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#!/usr/bin/env bash
set -euo pipefail
ROOT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")/.." && pwd)"
cd "${ROOT_DIR}"
export PYTHONPATH="${ROOT_DIR}:${PYTHONPATH:-}"
DEVICE="${DEVICE:-cuda:3}"
EPOCHS="${EPOCHS:-100}"
SEED="${SEED:-0}"
run_if_missing() {
local view="$1"
local compute="$2"
local t="$3"
local ns="$4"
local out="runs/ogbg-molhiv_${view}_${compute}_T${t}_ns${ns}_h128_e${EPOCHS}_s${SEED}.json"
if [[ -f "${out}" ]]; then
echo "[skip] ${out}"
return
fi
echo "[run] view=${view} compute=${compute} T=${t} ns=${ns} device=${DEVICE}"
python3 -m rrog.cli run \
--task ogbg-molhiv \
--view "${view}" \
--compute "${compute}" \
--epochs "${EPOCHS}" \
--T "${t}" \
--n_sup "${ns}" \
--seed "${SEED}" \
--device "${DEVICE}"
}
# Complete remaining OGB-HIV backbone x {classic, fixed-RRoG} cells.
# Existing json files are skipped, so the queue can be restarted safely.
run_if_missing sgc fixed-rrog 3 3
run_if_missing cheb classic 0 1
run_if_missing cheb fixed-rrog 3 3
run_if_missing arma classic 0 1
run_if_missing arma fixed-rrog 3 3
run_if_missing mf classic 0 1
run_if_missing mf fixed-rrog 3 3
run_if_missing appnp classic 0 1
run_if_missing appnp fixed-rrog 3 3
run_if_missing pna fixed-rrog 3 3
run_if_missing gine classic 0 1
run_if_missing gine fixed-rrog 3 3
python3 -m rrog.cli results --epochs "${EPOCHS}"
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