs_multifidelity: `{validation_metrics['cost_ratio_random_vs_multifidelity']}`", f"- cost_ratio_single_vs_multifidelity: `{validation_metrics['cost_ratio_single_vs_multifidelity']}`", f"- filter_retention_fraction: `{validation_metrics['filter_retention_fraction']}`", f"- raw_hits_dropped_after_filtering: `{validation_metrics['raw_hits_dropped_after_filtering']}`", f"- surrogate_mae: `{validation_metrics['surrogate_mae']}`", f"- surrogate_spearman: `{validation_metrics['surrogate_spearman']}`", f"- uncertainty_vs_error_spearman: `{validation_metrics['uncertainty_vs_error_spearman']}`", f"- low_fidelity_reliable: `{fidelity.get('low_fidelity_reliable')}`", ] for warning in validation_metrics.get("warnings", []): report_lines.append(f"- warning: `{warning}`") for reason in validation_metrics["reasons"]: report_lines.append(f"- reason: `{reason}`") report_lines.extend(["", "## Diagnostic Plots"]) for path in plots: report_lines.append(f"- `{path}`") (root / "validation_report.md").write_text("\n".join(report_lines) + "\n", encoding="utf-8") return {"validation_metrics": validation_metrics, "validation_report": str(root / "validation_report.md"), "plots": plots} def build_arg_parser() -> argparse.ArgumentParser: parser = argparse.ArgumentParser(description="Validate an existing adaptive benchmark run and generate diagnostic plots.") parser.add_argument("--run-dir", required=True) return parser def run_from_args(args: argparse.Namespace) -> dict[str, Any]: return validate_benchmark_model(args.run_dir) def main() -> int: parser = build_arg_parser() args = parser.parse_args() print(json.dumps(run_from_args(args), indent=2)) return 0