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https://huggingface.co/datasets/QPromaQ/Docking_project/resolve/main/libs/adaptive/thresholding.py
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4.15 kB
| from __future__ import annotations | |
| from dataclasses import dataclass | |
| from typing import Dict, List, Sequence | |
| import numpy as np | |
| class DynamicThresholdConfig: | |
| min_evaluated: int = 500 | |
| patience_rounds: int = 8 | |
| min_model_weight: float = 0.35 | |
| quantile: float = 0.15 | |
| uncertainty_weight: float = 0.20 | |
| min_improvement: float = 0.02 | |
| exploration_margin: float = 0.45 | |
| exploitation_margin: float = 0.10 | |
| reference_evaluations: int = 5000 | |
| class DynamicEarlyStopController: | |
| """ | |
| Conservative early-stop controller for adaptive replay. | |
| Lower scores are considered better. | |
| """ | |
| def __init__(self, config: DynamicThresholdConfig | None = None) -> None: | |
| self.config = config or DynamicThresholdConfig() | |
| self.best_score = np.inf | |
| self.stagnant_rounds = 0 | |
| self.history: List[Dict[str, float | int | bool | str]] = [] | |
| def update( | |
| self, | |
| *, | |
| round_idx: int, | |
| n_evaluated: int, | |
| all_scores: Sequence[float], | |
| recent_scores: Sequence[float], | |
| model_weight: float, | |
| mean_uncertainty: float, | |
| ) -> Dict[str, float | int | bool | str]: | |
| cfg = self.config | |
| scores = np.asarray(all_scores, dtype=float) | |
| recent = np.asarray(recent_scores, dtype=float) | |
| if scores.size == 0: | |
| rec = { | |
| "round_idx": int(round_idx), | |
| "n_evaluated": int(n_evaluated), | |
| "dynamic_threshold": np.nan, | |
| "score_quantile": np.nan, | |
| "best_score": np.nan, | |
| "recent_mean_score": np.nan, | |
| "mean_uncertainty": float(mean_uncertainty), | |
| "model_weight": float(model_weight), | |
| "stagnant_rounds": int(self.stagnant_rounds), | |
| "eligible_for_stop": False, | |
| "stop": False, | |
| "reason": "no_scores", | |
| } | |
| self.history.append(rec) | |
| return rec | |
| score_quantile = float(np.nanquantile(scores, cfg.quantile)) | |
| best = float(np.nanmin(scores)) | |
| recent_mean = float(np.nanmean(recent)) if recent.size else float(np.nan) | |
| uncertainty = float(max(0.0, mean_uncertainty)) | |
| if np.isfinite(self.best_score): | |
| improvement = float(self.best_score - best) | |
| else: | |
| improvement = np.inf | |
| if improvement > cfg.min_improvement: | |
| self.stagnant_rounds = 0 | |
| else: | |
| self.stagnant_rounds += 1 | |
| self.best_score = min(self.best_score, best) | |
| coverage = float(min(1.0, n_evaluated / max(1.0, float(cfg.reference_evaluations)))) | |
| margin = (1.0 - coverage) * cfg.exploration_margin + coverage * cfg.exploitation_margin | |
| dynamic_threshold = float(score_quantile + margin + cfg.uncertainty_weight * uncertainty) | |
| eligible = ( | |
| int(n_evaluated) >= int(cfg.min_evaluated) | |
| and float(model_weight) >= float(cfg.min_model_weight) | |
| ) | |
| plateau = self.stagnant_rounds >= int(cfg.patience_rounds) | |
| poor_recent = bool(np.isfinite(recent_mean) and recent_mean >= dynamic_threshold) | |
| should_stop = bool(eligible and plateau and poor_recent) | |
| if not eligible: | |
| reason = "not_eligible" | |
| elif not plateau: | |
| reason = "improving_or_not_stagnant" | |
| elif not poor_recent: | |
| reason = "recent_batch_still_competitive" | |
| else: | |
| reason = "stagnation_above_dynamic_threshold" | |
| rec = { | |
| "round_idx": int(round_idx), | |
| "n_evaluated": int(n_evaluated), | |
| "dynamic_threshold": dynamic_threshold, | |
| "score_quantile": score_quantile, | |
| "best_score": self.best_score, | |
| "recent_mean_score": recent_mean, | |
| "mean_uncertainty": uncertainty, | |
| "model_weight": float(model_weight), | |
| "stagnant_rounds": int(self.stagnant_rounds), | |
| "eligible_for_stop": bool(eligible), | |
| "stop": should_stop, | |
| "reason": reason, | |
| } | |
| self.history.append(rec) | |
| return rec | |