"""Run aggressive hyperparameter tuned pipeline 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 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: 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(benchmark_dir) -> pd.DataFrame: 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 _tune_threshold(y_true: np.ndarray, prob: np.ndarray, steps: int) -> Tuple[float, float]: 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 _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€ AGGRESSIVE HYPERPARAMETER TUNING PIPELINE") print("=" * 80) per_split_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(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] x_all = data[feature_cols].astype(float).values y_all = data["unknown_present"].astype(int).values partition = data["partition"].values train_idx, dev_idx, test_idx = partition == "train", partition == "dev", partition == "test" x_train, y_train = x_all[train_idx], y_all[train_idx] x_dev, y_dev = x_all[dev_idx], y_all[dev_idx] x_test, y_test = x_all[test_idx], y_all[test_idx] if SMOTE_AVAILABLE: smote = SMOTE(random_state=42, k_neighbors=3) # Reduced k_neighbors x_train, y_train = smote.fit_resample(x_train, y_train) scaler = StandardScaler() x_train = scaler.fit_transform(x_train) x_dev = scaler.transform(x_dev) x_test = scaler.transform(x_test) pos = float((y_train == 1).sum()) neg = float((y_train == 0).sum()) spw = max(1.0, neg / max(pos, 1.0)) # AGGRESSIVE HYPERPARAMETERS lgbm = LGBMClassifier( n_estimators=2000, # More trees learning_rate=0.005, # Slower learning num_leaves=50, # Fewer leaves (less overfitting) subsample=0.7, # Lower subsample colsample_bytree=0.7, min_child_samples=40, # Stricter constraints lambda_l1=5.0, # More L1 regularization lambda_l2=5.0, class_weight="balanced", random_state=42, verbose=-1, n_jobs=-1, ) xgb = XGBClassifier( n_estimators=2000, learning_rate=0.005, max_depth=5, # Shallower trees min_child_weight=10, # Stricter constraints subsample=0.7, colsample_bytree=0.7, reg_alpha=5.0, # More regularization reg_lambda=5.0, scale_pos_weight=spw, eval_metric="logloss", random_state=42, n_jobs=-1, ) cb = CatBoostClassifier( iterations=2000, learning_rate=0.005, depth=5, l2_leaf_reg=5.0, scale_pos_weight=spw, random_state=42, verbose=0, task_type="CPU", ) lgbm.fit(x_train, y_train) xgb.fit(x_train, y_train) cb.fit(x_train, y_train) p_dev_l = lgbm.predict_proba(x_dev)[:, 1] p_dev_x = xgb.predict_proba(x_dev)[:, 1] p_dev_c = cb.predict_proba(x_dev)[:, 1] p_test_l = lgbm.predict_proba(x_test)[:, 1] p_test_x = xgb.predict_proba(x_test)[:, 1] p_test_c = cb.predict_proba(x_test)[:, 1] th_l, dev_f1_l = _tune_threshold(y_dev, p_dev_l, args.threshold_steps) th_x, dev_f1_x = _tune_threshold(y_dev, p_dev_x, args.threshold_steps) th_c, dev_f1_c = _tune_threshold(y_dev, p_dev_c, args.threshold_steps) # Best ensemble best_weight = [1/3, 1/3, 1/3] best_th = 0.5 best_f1 = -1.0 for w_l in np.linspace(0, 1, 6): for w_x in np.linspace(0, 1-w_l, 6): w_c = 1.0 - w_l - w_x p_dev = (w_l * p_dev_l) + (w_x * p_dev_x) + (w_c * p_dev_c) th, dev_f1 = _tune_threshold(y_dev, p_dev, args.threshold_steps) if dev_f1 > best_f1: best_f1, best_th = dev_f1, th best_weight = [w_l, w_x, w_c] p_test_ens = (best_weight[0] * p_test_l) + (best_weight[1] * p_test_x) + (best_weight[2] * p_test_c) for name, prob, th in [("lgbm", p_test_l, th_l), ("xgb", p_test_x, th_x), ("cb", p_test_c, th_c), ("ensemble", p_test_ens, best_th)]: m = _metrics(y_test, prob, th) per_split_rows.append({"benchmark": benchmark_name, "split_id": split_id, "model": name, **m}) print(f"āœ… {time.time() - split_start:.1f}s") per_split = pd.DataFrame(per_split_rows).sort_values(["benchmark", "model", "split_id"]) summary = per_split.groupby(["benchmark", "model"], as_index=False).agg( f1_mean=("f1", "mean"), f1_std=("f1", "std"), precision_mean=("precision", "mean"), recall_mean=("recall", "mean"), ) per_split.to_csv(args.out_dir / "aggressive_tuning_per_split.csv", index=False) summary.to_csv(args.out_dir / "aggressive_tuning_summary.csv", index=False) print(f"\n{'='*80}\nTotal: {(time.time()-total_start)/60:.1f} min\n{'='*80}\n") return per_split, summary def main() -> None: parser = argparse.ArgumentParser() 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/aggressive_tuning")) parser.add_argument("--threshold-steps", type=int, default=199) args = parser.parse_args() _, summary = run(args) print("\nšŸ“Š RESULTS:") print(summary[["benchmark", "model", "f1_mean", "precision_mean", "recall_mean"]].to_string(index=False)) best_f1 = summary["f1_mean"].max() if best_f1 > 0.5: print(f"\nāœ… SUCCESS! Best F1 = {best_f1:.4f}") else: print(f"\nāš ļø Target not met. Best F1 = {best_f1:.4f}") if __name__ == "__main__": main()