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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 | #!/usr/bin/env bash
#SBATCH --job-name=smoke_500k_ablation
#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=${DATASET_DIR:?set DATASET_DIR}
export SMOKE_OUT=${SMOKE_OUT:-$SCRATCH/plgproma/results/smoke_500k_ablation}
python -m docking_pipeline benchmark-regressor-ablation \
--dataset-dir "$DATASET_DIR" \
--reference-mode sampled \
--reference-sample-size 1000 \
--reference-sample-seed 42 \
--fidelity-levels 5,10,15,30,50 \
--cost-budget-runs 3000 \
--calibration-size 500 \
--fidelity-validation-size 150 \
--seeds 1 \
--jobs 32 \
--chunk-size 50 \
--cpu-fraction 0.85 \
--out "$SMOKE_OUT" \
--resume | tee "${SMOKE_OUT}.log"
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