scripts/cheapvs.sh

#!/bin/bash

DATA_DIR=${1:-screening_data/2rgp}
DOCKING_MODEL=${2:-vina}
CSV_FILE=${3:-screening_data/2rgp/2rgp_property_100k_chai.csv}
FINGERPRINT=${4:-screening_data/2rgp/fingerprints_100k.npy}
ACQ_FUNCION=${5:-eps_greedy}
PORT=${6:-4000}
shift 6  # Shift positional parameters so remaining ones are treated as OBJS
# If OBJS are provided as arguments, use them; otherwise, set defaults
if [ $# -gt 0 ]; then
    OBJS=("$@")
else
    OBJS=("MW" "Lipophilicity" "Half_Life")
fi

CONFIG_FILE="configs/default_cheapvs.yaml"
sed -i "s|DATA_DIR_PLACEHOLDER|$DATA_DIR|g" "$CONFIG_FILE"
YAML_ARGS=$(python utils/parse_config.py "$CONFIG_FILE")

python -m cheapvs.cheapvs $YAML_ARGS \
    --csv_file $CSV_FILE \
    --seeds 64 \
    --acq $ACQ_FUNCION \
    --docking_model_name $DOCKING_MODEL \
    --fingerprint $FINGERPRINT \
    --port $PORT \
    --objectives "${OBJS[@]}" \
    --outpath cheapvs_results/2rgp/chai_100k_hp \
    --warmup_ratio 0.01 \
    --n_compare 200 \
    --n_sample 100_000 \
    --gp_batch_size 128 \
    --timeout 48 \
    --iterations 10 \
    --n_select 500