"""Evaluation functions for LLM benchmark tasks L1–L4. Pattern follows metrics.py: pure functions, NumPy-based, comprehensive. """ import json import re from collections import Counter import numpy as np from sklearn.metrics import accuracy_score, f1_score, matthews_corrcoef # ── L1: MCQ Classification ─────────────────────────────────────────────────── def parse_l1_answer(response: str) -> str | None: """Extract single letter answer (A/B/C/D) from LLM response.""" response = response.strip() if not response: return None # Try exact single letter if response.upper() in ("A", "B", "C", "D"): return response.upper() # Try "Answer: X", "Answer is X", "(X)", "X." patterns for pattern in [ r"(?:answer|choice)\s*(?:is|:)\s*\(?([ABCD])\)?", r"\(([ABCD])\)", r"^([ABCD])\.", r"^([ABCD])\)", ]: match = re.search(pattern, response, re.IGNORECASE) if match: return match.group(1).upper() # Fallback: first letter if A-D first = response[0].upper() if first in ("A", "B", "C", "D"): return first # Last resort: any standalone A-D match = re.search(r"\b([ABCD])\b", response.upper()) return match.group(1) if match else None def evaluate_l1( predictions: list[str], gold_answers: list[str], gold_classes: list[str] | None = None, ) -> dict: """Evaluate L1 MCQ predictions. Returns: accuracy, weighted_f1, macro_f1, mcc, per_class_accuracy. """ parsed = [parse_l1_answer(p) for p in predictions] valid_mask = [p is not None for p in parsed] valid_pred = [p for p, m in zip(parsed, valid_mask) if m] valid_gold = [g for g, m in zip(gold_answers, valid_mask) if m] if not valid_pred: return { "accuracy": 0.0, "weighted_f1": 0.0, "macro_f1": 0.0, "mcc": 0.0, "parse_rate": 0.0, "n_valid": 0, "n_total": len(predictions), } labels = sorted(set(valid_gold + valid_pred)) result = { "accuracy": accuracy_score(valid_gold, valid_pred), "weighted_f1": f1_score(valid_gold, valid_pred, average="weighted", labels=labels), "macro_f1": f1_score(valid_gold, valid_pred, average="macro", labels=labels), "mcc": matthews_corrcoef(valid_gold, valid_pred), "parse_rate": sum(valid_mask) / len(predictions), "n_valid": sum(valid_mask), "n_total": len(predictions), } # Per-class accuracy if gold_classes: valid_classes = [c for c, m in zip(gold_classes, valid_mask) if m] class_correct = Counter() class_total = Counter() for pred, gold, cls in zip(valid_pred, valid_gold, valid_classes): class_total[cls] += 1 if pred == gold: class_correct[cls] += 1 result["per_class_accuracy"] = { cls: class_correct[cls] / class_total[cls] if class_total[cls] > 0 else 0.0 for cls in sorted(class_total) } return result # ── L2: Structured Extraction ───────────────────────────────────────────────── def parse_l2_response(response: str) -> dict | None: """Parse JSON from LLM response for L2 extraction.""" # Try to find JSON in response response = response.strip() # Remove markdown code fences (any language tag, not just json) response = re.sub(r"```\w*\s*", "", response) response = re.sub(r"```\s*$", "", response) try: return json.loads(response) except json.JSONDecodeError: # Try to find JSON object in text match = re.search(r"\{[\s\S]*\}", response) if match: try: return json.loads(match.group()) except json.JSONDecodeError: return None return None def evaluate_l2( predictions: list[str], gold_records: list[dict], ) -> dict: """Evaluate L2 structured extraction. Returns: schema_compliance, entity_f1, field_accuracy, n_valid_json, n_total. """ n_valid_json = 0 field_scores = [] entity_scores = [] for pred_str, gold in zip(predictions, gold_records): parsed = parse_l2_response(pred_str) if parsed is None: continue n_valid_json += 1 # Schema compliance: check required fields gold_results = gold.get("negative_results", []) # Entity-level F1: match compound-target pairs pred_results = parsed.get("negative_results", []) if isinstance(pred_results, list) and isinstance(gold_results, list): gold_pairs = { (r.get("compound", "").lower(), r.get("target", "").lower()) for r in gold_results } pred_pairs = { (r.get("compound", "").lower(), r.get("target", "").lower()) for r in pred_results } if gold_pairs: tp = len(gold_pairs & pred_pairs) prec = tp / len(pred_pairs) if pred_pairs else 0.0 rec = tp / len(gold_pairs) f1 = 2 * prec * rec / (prec + rec) if (prec + rec) > 0 else 0.0 entity_scores.append(f1) # Field-level F1 for top-level fields for field in ["total_inactive_count", "positive_results_mentioned"]: if field in gold: gold_val = gold[field] pred_val = parsed.get(field) if pred_val is not None: if str(gold_val).lower() == str(pred_val).lower(): field_scores.append(1.0) else: field_scores.append(0.0) return { "schema_compliance": n_valid_json / len(predictions) if predictions else 0.0, "entity_f1": float(np.mean(entity_scores)) if entity_scores else 0.0, "field_accuracy": float(np.mean(field_scores)) if field_scores else 0.0, "n_valid_json": n_valid_json, "n_total": len(predictions), } # ── L3: Reasoning (LLM-as-Judge) ───────────────────────────────────────────── L3_JUDGE_PROMPT = """Rate the following scientific explanation of why a compound is inactive against a target. Compound: {compound_name} Target: {target_gene} ({target_uniprot}) Explanation to evaluate: {response} Rate on these 4 dimensions (1-5 each): 1. Accuracy: Are the scientific claims factually correct? 2. Reasoning: Is the logical chain from structure to inactivity sound? 3. Completeness: Are all relevant factors considered (binding, selectivity, SAR)? 4. Specificity: Does the explanation use specific molecular details, not generalities? Respond in JSON: {{"accuracy": X, "reasoning": X, "completeness": X, "specificity": X}}""" def parse_l3_judge_scores(response: str) -> dict | None: """Parse judge scores from response.""" parsed = parse_l2_response(response) # reuse JSON parser if parsed is None: return None dims = ["accuracy", "reasoning", "completeness", "specificity"] scores = {} for dim in dims: val = parsed.get(dim) if isinstance(val, (int, float)) and 1 <= val <= 5: scores[dim] = float(val) return scores if len(scores) == 4 else None def evaluate_l3(judge_scores: list[dict]) -> dict: """Aggregate L3 judge scores. judge_scores: list of {"accuracy": X, "reasoning": X, ...} dicts. Returns mean ± std per dimension + overall. """ dims = ["accuracy", "reasoning", "completeness", "specificity"] result = {} valid = [s for s in judge_scores if s is not None] if not valid: result = {dim: {"mean": 0.0, "std": 0.0} for dim in dims} result["overall"] = {"mean": 0.0, "std": 0.0} result["n_valid"] = 0 result["n_total"] = len(judge_scores) return result for dim in dims: values = [s[dim] for s in valid if dim in s] result[dim] = { "mean": float(np.mean(values)) if values else 0.0, "std": float(np.std(values)) if values else 0.0, } all_scores = [ np.mean([s[d] for d in dims]) for s in valid if all(d in s for d in dims) ] result["overall"] = { "mean": float(np.mean(all_scores)) if all_scores else 0.0, "std": float(np.std(all_scores)) if all_scores else 0.0, } result["n_valid"] = len(valid) result["n_total"] = len(judge_scores) return result # ── L4: Tested vs Untested ──────────────────────────────────────────────────── def parse_l4_answer(response: str) -> tuple[str | None, str | None]: """Parse L4 response into (answer, evidence). Returns (tested/untested, evidence_text). """ lines = response.strip().split("\n") if not lines: return None, None first = lines[0].strip().lower() answer = None _UNTESTED_PATTERNS = [ "untested", "not tested", "not been tested", "never been tested", "never tested", "hasn't been tested", "has not been tested", "no testing", "no evidence of testing", ] if any(pat in first for pat in _UNTESTED_PATTERNS): answer = "untested" elif "tested" in first: answer = "tested" evidence = "\n".join(lines[1:]).strip() if len(lines) > 1 else None return answer, evidence def evaluate_l4( predictions: list[str], gold_answers: list[str], temporal_groups: list[str] | None = None, ) -> dict: """Evaluate L4 tested/untested predictions. Returns: accuracy, f1, mcc, evidence_citation_rate, temporal accuracy (pre_2023 vs post_2024). """ parsed = [parse_l4_answer(p) for p in predictions] answers = [p[0] for p in parsed] evidences = [p[1] for p in parsed] valid_mask = [a is not None for a in answers] valid_pred = [a for a, m in zip(answers, valid_mask) if m] valid_gold = [g for g, m in zip(gold_answers, valid_mask) if m] if not valid_pred: return { "accuracy": 0.0, "f1": 0.0, "mcc": 0.0, "parse_rate": 0.0, "evidence_citation_rate": 0.0, } result = { "accuracy": accuracy_score(valid_gold, valid_pred), "f1": f1_score( valid_gold, valid_pred, average="binary", pos_label="tested", zero_division=0.0, ), "mcc": matthews_corrcoef(valid_gold, valid_pred), "parse_rate": sum(valid_mask) / len(predictions), "n_valid": sum(valid_mask), "n_total": len(predictions), } # Evidence citation rate (for correctly predicted "tested" pairs) tested_correct = [ i for i, (a, g, m) in enumerate(zip(answers, gold_answers, valid_mask)) if m and a == "tested" and g == "tested" ] # Evidence must be substantive: >50 chars AND contain known DB/DOI keywords _EVIDENCE_KEYWORDS = {"chembl", "pubchem", "bindingdb", "doi", "pmid", "assay", "ic50", "ki", "kd"} if tested_correct: with_evidence = sum( 1 for i in tested_correct if evidences[i] and ( len(evidences[i]) > 50 and any(kw in evidences[i].lower() for kw in _EVIDENCE_KEYWORDS) ) ) result["evidence_citation_rate"] = with_evidence / len(tested_correct) else: result["evidence_citation_rate"] = 0.0 # Temporal accuracy breakdown if temporal_groups: valid_temporal = [t for t, m in zip(temporal_groups, valid_mask) if m] for group in ["pre_2023", "post_2024"]: group_pred = [ p for p, t in zip(valid_pred, valid_temporal) if t == group ] group_gold = [ g for g, t in zip(valid_gold, valid_temporal) if t == group ] if group_pred: result[f"accuracy_{group}"] = accuracy_score(group_gold, group_pred) # Contamination flag pre = result.get("accuracy_pre_2023") post = result.get("accuracy_post_2024") if pre is not None and post is not None: gap = pre - post result["contamination_gap"] = round(gap, 4) result["contamination_flag"] = gap > 0.15 return result # ── Dispatch ────────────────────────────────────────────────────────────────── def compute_all_llm_metrics( task: str, predictions: list[str], gold: list[dict], ) -> dict: """Compute all metrics for a given task. Args: task: 'l1', 'l2', 'l3', 'l4' predictions: list of raw LLM response strings gold: list of gold-standard records (from JSONL) Returns: dict of metrics """ if task == "l1": gold_answers = [g["correct_answer"] for g in gold] gold_classes = [g.get("class") for g in gold] return evaluate_l1(predictions, gold_answers, gold_classes) elif task == "l2": return evaluate_l2(predictions, gold) elif task == "l3": # L3 expects judge scores, not raw predictions judge_scores = [parse_l3_judge_scores(p) for p in predictions] return evaluate_l3(judge_scores) elif task == "l4": gold_answers = [g["correct_answer"] for g in gold] temporal = [g.get("temporal_group") for g in gold] return evaluate_l4(predictions, gold_answers, temporal) else: raise ValueError(f"Unknown task: {task}")