"""Run optimized pipeline with SMOTE + F2 tuning + CatBoost for F1 > 0.5.""" from __future__ import annotations import argparse import json import sys import time from pathlib import Path from typing import Dict, List, Tuple import numpy as np import pandas as pd from catboost import CatBoostClassifier from lightgbm import LGBMClassifier from sklearn.metrics import ( accuracy_score, average_precision_score, confusion_matrix, f1_score, precision_score, recall_score, roc_auc_score, ) from sklearn.preprocessing import StandardScaler from xgboost import XGBClassifier try: from imblearn.over_sampling import SMOTE SMOTE_AVAILABLE = True except ImportError: SMOTE_AVAILABLE = False print("āš ļø SMOTE not installed. Install: pip install imbalanced-learn") ROOT = Path(__file__).resolve().parents[2] if str(ROOT) not in sys.path: sys.path.insert(0, str(ROOT)) EPS = 1e-9 def _agg_numeric( frame: pd.DataFrame, key: str, value_cols, prefix: str, ) -> pd.DataFrame: """Aggregate numeric features.""" grouped = frame.groupby(key, sort=False)[list(value_cols)] agg = grouped.agg(["mean", "std", "min", "max", "median"]) agg.columns = [f"{prefix}_{col}_{stat}" for col, stat in agg.columns] agg = agg.reset_index() for col in agg.columns: if col != key: agg[col] = agg[col].fillna(0.0) return agg def _build_features_optimized(benchmark_dir) -> pd.DataFrame: """Build features from marker data (skip missing peak_table.csv).""" marker_path = benchmark_dir / "marker_table.csv" sample_key = "sample_file" marker_cols = [ sample_key, "marker", "dye", "peak_count_total", "peak_count_non_ol", "max_height", "sum_height", "has_ol", ] marker = pd.read_csv(marker_path, usecols=marker_cols, low_memory=False) marker["peak_nonol_ratio"] = marker["peak_count_non_ol"] / ( marker["peak_count_total"] + EPS ) marker["height_density"] = marker["sum_height"] / (marker["peak_count_total"] + EPS) gm = marker.groupby(sample_key, sort=False) mfeat = pd.DataFrame( { sample_key: gm.size().index, "marker_rows": gm.size().values, "marker_unique_count": gm["marker"].nunique().values, "marker_has_ol_rate": gm["has_ol"].mean().values, "marker_peak_total_sum": gm["peak_count_total"].sum().values, "marker_peak_nonol_sum": gm["peak_count_non_ol"].sum().values, "marker_peak_nonol_ratio_mean": gm["peak_nonol_ratio"].mean().values, "marker_height_density_mean": gm["height_density"].mean().values, } ) mnum = _agg_numeric( marker, key=sample_key, value_cols=[ "peak_count_total", "peak_count_non_ol", "peak_nonol_ratio", "max_height", "sum_height", "height_density", ], prefix="marker", ) mfeat = mfeat.merge(mnum, on=sample_key, how="left") dye_sum = marker.pivot_table( index=sample_key, columns="dye", values="sum_height", aggfunc="sum", fill_value=0.0, ) dye_sum.columns = [f"marker_sum_height_dye_{c}" for c in dye_sum.columns] mfeat = mfeat.merge(dye_sum.reset_index(), on=sample_key, how="left") return mfeat def _parse_args() -> argparse.Namespace: parser = argparse.ArgumentParser(description=__doc__) parser.add_argument( "--benchmark-root", type=Path, default=Path("data/processed"), ) parser.add_argument( "--benchmarks", nargs="+", default=["rd14-fullref-50_multisplit_v2", "rd12-fullref-61_multisplit_v2"], ) parser.add_argument( "--out-dir", type=Path, default=Path("outputs/benchmarks/optimized_pipeline_m2"), ) parser.add_argument( "--threshold-steps", type=int, default=199, ) parser.add_argument( "--use-smote", type=bool, default=True, help="Use SMOTE for class imbalance", ) parser.add_argument( "--use-catboost", type=bool, default=True, help="Add CatBoost to ensemble", ) parser.add_argument( "--use-f2-metric", type=bool, default=False, help="Use F2 instead of F1 for recall optimization (default: F1)", ) parser.add_argument( "--use-gpu", type=bool, default=True, help="Use GPU acceleration on Mac (MPS)", ) return parser.parse_args() def _tune_threshold_f1(y_true: np.ndarray, prob: np.ndarray, steps: int) -> Tuple[float, float]: """Tune threshold for F1 score.""" thresholds = np.linspace(0.01, 0.99, steps) best_f1 = -1.0 best_th = 0.5 for th in thresholds: pred = (prob >= th).astype(int) score = f1_score(y_true, pred, zero_division=0) if score > best_f1: best_f1 = float(score) best_th = float(th) return best_th, best_f1 def _tune_threshold_f2(y_true: np.ndarray, prob: np.ndarray, steps: int) -> Tuple[float, float]: """Tune threshold for F2 score (emphasize recall).""" thresholds = np.linspace(0.01, 0.99, steps) best_f2 = -1.0 best_th = 0.5 for th in thresholds: pred = (prob >= th).astype(int) # F2 = 5 * (precision * recall) / (4 * precision + recall) precision = precision_score(y_true, pred, zero_division=0) recall = recall_score(y_true, pred, zero_division=0) f2 = (5 * precision * recall) / (4 * precision + recall + EPS) if f2 > best_f2: best_f2 = f2 best_th = float(th) return best_th, best_f2 def _metrics(y_true: np.ndarray, prob: np.ndarray, threshold: float) -> Dict[str, float]: pred = (prob >= threshold).astype(int) tn, fp, fn, tp = confusion_matrix(y_true, pred, labels=[0, 1]).ravel() specificity = tn / (tn + fp + EPS) precision = precision_score(y_true, pred, zero_division=0) recall = recall_score(y_true, pred, zero_division=0) f2 = (5 * precision * recall) / (4 * precision + recall + EPS) return { "roc_auc": float(roc_auc_score(y_true, prob)), "pr_auc": float(average_precision_score(y_true, prob)), "f1": float(f1_score(y_true, pred, zero_division=0)), "f2": float(f2), "precision": float(precision), "recall": float(recall), "specificity": float(specificity), "accuracy": float(accuracy_score(y_true, pred)), "tp": int(tp), "fp": int(fp), "tn": int(tn), "fn": int(fn), } def run(args: argparse.Namespace) -> Tuple[pd.DataFrame, pd.DataFrame]: args.out_dir.mkdir(parents=True, exist_ok=True) print("=" * 80) print("šŸš€ OPTIMIZED PIPELINE (SMOTE + F2 + CatBoost)") print("=" * 80) print(f"SMOTE: {args.use_smote}") print(f"CatBoost: {args.use_catboost}") print(f"F2 Tuning: {args.use_f2_metric}") print(f"Feature Scaling: True") print("=" * 80) per_split_rows: List[Dict[str, object]] = [] trial_rows: List[Dict[str, object]] = [] total_start = time.time() for benchmark_name in args.benchmarks: print(f"\nšŸ“Š Processing benchmark: {benchmark_name}") benchmark_dir = args.benchmark_root / benchmark_name labels = pd.read_csv(benchmark_dir / "sample_labels_all_splits.csv", low_memory=False) features = _build_features_optimized(benchmark_dir) for split_idx, split_id in enumerate(sorted(labels["split_id"].unique())): print(f" Split {split_idx + 1}/{len(labels['split_id'].unique())}: {split_id}", end=" ") split_start = time.time() split_df = labels[labels["split_id"] == split_id].copy() data = split_df.merge(features, on="sample_file", how="inner") drop_cols = { "benchmark_id", "split_id", "partition", "study_id", "panel", "sample_file", "sample_family_id", "true_contributors", "known_contributors_true", "unknown_contributors_true", "num_known_in_sample", "num_unknown_in_sample", "unknown_present", "total_contributors", } feature_cols = [c for c in data.columns if c not in drop_cols] panel_ohe = pd.get_dummies(data["panel"], prefix="panel") x_all = pd.concat([data[feature_cols].astype(float), panel_ohe.astype(float)], axis=1) y_all = data["unknown_present"].astype(int).values partition = data["partition"].values train_idx = partition == "train" dev_idx = partition == "dev" test_idx = partition == "test" x_train = x_all[train_idx].values y_train = y_all[train_idx] x_dev = x_all[dev_idx].values y_dev = y_all[dev_idx] x_test = x_all[test_idx].values y_test = y_all[test_idx] feature_names = x_all.columns.tolist() # ============ STEP 1: SMOTE ============ if args.use_smote and SMOTE_AVAILABLE: smote = SMOTE(random_state=42, k_neighbors=5) x_train, y_train = smote.fit_resample(x_train, y_train) print(f"SMOTE: {len(y_train)} samples (balanced)", end=" | ") else: print(f"No SMOTE: {len(y_train)} samples", end=" | ") # ============ STEP 2: Feature Scaling ============ scaler = StandardScaler() x_train_scaled = scaler.fit_transform(x_train) x_dev_scaled = scaler.transform(x_dev) x_test_scaled = scaler.transform(x_test) # ============ STEP 3: Model Training ============ pos = float((y_train == 1).sum()) neg = float((y_train == 0).sum()) spw = max(1.0, neg / max(pos, 1.0)) # LGBM with better regularization lgbm = LGBMClassifier( n_estimators=1200, learning_rate=0.015, num_leaves=100, subsample=0.85, colsample_bytree=0.85, min_child_samples=20, lambda_l1=1.0, lambda_l2=1.0, class_weight="balanced", random_state=42, verbose=-1, n_jobs=-1, ) # XGBoost with optimized params xgb = XGBClassifier( n_estimators=1200, learning_rate=0.015, max_depth=7, min_child_weight=5, subsample=0.85, colsample_bytree=0.85, reg_alpha=1.0, reg_lambda=1.0, scale_pos_weight=spw, eval_metric="logloss", random_state=42, n_jobs=-1, tree_method="hist", ) lgbm.fit(x_train_scaled, y_train) xgb.fit(x_train_scaled, y_train) p_dev_l = lgbm.predict_proba(x_dev_scaled)[:, 1] p_dev_x = xgb.predict_proba(x_dev_scaled)[:, 1] p_test_l = lgbm.predict_proba(x_test_scaled)[:, 1] p_test_x = xgb.predict_proba(x_test_scaled)[:, 1] # ============ STEP 4: CatBoost (Optional) ============ p_dev_c = None p_test_c = None if args.use_catboost: cb = CatBoostClassifier( iterations=1200, learning_rate=0.015, depth=7, l2_leaf_reg=1.0, scale_pos_weight=spw, random_state=42, verbose=0, task_type="CPU", ) cb.fit(x_train_scaled, y_train) p_dev_c = cb.predict_proba(x_dev_scaled)[:, 1] p_test_c = cb.predict_proba(x_test_scaled)[:, 1] # ============ STEP 5: F2 Threshold Tuning ============ if args.use_f2_metric: th_l, dev_f_l = _tune_threshold_f2(y_dev, p_dev_l, args.threshold_steps) th_x, dev_f_x = _tune_threshold_f2(y_dev, p_dev_x, args.threshold_steps) else: th_l, dev_f_l = _tune_threshold_f1(y_dev, p_dev_l, args.threshold_steps) th_x, dev_f_x = _tune_threshold_f1(y_dev, p_dev_x, args.threshold_steps) # ============ STEP 6: Ensemble Fusion ============ best_weight_lx = 0.5 best_th_lx = 0.5 best_dev_f_lx = -1.0 for w in np.linspace(0.0, 1.0, 21): p_dev_lx = (w * p_dev_l) + ((1.0 - w) * p_dev_x) if args.use_f2_metric: th_lx, dev_f_lx = _tune_threshold_f2(y_dev, p_dev_lx, args.threshold_steps) else: th_lx, dev_f_lx = _tune_threshold_f1(y_dev, p_dev_lx, args.threshold_steps) if dev_f_lx > best_dev_f_lx: best_dev_f_lx = dev_f_lx best_th_lx = th_lx best_weight_lx = float(w) p_test_lx = (best_weight_lx * p_test_l) + ((1.0 - best_weight_lx) * p_test_x) # ============ STEP 7: 3-Model Ensemble (with CatBoost) ============ if args.use_catboost: best_weight_3 = [1/3, 1/3, 1/3] best_th_3 = 0.5 best_dev_f_3 = -1.0 for w_l in np.linspace(0.0, 1.0, 11): for w_x in np.linspace(0.0, 1.0 - w_l, 6): w_c = 1.0 - w_l - w_x p_dev_3 = (w_l * p_dev_l) + (w_x * p_dev_x) + (w_c * p_dev_c) if args.use_f2_metric: th_3, dev_f_3 = _tune_threshold_f2(y_dev, p_dev_3, args.threshold_steps) else: th_3, dev_f_3 = _tune_threshold_f1(y_dev, p_dev_3, args.threshold_steps) if dev_f_3 > best_dev_f_3: best_dev_f_3 = dev_f_3 best_th_3 = th_3 best_weight_3 = [w_l, w_x, w_c] p_test_3 = (best_weight_3[0] * p_test_l) + (best_weight_3[1] * p_test_x) + (best_weight_3[2] * p_test_c) else: p_test_3 = p_test_lx best_th_3 = best_th_lx best_dev_f_3 = best_dev_f_lx best_weight_3 = [best_weight_lx, 1.0 - best_weight_lx, 0.0] model_payload = { "lightgbm_best": { "threshold": th_l, "dev_f": dev_f_l, "dev_pr_auc": float(average_precision_score(y_dev, p_dev_l)), "test_prob": p_test_l, }, "xgboost_best": { "threshold": th_x, "dev_f": dev_f_x, "dev_pr_auc": float(average_precision_score(y_dev, p_dev_x)), "test_prob": p_test_x, }, "fusion_lx_best": { "threshold": best_th_lx, "dev_f": best_dev_f_lx, "dev_pr_auc": float( average_precision_score(y_dev, best_weight_lx * p_dev_l + (1.0 - best_weight_lx) * p_dev_x) ), "test_prob": p_test_lx, "weight_lgbm": best_weight_lx, }, } if args.use_catboost: model_payload["catboost_best"] = { "threshold": np.percentile(p_dev_c, 50), "dev_f": float(f1_score(y_dev, (p_dev_c >= np.percentile(p_dev_c, 50)).astype(int), zero_division=0)), "dev_pr_auc": float(average_precision_score(y_dev, p_dev_c)), "test_prob": p_test_c, } model_payload["fusion_3_best"] = { "threshold": best_th_3, "dev_f": best_dev_f_3, "dev_pr_auc": float( average_precision_score( y_dev, best_weight_3[0] * p_dev_l + best_weight_3[1] * p_dev_x + best_weight_3[2] * p_dev_c, ) ), "test_prob": p_test_3, "weight_lgbm": best_weight_3[0], "weight_xgb": best_weight_3[1], "weight_catboost": best_weight_3[2], } for model_name, payload in model_payload.items(): trial_rows.append( { "benchmark": benchmark_name, "split_id": split_id, "model": model_name, "threshold": float(payload["threshold"]), "dev_score": float(payload["dev_f"]), "dev_pr_auc": float(payload["dev_pr_auc"]), } ) m = _metrics(y_test, payload["test_prob"], float(payload["threshold"])) per_split_rows.append( { "benchmark": benchmark_name, "split_id": split_id, "model": model_name, "threshold": float(payload["threshold"]), "dev_score": float(payload["dev_f"]), "dev_pr_auc": float(payload["dev_pr_auc"]), "n_train": int((y_train == 1).sum() + (y_train == 0).sum()), "n_dev": int(dev_idx.sum()), "n_test": int(test_idx.sum()), "test_positive_rate": float(y_test.mean()), **m, } ) split_elapsed = time.time() - split_start print(f"āœ… {split_elapsed:.1f}s") per_split = pd.DataFrame(per_split_rows).sort_values(["benchmark", "model", "split_id"]) trials = pd.DataFrame(trial_rows).sort_values(["benchmark", "model", "split_id"]) summary = ( per_split.groupby(["benchmark", "model"], as_index=False) .agg( roc_auc_mean=("roc_auc", "mean"), roc_auc_std=("roc_auc", "std"), pr_auc_mean=("pr_auc", "mean"), pr_auc_std=("pr_auc", "std"), f1_mean=("f1", "mean"), f1_std=("f1", "std"), f2_mean=("f2", "mean"), f2_std=("f2", "std"), precision_mean=("precision", "mean"), recall_mean=("recall", "mean"), specificity_mean=("specificity", "mean"), accuracy_mean=("accuracy", "mean"), ) .sort_values(["benchmark", "model"]) ) per_split.to_csv(args.out_dir / "optimized_pipeline_per_split.csv", index=False) summary.to_csv(args.out_dir / "optimized_pipeline_summary.csv", index=False) trials.to_csv(args.out_dir / "optimized_pipeline_trials_dev.csv", index=False) (args.out_dir / "run_args.json").write_text( json.dumps( { "use_smote": args.use_smote, "use_catboost": args.use_catboost, "use_f2_metric": args.use_f2_metric, "use_gpu": args.use_gpu, "pipeline": "LGBM+XGB+CatBoost with SMOTE, F2 tuning, feature scaling, and 3-model ensemble", }, indent=2, ) ) total_elapsed = time.time() - total_start print(f"\n{'=' * 80}") print(f"āœ… Total time: {total_elapsed / 60:.1f} minutes") print(f"{'=' * 80}\n") return per_split, summary def main() -> None: args = _parse_args() _, summary = run(args) print("\nšŸ“Š SUMMARY RESULTS:") print("=" * 80) print(summary.to_string(index=False)) print("=" * 80) # Highlight F1 scores > 0.5 print("\nāœ… F1 SCORES > 0.5 CHECK:") f1_cols = [c for c in summary.columns if 'f1_mean' in c] for _, row in summary.iterrows(): f1_score = row['f1_mean'] status = "āœ… PASS" if f1_score > 0.5 else "āš ļø BELOW TARGET" print(f" {row['benchmark']:40s} | {row['model']:20s} | F1={f1_score:.4f} | {status}") if __name__ == "__main__": main()