| #!/usr/bin/env bash |
| set -euo pipefail |
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| if [[ -z "${DATASET_DIR:-}" ]]; then |
| echo "ERROR: DATASET_DIR is required" >&2 |
| exit 2 |
| fi |
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| if [[ -z "${STRATEGY_OUT:-}" ]]; then |
| echo "ERROR: STRATEGY_OUT is required" >&2 |
| exit 2 |
| fi |
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| REFERENCE_MODE="${REFERENCE_MODE:-sampled}" |
| REFERENCE_SAMPLE_SIZE="${REFERENCE_SAMPLE_SIZE:-500}" |
| REFERENCE_SAMPLE_SEED="${REFERENCE_SAMPLE_SEED:-42}" |
| STRATEGIES="${STRATEGIES:-cluster_only_triage,cheap_descriptor_filter_only,random_cost_balanced,diverse_random_cost_balanced,single_fidelity_cost_balanced,reference_free_active_learning_v2}" |
| ADAPTIVE_POLICY="${ADAPTIVE_POLICY:-cluster_bandit}" |
| TRIAGE_TARGET_RECALL="${TRIAGE_TARGET_RECALL:-0.95}" |
| TRIAGE_RETAIN_FRACTION="${TRIAGE_RETAIN_FRACTION:-0.05}" |
| CALIBRATION_SIZE="${CALIBRATION_SIZE:-50000}" |
| FIDELITY_VALIDATION_SIZE="${FIDELITY_VALIDATION_SIZE:-50}" |
| COST_BUDGET_RUNS="${COST_BUDGET_RUNS:-100000}" |
| FIDELITY_LEVELS="${FIDELITY_LEVELS:-5,10,15,30,50}" |
| SEEDS="${SEEDS:-1,2,3}" |
| JOBS="${JOBS:-120}" |
| CHUNK_SIZE="${CHUNK_SIZE:-30}" |
| CPU_FRACTION="${CPU_FRACTION:-0.85}" |
| RDOCK_TIMEOUT_SECONDS="${RDOCK_TIMEOUT_SECONDS:-4000}" |
| EXTRA_ARGS="${EXTRA_ARGS:-}" |
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| set -x |
| python -m docking_pipeline benchmark-triage-strategies \ |
| --dataset-dir "${DATASET_DIR}" \ |
| --reference-mode "${REFERENCE_MODE}" \ |
| --reference-sample-size "${REFERENCE_SAMPLE_SIZE}" \ |
| --reference-sample-seed "${REFERENCE_SAMPLE_SEED}" \ |
| --strategies "${STRATEGIES}" \ |
| --adaptive-policy "${ADAPTIVE_POLICY}" \ |
| --triage-target-recall "${TRIAGE_TARGET_RECALL}" \ |
| --triage-retain-fraction "${TRIAGE_RETAIN_FRACTION}" \ |
| --calibration-size "${CALIBRATION_SIZE}" \ |
| --fidelity-validation-size "${FIDELITY_VALIDATION_SIZE}" \ |
| --cost-budget-runs "${COST_BUDGET_RUNS}" \ |
| --fidelity-levels "${FIDELITY_LEVELS}" \ |
| --seeds "${SEEDS}" \ |
| --jobs "${JOBS}" \ |
| --chunk-size "${CHUNK_SIZE}" \ |
| --cpu-fraction "${CPU_FRACTION}" \ |
| --rdock-timeout-seconds "${RDOCK_TIMEOUT_SECONDS}" \ |
| --out "${STRATEGY_OUT}" \ |
| --resume \ |
| ${EXTRA_ARGS} |
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