Docking_project / configs /reference_free_triage_bandit_defaults.yaml
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strategy: reference_free_triage_bandit_v1
triage_controller: auto_recall
triage_model: classifier
triage_retain_fraction: 0.02
triage_target_recall: 0.98
max_retain_fraction_before_not_useful: 0.5
classifier_threshold_mode: recall_target
classifier_min_positives: 10
classifier_holdout_fraction: 0.25
classifier_fallback: cluster_only
model_fallback_if_worse: union_with_cluster_only
survivor_combination_policy: union
calibration_size: 1000
calibration_fraction: 0.2
fidelity_validation_size: 200
fidelity_levels:
- 5
- 10
- 15
- 30
- 50
promotion_policy: conservative
rescue_fraction: 0.05
uncertainty_weight: 0.35
diversity_weight: 0.75
outlier_risk_weight: 2.0
cluster_min_survivors: 1
cluster_max_survivors: 50
classifier_top_percentile: 0.05
max_per_cluster: 50
final_fidelity_runs: 50
min_final_ligands: 20
min_promotion_per_level: 8
final_survivor_enumerate_variants: false
variant_stage: none
enumerate_stereoisomers: none
max_stereoisomers_per_parent: 2
enumerate_tautomers: none
enumerate_protonation: none
max_conformers_per_variant: 1
max_total_variants_per_parent: 1
variant_fairness_policy: cap