scripts/run_strategy_benchmark_server.sh

#!/usr/bin/env bash
set -euo pipefail

# Server-side convenience wrapper for the independent multi-strategy benchmark.
# Override any default through environment variables before running.
#
# Required:
#   DATASET_DIR
#   STRATEGY_OUT
#
# Optional examples:
#   export JOBS=120
#   export COST_BUDGET_RUNS=100000
#   export CALIBRATION_SIZE=50000
#   export STRATEGIES=cluster_only_triage,cheap_descriptor_filter_only,random_cost_balanced,diverse_random_cost_balanced,single_fidelity_cost_balanced,reference_free_active_learning_v2
#   bash scripts/run_strategy_benchmark_server.sh

if [[ -z "${DATASET_DIR:-}" ]]; then
  echo "ERROR: DATASET_DIR is required" >&2
  exit 2
fi

if [[ -z "${STRATEGY_OUT:-}" ]]; then
  echo "ERROR: STRATEGY_OUT is required" >&2
  exit 2
fi

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:-}"

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}