1 files changed, 49 insertions, 0 deletions
diff --git a/rrog/run_ogb_hiv_remaining.sh b/rrog/run_ogb_hiv_remaining.sh
new file mode 100755
index 0000000..067e736
--- /dev/null
+++ b/rrog/run_ogb_hiv_remaining.sh
@@ -0,0 +1,49 @@
+#!/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}"