Docking_project / libs /benchmark /policy_repair.py
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from __future__ import annotations
from dataclasses import dataclass
from typing import Dict, Iterable, List, Tuple
from libs.adaptive.scheduler import AdaptiveScheduler
@dataclass(frozen=True)
class AdaptivePolicyVariant:
name: str
stop_mode: str # hard | soft | none
cluster_bootstrap_rounds: int = 0
min_cluster_coverage: float = 0.0
min_hypercluster_coverage: float = 0.0
soft_recovery_batches: int = 0
soft_threshold_relax: float = 0.0
soft_model_weight_cap: float = 1.0
soft_exploration_boost: float = 0.0
pre_floor_model_weight_cap: float = 1.0
max_soft_recoveries: int = 1
epsilon_quality: float = 0.10
acceptable_regret: float = 0.10
min_budget: int = 250
max_budget: int = 10000
regret_patience_rounds: int = 6
regret_uncertainty_multiplier: float = 0.5
regret_min_cluster_coverage: float = 0.20
regret_min_hypercluster_coverage: float = 0.20
@dataclass
class PolicyRuntimeState:
soft_recovery_remaining: int = 0
soft_recoveries_used: int = 0
def default_policy_variants() -> Dict[str, AdaptivePolicyVariant]:
return {
"adaptive_hard_stop": AdaptivePolicyVariant(
name="adaptive_hard_stop",
stop_mode="hard",
),
"adaptive_soft_stop": AdaptivePolicyVariant(
name="adaptive_soft_stop",
stop_mode="soft",
soft_recovery_batches=16,
soft_threshold_relax=0.35,
soft_model_weight_cap=0.45,
soft_exploration_boost=0.25,
pre_floor_model_weight_cap=1.0,
max_soft_recoveries=1,
),
"adaptive_no_stop": AdaptivePolicyVariant(
name="adaptive_no_stop",
stop_mode="none",
),
"adaptive_cluster_bootstrap": AdaptivePolicyVariant(
name="adaptive_cluster_bootstrap",
stop_mode="hard",
cluster_bootstrap_rounds=24,
),
"adaptive_soft_stop_cluster_floor": AdaptivePolicyVariant(
name="adaptive_soft_stop_cluster_floor",
stop_mode="soft",
cluster_bootstrap_rounds=20,
min_cluster_coverage=0.60,
min_hypercluster_coverage=0.55,
soft_recovery_batches=20,
soft_threshold_relax=0.40,
soft_model_weight_cap=0.40,
soft_exploration_boost=0.30,
pre_floor_model_weight_cap=0.35,
max_soft_recoveries=2,
),
}
def regret_stop_variant(
*,
name: str = "adaptive_budgeted_regret_stop",
epsilon_quality: float = 0.10,
acceptable_regret: float = 0.10,
min_budget: int = 250,
max_budget: int = 10000,
regret_patience_rounds: int = 6,
regret_uncertainty_multiplier: float = 0.50,
regret_min_cluster_coverage: float = 0.20,
regret_min_hypercluster_coverage: float = 0.20,
) -> AdaptivePolicyVariant:
return AdaptivePolicyVariant(
name=name,
stop_mode="regret",
epsilon_quality=float(epsilon_quality),
acceptable_regret=float(acceptable_regret),
min_budget=int(min_budget),
max_budget=int(max_budget),
regret_patience_rounds=int(regret_patience_rounds),
regret_uncertainty_multiplier=float(regret_uncertainty_multiplier),
regret_min_cluster_coverage=float(regret_min_cluster_coverage),
regret_min_hypercluster_coverage=float(regret_min_hypercluster_coverage),
)
def coverage_fraction(sampled: Iterable[int], total: int) -> float:
if total <= 0:
return 0.0
return float(len(set(sampled)) / float(total))
def coverage_floor_reached(
variant: AdaptivePolicyVariant,
*,
cluster_coverage: float,
hypercluster_coverage: float,
) -> bool:
return bool(
cluster_coverage >= float(variant.min_cluster_coverage)
and hypercluster_coverage >= float(variant.min_hypercluster_coverage)
)
def select_cluster_bootstrap_batch(
scheduler: AdaptiveScheduler,
*,
sampled_clusters: set[int],
batch_size: int,
) -> List[str]:
active = scheduler.queue_manager.ordered_active()
if not active:
return []
selected: List[str] = []
# First pass: one candidate from unsampled clusters.
for item in active:
if item.cluster_id in sampled_clusters:
continue
if item.ligand_id in selected:
continue
selected.append(item.ligand_id)
if len(selected) >= batch_size:
break
# Fill remaining by priority order.
if len(selected) < batch_size:
for item in active:
if item.ligand_id in selected:
continue
selected.append(item.ligand_id)
if len(selected) >= batch_size:
break
for ligand_id in selected:
scheduler.queue_manager.items[ligand_id].times_selected += 1
return selected
def effective_controls(
variant: AdaptivePolicyVariant,
state: PolicyRuntimeState,
*,
coverage_floor_active: bool,
) -> Tuple[float, float, float]:
# Returns (model_weight_cap, exploration_boost, threshold_relax).
model_cap = 1.0
exploration_boost = 0.0
threshold_relax = 0.0
if coverage_floor_active:
model_cap = min(model_cap, float(variant.pre_floor_model_weight_cap))
if state.soft_recovery_remaining > 0:
model_cap = min(model_cap, float(variant.soft_model_weight_cap))
exploration_boost = max(exploration_boost, float(variant.soft_exploration_boost))
threshold_relax = max(threshold_relax, float(variant.soft_threshold_relax))
return float(model_cap), float(exploration_boost), float(threshold_relax)
def apply_stop_policy(
variant: AdaptivePolicyVariant,
state: PolicyRuntimeState,
*,
stop_signal: bool,
stop_reason: str,
coverage_floor_active: bool,
) -> Tuple[bool, str, PolicyRuntimeState]:
mode = str(variant.stop_mode).strip().lower()
# Coverage floor blocks stop decisions in floor-enforced variants.
if coverage_floor_active and stop_signal:
return False, "coverage_floor_blocked_stop", state
if mode == "none":
return False, "no_stop_policy", state
if mode == "hard":
return bool(stop_signal), (stop_reason if stop_signal else "continue"), state
if mode == "regret":
return bool(stop_signal), (stop_reason if stop_signal else "continue"), state
# soft mode
if state.soft_recovery_remaining > 0:
state.soft_recovery_remaining -= 1
if state.soft_recovery_remaining <= 0 and stop_signal:
if state.soft_recoveries_used >= int(variant.max_soft_recoveries):
return True, "soft_recovery_exhausted", state
state.soft_recovery_remaining = int(variant.soft_recovery_batches)
state.soft_recoveries_used += 1
return False, "soft_recovery_restarted", state
return False, "soft_recovery_active", state
if not stop_signal:
return False, "continue", state
if state.soft_recoveries_used >= int(variant.max_soft_recoveries):
return True, "soft_recovery_limit_reached", state
state.soft_recovery_remaining = int(variant.soft_recovery_batches)
state.soft_recoveries_used += 1
return False, "soft_recovery_started", state