"""Embedding model benchmark and comparison. Compares: - BioBERT - PubMedBERT - SapBERT - ChemBERTa Output: - embedding_benchmark_results.csv - embedding_ablation_report.md """ from __future__ import annotations import argparse import csv import json import logging from pathlib import Path from typing import Any, Dict, List import joblib import numpy as np import pandas as pd from preprocessing.artifact_manager import manager import torch from sklearn.metrics import accuracy_score, f1_score, recall_score, roc_auc_score from sklearn.model_selection import train_test_split logging.basicConfig( level=logging.INFO, format='%(asctime)s [%(levelname)s] %(name)s: %(message)s', ) logger = logging.getLogger('medcare_ddi.embedding_bench') BASE_DIR = Path(__file__).resolve().parents[2] DATA_DIR = BASE_DIR / 'data' PROCESSED_DIR = DATA_DIR / 'processed' MODEL_DIR = BASE_DIR / 'models' REPORTS_DIR = MODEL_DIR / 'reports' REPORTS_DIR.mkdir(parents=True, exist_ok=True) EMBEDDING_MODELS = { 'biobert': 'dmis-lab/biobert-base-cased-v1.1', 'pubmedbert': 'microsoft/BiomedNLP-BiomedBERT-base-uncased-abstract-fulltext', 'sapbert': 'cambridgeltl/SapBERT-from-PubMedBERT-fulltext', 'chemberta': 'seyonec/ChemBERTa-zinc-base-v1', } LABEL_NAMES = ['unknown', 'minor', 'moderate', 'major'] LABEL_TO_INDEX = {label: idx for idx, label in enumerate(LABEL_NAMES)} def _normalize_text(v: str) -> str: return ' '.join(str(v).strip().lower().split()) def load_data() -> tuple[np.ndarray, np.ndarray, np.ndarray]: """Load preprocessed features and labels.""" feature_pipeline_path = MODEL_DIR / 'feature_pipeline_multisource.pkl' if not feature_pipeline_path.exists(): raise FileNotFoundError(f'Feature pipeline not found: {feature_pipeline_path}') feature_pipeline = joblib.load(feature_pipeline_path) ddinter_path = PROCESSED_DIR / 'ddinter_combined.parquet' if not ddinter_path.exists(): raise FileNotFoundError(f'DDInter not found: {ddinter_path}') df = manager.load_artifact('ddinter_combined') logger.info(f'Loaded {len(df)} DDInter records') y = np.array([LABEL_TO_INDEX.get(str(lbl).lower(), 0) for lbl in df['Level']], dtype=np.int64) # Create drug name pairs drug_names = list(df['Drug_A'].astype(str)) + list(df['Drug_B'].astype(str)) return np.array(df['Drug_A'].astype(str)), np.array(df['Drug_B'].astype(str)), y def benchmark_embedding_model( model_name: str, model_id: str, drug_a_names: np.ndarray, drug_b_names: np.ndarray, y_true: np.ndarray, seed: int = 2026, ) -> Dict[str, Any]: """Benchmark a single embedding model.""" logger.info(f'Benchmarking {model_name} ({model_id})') try: from training.embeddings import EmbeddingService device = 'cuda' if torch.cuda.is_available() else 'cpu' svc = EmbeddingService(device=device) # Extract embeddings embs_a = svc.get_text_embeddings(drug_a_names.tolist(), model_name=model_name, batch_size=32) embs_b = svc.get_text_embeddings(drug_b_names.tolist(), model_name=model_name, batch_size=32) # Concatenate embeddings X = np.hstack([embs_a, embs_b]).astype(np.float32) logger.info(f'{model_name}: feature shape {X.shape}') # Train-test split X_train, X_test, y_train, y_test = train_test_split( X, y_true, test_size=0.2, random_state=seed, stratify=y_true ) # Train ensemble on embeddings from training.ensemble import train_base_models ensemble_dir = REPORTS_DIR / f'embedding_{model_name}_ensemble' train_base_models(X_train, y_train, ensemble_dir, random_state=seed) # Load and evaluate from training.ensemble import EnsemblePredictor predictor = EnsemblePredictor(ensemble_dir) probs = predictor.predict_proba(X_test) preds = np.argmax(probs, axis=1) # Compute metrics accuracy = float(accuracy_score(y_test, preds)) macro_f1 = float(f1_score(y_test, preds, average='macro', zero_division=0)) severe_idx = LABEL_TO_INDEX['major'] severe_recall = float(recall_score(y_test, preds, labels=[severe_idx], average='macro', zero_division=0)) try: y_test_ovr = np.eye(len(LABEL_NAMES))[y_test] auroc = float(roc_auc_score(y_test_ovr, probs, average='macro', multi_class='ovr')) except Exception as e: logger.warning(f'AUROC calculation failed: {e}') auroc = 0.0 return { 'model_name': model_name, 'model_id': model_id, 'accuracy': accuracy, 'macro_f1': macro_f1, 'severe_recall': severe_recall, 'auroc': auroc, 'embedding_dim': int(embs_a.shape[1]), 'test_samples': len(y_test), 'status': 'success', } except Exception as e: logger.error(f'Benchmark failed for {model_name}: {e}', exc_info=True) return { 'model_name': model_name, 'model_id': model_id, 'status': 'failed', 'error': str(e), } def main() -> None: parser = argparse.ArgumentParser(description='Benchmark embedding models') parser.add_argument('--seed', type=int, default=2026) parser.add_argument('--output-csv', type=str, default=str(REPORTS_DIR / 'embedding_benchmark_results.csv')) parser.add_argument('--output-md', type=str, default=str(REPORTS_DIR / 'embedding_ablation_report.md')) args = parser.parse_args() logger.info('Loading data...') drug_a_names, drug_b_names, y_true = load_data() logger.info(f'Loaded {len(y_true)} samples') # Benchmark each model results = [] for model_name, model_id in EMBEDDING_MODELS.items(): result = benchmark_embedding_model( model_name=model_name, model_id=model_id, drug_a_names=drug_a_names, drug_b_names=drug_b_names, y_true=y_true, seed=args.seed, ) results.append(result) # Save CSV results csv_path = Path(args.output_csv) csv_path.parent.mkdir(parents=True, exist_ok=True) with csv_path.open('w', newline='') as f: fieldnames = ['model_name', 'accuracy', 'macro_f1', 'severe_recall', 'auroc', 'embedding_dim', 'status'] writer = csv.DictWriter(f, fieldnames=fieldnames) writer.writeheader() for r in results: if r.get('status') == 'success': writer.writerow({k: r.get(k) for k in fieldnames}) logger.info(f'Saved benchmark results to {csv_path}') # Generate markdown report md_path = Path(args.output_md) with md_path.open('w') as f: f.write('# Embedding Model Benchmark\n\n') f.write('## Summary\n\n') successful = [r for r in results if r.get('status') == 'success'] if successful: best = max(successful, key=lambda r: r.get('severe_recall', 0)) f.write(f'**Best model (by severe recall): {best["model_name"]}**\n\n') f.write(f'- Severe Recall: {best.get("severe_recall", 0):.4f}\n') f.write(f'- Accuracy: {best.get("accuracy", 0):.4f}\n') f.write(f'- Macro F1: {best.get("macro_f1", 0):.4f}\n') f.write(f'- AUROC: {best.get("auroc", 0):.4f}\n\n') f.write('## Results\n\n') f.write('| Model | Accuracy | Macro F1 | Severe Recall | AUROC | Dim |\n') f.write('|-------|----------|----------|---------------|-------|-----|\n') for r in successful: f.write( f"| {r['model_name']} | " f"{r.get('accuracy', 0):.4f} | " f"{r.get('macro_f1', 0):.4f} | " f"{r.get('severe_recall', 0):.4f} | " f"{r.get('auroc', 0):.4f} | " f"{r.get('embedding_dim', 0)} |\n" ) failed = [r for r in results if r.get('status') == 'failed'] if failed: f.write('\n## Failed Benchmarks\n\n') for r in failed: f.write(f"- {r['model_name']}: {r.get('error', 'unknown error')}\n") logger.info(f'Saved markdown report to {md_path}') logger.info('✓ Embedding benchmark complete') if __name__ == '__main__': main()