| #SBATCH --job-name=regressor_ablation_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=${DATASET_DIR:?set DATASET_DIR} | |
| export ABLATION_OUT=${ABLATION_OUT:-$SCRATCH/plgproma/results/regressor_ablation_500k} | |
| python -m docking_pipeline benchmark-regressor-ablation \ | |
| --dataset-dir "$DATASET_DIR" \ | |
| --reference-mode sampled \ | |
| --reference-sample-size 5000 \ | |
| --reference-sample-seed 42 \ | |
| --fidelity-levels 5,10,15,30,50 \ | |
| --cost-budget-runs 200000 \ | |
| --calibration-size 5000 \ | |
| --fidelity-validation-size 1000 \ | |
| --seeds 1,2,3 \ | |
| --jobs 64 \ | |
| --chunk-size 100 \ | |
| --cpu-fraction 0.85 \ | |
| --rdock-timeout-seconds 14400 \ | |
| --out "$ABLATION_OUT" \ | |
| --resume | tee "${ABLATION_OUT}.log" | |