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504d922 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 | #!/usr/bin/env bash
#SBATCH --job-name=strategy_benchmark_500k
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=80
#SBATCH --mem=0
#SBATCH --time=48:00:00
set -euo pipefail
source ~/.bashrc
conda activate portable-rdock-pipeline
export DATASET_DIR=${DATASET_DIR:?set DATASET_DIR}
export STRATEGY_OUT=${STRATEGY_OUT:-$SCRATCH/plgproma/results/strategy_benchmark_500k}
python -m docking_pipeline benchmark-triage-strategies \
--dataset-dir "$DATASET_DIR" \
--reference-mode sampled \
--reference-sample-size 5000 \
--reference-sample-seed 42 \
--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-policies cluster_bandit \
--triage-target-recall 0.98 \
--triage-retain-fraction 0.02 \
--calibration-size 5000 \
--fidelity-validation-size 1000 \
--cost-budget-runs 200000 \
--fidelity-levels 5,10,15,30,50 \
--seeds 1,2,3 \
--jobs 64 \
--chunk-size 100 \
--cpu-fraction 0.85 \
--rdock-timeout-seconds 14400 \
--out "$STRATEGY_OUT" \
--resume | tee "${STRATEGY_OUT}.log"
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