diff options
Diffstat (limited to 'logs/ogbg-moltox21_0.log')
| -rw-r--r-- | logs/ogbg-moltox21_0.log | 720 |
1 files changed, 720 insertions, 0 deletions
diff --git a/logs/ogbg-moltox21_0.log b/logs/ogbg-moltox21_0.log new file mode 100644 index 0000000..b345f4f --- /dev/null +++ b/logs/ogbg-moltox21_0.log @@ -0,0 +1,720 @@ +[run] ogbg-moltox21 view=gin compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view gin --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +Downloading http://snap.stanford.edu/ogb/data/graphproppred/csv_mol_download/tox21.zip +
0%| | 0/2 [00:00<?, ?it/s]
Downloaded 0.00 GB: 0%| | 0/2 [00:00<?, ?it/s]
Downloaded 0.00 GB: 0%| | 0/2 [00:00<?, ?it/s]
Downloaded 0.00 GB: 100%|██████████| 2/2 [00:00<00:00, 386.29it/s] +Processing... +Extracting /orion/u/oscarwan/rrog-gnn-runner/data/ogb/tox21.zip +Loading necessary files... +This might take a while. +Processing graphs... +
0%| | 0/7831 [00:00<?, ?it/s]
100%|██████████| 7831/7831 [00:00<00:00, 157806.81it/s] +Converting graphs into PyG objects... +
0%| | 0/7831 [00:00<?, ?it/s]
100%|██████████| 7831/7831 [00:00<00:00, 92490.76it/s] +Done! +Saving... +ep10 val_rocauc=0.72484 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.74846 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.76490 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.76215 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.76595 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.76742 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.76664 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.76598 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.76901 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.76838 halt=0.00 train_steps=1.00 +[ogbg-moltox21_gin_classic_T0_ns1_h128_e100_s0] best_ep=90 val={'rocauc': 0.769011087128982} test={'rocauc': 0.724182297150406} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_gin_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=gin compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view gin --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.69793 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.74054 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.74514 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.74791 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.74986 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.75586 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.76768 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.76774 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.77178 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.76931 halt=0.00 train_steps=3.00 +[ogbg-moltox21_gin_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=90 val={'rocauc': 0.7717759383538949} test={'rocauc': 0.7236697240762989} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_gin_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=gine compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view gine --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.68818 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.74111 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.76789 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.77438 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.76547 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.77108 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.77342 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.77174 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.77180 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.77312 halt=0.00 train_steps=1.00 +[ogbg-moltox21_gine_classic_T0_ns1_h128_e100_s0] best_ep=40 val={'rocauc': 0.7743797903105913} test={'rocauc': 0.7328494551753418} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_gine_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=gine compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view gine --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.73735 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.72683 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.75433 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.75925 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.75777 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.75932 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.76220 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.75791 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.76164 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.76080 halt=0.00 train_steps=3.00 +[ogbg-moltox21_gine_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=70 val={'rocauc': 0.7622004073608938} test={'rocauc': 0.7193472376632882} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_gine_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=gcn compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view gcn --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.73863 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.75645 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.75601 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.75802 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.75053 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.75210 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.75306 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.75621 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.75552 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.75553 halt=0.00 train_steps=1.00 +[ogbg-moltox21_gcn_classic_T0_ns1_h128_e100_s0] best_ep=40 val={'rocauc': 0.7580202023804351} test={'rocauc': 0.7170910489918559} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_gcn_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=gcn compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view gcn --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.74119 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.75287 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.75370 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.74513 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.75475 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.74906 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.75844 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.75876 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.75769 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.75797 halt=0.00 train_steps=3.00 +[ogbg-moltox21_gcn_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=80 val={'rocauc': 0.7587559779881515} test={'rocauc': 0.7230304767127982} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_gcn_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=graphsage compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view graphsage --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.77089 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.76511 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.76566 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.76254 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.76285 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.75888 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.76083 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.75760 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.75699 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.75730 halt=0.00 train_steps=1.00 +[ogbg-moltox21_graphsage_classic_T0_ns1_h128_e100_s0] best_ep=10 val={'rocauc': 0.7708912322116328} test={'rocauc': 0.719565697251165} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_graphsage_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=graphsage compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view graphsage --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.76513 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.75758 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.75776 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.75918 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.75893 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.76388 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.76881 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.76966 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.76845 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.76888 halt=0.00 train_steps=3.00 +[ogbg-moltox21_graphsage_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=80 val={'rocauc': 0.7696559719157566} test={'rocauc': 0.7204917205278893} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_graphsage_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=gatv2 compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view gatv2 --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.74480 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.76272 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.75593 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.75003 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.74890 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.75069 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.74928 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.74860 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.74783 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.74736 halt=0.00 train_steps=1.00 +[ogbg-moltox21_gatv2_classic_T0_ns1_h128_e100_s0] best_ep=20 val={'rocauc': 0.7627170708797383} test={'rocauc': 0.7159809011324226} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_gatv2_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=gatv2 compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view gatv2 --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.74054 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.76240 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.76147 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.76879 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.77341 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.77619 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.76905 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.77076 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.76778 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.76949 halt=0.00 train_steps=3.00 +[ogbg-moltox21_gatv2_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=60 val={'rocauc': 0.7761905248713933} test={'rocauc': 0.7302941629609098} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_gatv2_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=graphconv compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view graphconv --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.78311 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.77225 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.77248 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.77295 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.77354 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.77640 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.77229 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.76658 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.76913 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.76699 halt=0.00 train_steps=1.00 +[ogbg-moltox21_graphconv_classic_T0_ns1_h128_e100_s0] best_ep=10 val={'rocauc': 0.7831111293212308} test={'rocauc': 0.7147413214946693} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_graphconv_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=graphconv compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view graphconv --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.77949 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.77294 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.77430 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.76989 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.77667 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.77827 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.78203 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.78104 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.78098 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.77874 halt=0.00 train_steps=3.00 +[ogbg-moltox21_graphconv_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=70 val={'rocauc': 0.7820316625768228} test={'rocauc': 0.7313192526985618} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_graphconv_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=transformer compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view transformer --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.75425 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.75934 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.76560 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.76268 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.75813 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.75738 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.75319 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.75603 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.75327 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.75372 halt=0.00 train_steps=1.00 +[ogbg-moltox21_transformer_classic_T0_ns1_h128_e100_s0] best_ep=30 val={'rocauc': 0.7656017658932041} test={'rocauc': 0.7309364489214464} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_transformer_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=transformer compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view transformer --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.74194 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.77615 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.77483 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.77105 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.76520 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.77096 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.76318 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.76083 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.75785 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.75802 halt=0.00 train_steps=3.00 +[ogbg-moltox21_transformer_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=20 val={'rocauc': 0.7761466167802987} test={'rocauc': 0.7291784660085319} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_transformer_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=pna compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view pna --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep10 val_rocauc=0.72096 halt=0.00 train_steps=1.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep20 val_rocauc=0.73688 halt=0.00 train_steps=1.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep30 val_rocauc=0.73962 halt=0.00 train_steps=1.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep40 val_rocauc=0.70380 halt=0.00 train_steps=1.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep50 val_rocauc=0.75643 halt=0.00 train_steps=1.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep60 val_rocauc=0.75674 halt=0.00 train_steps=1.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep70 val_rocauc=0.76476 halt=0.00 train_steps=1.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep80 val_rocauc=0.76170 halt=0.00 train_steps=1.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep90 val_rocauc=0.76597 halt=0.00 train_steps=1.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep100 val_rocauc=0.76447 halt=0.00 train_steps=1.00 +[ogbg-moltox21_pna_classic_T0_ns1_h128_e100_s0] best_ep=90 val={'rocauc': 0.7659664923974269} test={'rocauc': 0.6945744978582721} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_pna_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=pna compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view pna --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep10 val_rocauc=0.58022 halt=0.00 train_steps=3.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep20 val_rocauc=0.74452 halt=0.00 train_steps=3.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep30 val_rocauc=0.76386 halt=0.00 train_steps=3.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep40 val_rocauc=0.74277 halt=0.00 train_steps=3.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep50 val_rocauc=0.77445 halt=0.00 train_steps=3.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep60 val_rocauc=0.76062 halt=0.00 train_steps=3.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep70 val_rocauc=0.75774 halt=0.00 train_steps=3.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep80 val_rocauc=0.75313 halt=0.00 train_steps=3.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep90 val_rocauc=0.75465 halt=0.00 train_steps=3.00 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep100 val_rocauc=0.75579 halt=0.00 train_steps=3.00 +[ogbg-moltox21_pna_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=50 val={'rocauc': 0.7744523976361245} test={'rocauc': 0.7348793665704174} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_pna_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=gen compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view gen --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.75728 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.76274 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.77508 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.78345 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.77692 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.77932 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.77949 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.77426 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.77385 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.77440 halt=0.00 train_steps=1.00 +[ogbg-moltox21_gen_classic_T0_ns1_h128_e100_s0] best_ep=40 val={'rocauc': 0.783453783540323} test={'rocauc': 0.744374172706925} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_gen_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=gen compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view gen --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.76453 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.76862 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.77571 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.77411 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.76511 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.75944 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.76283 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.76241 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.76247 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.76180 halt=0.00 train_steps=3.00 +[ogbg-moltox21_gen_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=30 val={'rocauc': 0.7757089729043948} test={'rocauc': 0.7312107536918231} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_gen_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=film compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view film --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.74814 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.75905 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.76794 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.76664 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.77020 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.76890 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.76708 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.76375 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.76202 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.76131 halt=0.00 train_steps=1.00 +[ogbg-moltox21_film_classic_T0_ns1_h128_e100_s0] best_ep=50 val={'rocauc': 0.7701993310949509} test={'rocauc': 0.7160313530552065} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_film_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=film compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view film --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.72171 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.76173 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.77267 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.77175 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.76336 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.75720 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.76378 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.76209 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.75798 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.75964 halt=0.00 train_steps=3.00 +[ogbg-moltox21_film_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=30 val={'rocauc': 0.7726742190325983} test={'rocauc': 0.7369411241728653} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_film_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=resgated compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view resgated --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.73425 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.79504 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.77782 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.77016 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.77961 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.77546 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.77802 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.77498 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.77436 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.77488 halt=0.00 train_steps=1.00 +[ogbg-moltox21_resgated_classic_T0_ns1_h128_e100_s0] best_ep=20 val={'rocauc': 0.7950359690969749} test={'rocauc': 0.7275455467914984} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_resgated_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=resgated compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view resgated --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.77024 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.78122 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.75711 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.77733 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.78866 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.78069 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.77869 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.77797 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.77717 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.77679 halt=0.00 train_steps=3.00 +[ogbg-moltox21_resgated_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=50 val={'rocauc': 0.7886618095832292} test={'rocauc': 0.7379821725919018} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_resgated_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=tag compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view tag --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.77020 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.75053 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.77475 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.78655 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.77357 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.78210 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.77541 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.77523 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.77610 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.77533 halt=0.00 train_steps=1.00 +[ogbg-moltox21_tag_classic_T0_ns1_h128_e100_s0] best_ep=40 val={'rocauc': 0.7865543605336435} test={'rocauc': 0.7415570498308578} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_tag_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=tag compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view tag --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.76097 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.75558 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.76705 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.76024 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.78386 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.77078 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.77584 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.77648 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.77944 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.77766 halt=0.00 train_steps=3.00 +[ogbg-moltox21_tag_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=50 val={'rocauc': 0.7838617216718421} test={'rocauc': 0.7341723374058734} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_tag_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=sgc compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view sgc --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.74042 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.75125 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.76111 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.75660 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.75361 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.74742 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.75373 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.75183 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.75155 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.75209 halt=0.00 train_steps=1.00 +[ogbg-moltox21_sgc_classic_T0_ns1_h128_e100_s0] best_ep=30 val={'rocauc': 0.7611119280457176} test={'rocauc': 0.7239907988668123} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_sgc_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=sgc compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view sgc --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.73403 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.74782 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.75058 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.74249 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.74208 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.73304 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.73890 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.73793 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.73960 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.74013 halt=0.00 train_steps=3.00 +[ogbg-moltox21_sgc_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=30 val={'rocauc': 0.7505837592258088} test={'rocauc': 0.7354997840876948} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_sgc_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=cheb compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view cheb --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.74437 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.77175 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.78344 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.76996 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.76678 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.76659 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.76423 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.76039 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.76311 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.76377 halt=0.00 train_steps=1.00 +[ogbg-moltox21_cheb_classic_T0_ns1_h128_e100_s0] best_ep=30 val={'rocauc': 0.7834436091147085} test={'rocauc': 0.7300685430388674} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_cheb_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=cheb compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view cheb --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.73591 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.74295 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.76362 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.76600 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.77099 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.75645 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.76291 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.76312 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.76302 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.76310 halt=0.00 train_steps=3.00 +[ogbg-moltox21_cheb_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=50 val={'rocauc': 0.7709868045619044} test={'rocauc': 0.7285529943614071} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_cheb_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=arma compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view arma --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.75328 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.76333 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.76992 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.77239 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.76722 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.77990 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.77874 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.77721 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.77836 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.77654 halt=0.00 train_steps=1.00 +[ogbg-moltox21_arma_classic_T0_ns1_h128_e100_s0] best_ep=60 val={'rocauc': 0.7798972501326612} test={'rocauc': 0.7222812510383411} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_arma_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=arma compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view arma --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.74841 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.76256 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.76827 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.76564 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.76598 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.77710 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.76482 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.76599 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.76783 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.76711 halt=0.00 train_steps=3.00 +[ogbg-moltox21_arma_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=60 val={'rocauc': 0.7770957435163162} test={'rocauc': 0.7208970968150412} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_arma_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=mf compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view mf --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.74780 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.77726 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.76923 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.76854 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.75343 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.76215 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.75537 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.75354 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.74992 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.75063 halt=0.00 train_steps=1.00 +[ogbg-moltox21_mf_classic_T0_ns1_h128_e100_s0] best_ep=20 val={'rocauc': 0.7772586253147277} test={'rocauc': 0.7280600105159073} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_mf_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=mf compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view mf --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.74625 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.76664 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.76949 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.76083 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.76381 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.76172 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.76629 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.76347 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.76494 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.76533 halt=0.00 train_steps=3.00 +[ogbg-moltox21_mf_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=30 val={'rocauc': 0.7694895755359669} test={'rocauc': 0.7278719227082299} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_mf_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-moltox21 view=appnp compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view appnp --compute classic --T 0 --n_sup 1 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.72363 halt=0.00 train_steps=1.00 +ep20 val_rocauc=0.71790 halt=0.00 train_steps=1.00 +ep30 val_rocauc=0.71516 halt=0.00 train_steps=1.00 +ep40 val_rocauc=0.71924 halt=0.00 train_steps=1.00 +ep50 val_rocauc=0.72352 halt=0.00 train_steps=1.00 +ep60 val_rocauc=0.72489 halt=0.00 train_steps=1.00 +ep70 val_rocauc=0.72364 halt=0.00 train_steps=1.00 +ep80 val_rocauc=0.72546 halt=0.00 train_steps=1.00 +ep90 val_rocauc=0.72334 halt=0.00 train_steps=1.00 +ep100 val_rocauc=0.72316 halt=0.00 train_steps=1.00 +[ogbg-moltox21_appnp_classic_T0_ns1_h128_e100_s0] best_ep=80 val={'rocauc': 0.7254553558600404} test={'rocauc': 0.7158488769446065} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_appnp_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-moltox21 view=appnp compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-moltox21 --view appnp --compute fixed-rrog --T 1 --n_sup 3 --hidden 128 --bs 128 --epochs 100 --eval_every 10 --agg_layers 5 --compute_layers 2 --seed 0 --device cuda:1 +ep10 val_rocauc=0.71227 halt=0.00 train_steps=3.00 +ep20 val_rocauc=0.71980 halt=0.00 train_steps=3.00 +ep30 val_rocauc=0.71066 halt=0.00 train_steps=3.00 +ep40 val_rocauc=0.71010 halt=0.00 train_steps=3.00 +ep50 val_rocauc=0.71681 halt=0.00 train_steps=3.00 +ep60 val_rocauc=0.72800 halt=0.00 train_steps=3.00 +ep70 val_rocauc=0.71901 halt=0.00 train_steps=3.00 +ep80 val_rocauc=0.72089 halt=0.00 train_steps=3.00 +ep90 val_rocauc=0.72352 halt=0.00 train_steps=3.00 +ep100 val_rocauc=0.72217 halt=0.00 train_steps=3.00 +[ogbg-moltox21_appnp_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=60 val={'rocauc': 0.7279951275996247} test={'rocauc': 0.7153555287245948} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-moltox21_appnp_fixed-rrog_T1_ns3_h128_e100_s0.json + +Classic baseline: task x backbone +| task | backbone | metric | n | val | test | +| --- | --- | --- | --- | --- | --- | +| ogbg-molbace | appnp | rocauc | 1 | 0.6564 +/- 0.0000 | 0.7423 +/- 0.0000 | +| ogbg-molbace | arma | rocauc | 1 | 0.6923 +/- 0.0000 | 0.7839 +/- 0.0000 | +| ogbg-molbace | cheb | rocauc | 1 | 0.7267 +/- 0.0000 | 0.7969 +/- 0.0000 | +| ogbg-molbace | film | rocauc | 1 | 0.6703 +/- 0.0000 | 0.7242 +/- 0.0000 | +| ogbg-molbace | gatv2 | rocauc | 1 | 0.7029 +/- 0.0000 | 0.7400 +/- 0.0000 | +| ogbg-molbace | gcn | rocauc | 1 | 0.6381 +/- 0.0000 | 0.7393 +/- 0.0000 | +| ogbg-molbace | gen | rocauc | 1 | 0.7128 +/- 0.0000 | 0.7326 +/- 0.0000 | +| ogbg-molbace | gin | rocauc | 1 | 0.6520 +/- 0.0000 | 0.7336 +/- 0.0000 | +| ogbg-molbace | gine | rocauc | 1 | 0.6641 +/- 0.0000 | 0.7454 +/- 0.0000 | +| ogbg-molbace | graphconv | rocauc | 1 | 0.7311 +/- 0.0000 | 0.8035 +/- 0.0000 | +| ogbg-molbace | graphsage | rocauc | 1 | 0.6758 +/- 0.0000 | 0.7759 +/- 0.0000 | +| ogbg-molbace | mf | rocauc | 1 | 0.7421 +/- 0.0000 | 0.7760 +/- 0.0000 | +| ogbg-molbace | pna | rocauc | 1 | 0.7516 +/- 0.0000 | 0.6912 +/- 0.0000 | +| ogbg-molbace | resgated | rocauc | 1 | 0.7172 +/- 0.0000 | 0.7877 +/- 0.0000 | +| ogbg-molbace | sgc | rocauc | 1 | 0.6575 +/- 0.0000 | 0.6966 +/- 0.0000 | +| ogbg-molbace | tag | rocauc | 1 | 0.7084 +/- 0.0000 | 0.7345 +/- 0.0000 | +| ogbg-molbace | transformer | rocauc | 1 | 0.6663 +/- 0.0000 | 0.7364 +/- 0.0000 | +| ogbg-molbbbp | appnp | rocauc | 1 | 0.9147 +/- 0.0000 | 0.6388 +/- 0.0000 | +| ogbg-molbbbp | arma | rocauc | 1 | 0.9367 +/- 0.0000 | 0.6651 +/- 0.0000 | +| ogbg-molbbbp | cheb | rocauc | 1 | 0.9452 +/- 0.0000 | 0.6514 +/- 0.0000 | +| ogbg-molbbbp | film | rocauc | 1 | 0.9285 +/- 0.0000 | 0.6300 +/- 0.0000 | +| ogbg-molbbbp | gatv2 | rocauc | 1 | 0.9347 +/- 0.0000 | 0.6324 +/- 0.0000 | +| ogbg-molbbbp | gcn | rocauc | 1 | 0.9386 +/- 0.0000 | 0.6679 +/- 0.0000 | +| ogbg-molbbbp | gen | rocauc | 1 | 0.9549 +/- 0.0000 | 0.6775 +/- 0.0000 | +| ogbg-molbbbp | gin | rocauc | 1 | 0.9251 +/- 0.0000 | 0.5670 +/- 0.0000 | +| ogbg-molbbbp | gine | rocauc | 1 | 0.9324 +/- 0.0000 | 0.6160 +/- 0.0000 | +| ogbg-molbbbp | graphconv | rocauc | 1 | 0.9268 +/- 0.0000 | 0.5900 +/- 0.0000 | +| ogbg-molbbbp | graphsage | rocauc | 1 | 0.9483 +/- 0.0000 | 0.6288 +/- 0.0000 | +| ogbg-molbbbp | mf | rocauc | 1 | 0.9395 +/- 0.0000 | 0.6365 +/- 0.0000 | +| ogbg-molbbbp | pna | rocauc | 1 | 0.9554 +/- 0.0000 | 0.6418 +/- 0.0000 | +| ogbg-molbbbp | resgated | rocauc | 1 | 0.9183 +/- 0.0000 | 0.6626 +/- 0.0000 | +| ogbg-molbbbp | sgc | rocauc | 1 | 0.9300 +/- 0.0000 | 0.6239 +/- 0.0000 | +| ogbg-molbbbp | tag | rocauc | 1 | 0.9476 +/- 0.0000 | 0.6100 +/- 0.0000 | +| ogbg-molbbbp | transformer | rocauc | 1 | 0.9495 +/- 0.0000 | 0.6156 +/- 0.0000 | +| ogbg-molhiv | appnp | rocauc | 1 | 0.7675 +/- 0.0000 | 0.7000 +/- 0.0000 | +| ogbg-molhiv | arma | rocauc | 1 | 0.7872 +/- 0.0000 | 0.7296 +/- 0.0000 | +| ogbg-molhiv | cheb | rocauc | 1 | 0.7831 +/- 0.0000 | 0.7282 +/- 0.0000 | +| ogbg-molhiv | film | rocauc | 1 | 0.7922 +/- 0.0000 | 0.7842 +/- 0.0000 | +| ogbg-molhiv | gatv2 | rocauc | 1 | 0.7835 +/- 0.0000 | 0.7563 +/- 0.0000 | +| ogbg-molhiv | gcn | rocauc | 1 | 0.7754 +/- 0.0000 | 0.7198 +/- 0.0000 | +| ogbg-molhiv | gen | rocauc | 1 | 0.7530 +/- 0.0000 | 0.7314 +/- 0.0000 | +| ogbg-molhiv | gin | rocauc | 1 | 0.8167 +/- 0.0000 | 0.7724 +/- 0.0000 | +| ogbg-molhiv | gine | rocauc | 1 | 0.7942 +/- 0.0000 | 0.7445 +/- 0.0000 | +| ogbg-molhiv | graphconv | rocauc | 1 | 0.7707 +/- 0.0000 | 0.7108 +/- 0.0000 | +| ogbg-molhiv | graphsage | rocauc | 1 | 0.7969 +/- 0.0000 | 0.7625 +/- 0.0000 | +| ogbg-molhiv | mf | rocauc | 1 | 0.7845 +/- 0.0000 | 0.7074 +/- 0.0000 | +| ogbg-molhiv | pna | rocauc | 1 | 0.7780 +/- 0.0000 | 0.7648 +/- 0.0000 | +| ogbg-molhiv | resgated | rocauc | 1 | 0.8144 +/- 0.0000 | 0.7242 +/- 0.0000 | +| ogbg-molhiv | sgc | rocauc | 1 | 0.7479 +/- 0.0000 | 0.7019 +/- 0.0000 | +| ogbg-molhiv | tag | rocauc | 1 | 0.7528 +/- 0.0000 | 0.7255 +/- 0.0000 | +| ogbg-molhiv | transformer | rocauc | 1 | 0.7617 +/- 0.0000 | 0.7547 +/- 0.0000 | +| ogbg-moltox21 | appnp | rocauc | 1 | 0.7255 +/- 0.0000 | 0.7158 +/- 0.0000 | +| ogbg-moltox21 | arma | rocauc | 1 | 0.7799 +/- 0.0000 | 0.7223 +/- 0.0000 | +| ogbg-moltox21 | cheb | rocauc | 1 | 0.7834 +/- 0.0000 | 0.7301 +/- 0.0000 | +| ogbg-moltox21 | film | rocauc | 1 | 0.7702 +/- 0.0000 | 0.7160 +/- 0.0000 | +| ogbg-moltox21 | gatv2 | rocauc | 1 | 0.7627 +/- 0.0000 | 0.7160 +/- 0.0000 | +| ogbg-moltox21 | gcn | rocauc | 1 | 0.7580 +/- 0.0000 | 0.7171 +/- 0.0000 | +| ogbg-moltox21 | gen | rocauc | 1 | 0.7835 +/- 0.0000 | 0.7444 +/- 0.0000 | +| ogbg-moltox21 | gin | rocauc | 1 | 0.7690 +/- 0.0000 | 0.7242 +/- 0.0000 | +| ogbg-moltox21 | gine | rocauc | 1 | 0.7744 +/- 0.0000 | 0.7328 +/- 0.0000 | +| ogbg-moltox21 | graphconv | rocauc | 1 | 0.7831 +/- 0.0000 | 0.7147 +/- 0.0000 | +| ogbg-moltox21 | graphsage | rocauc | 1 | 0.7709 +/- 0.0000 | 0.7196 +/- 0.0000 | +| ogbg-moltox21 | mf | rocauc | 1 | 0.7773 +/- 0.0000 | 0.7281 +/- 0.0000 | +| ogbg-moltox21 | pna | rocauc | 1 | 0.7660 +/- 0.0000 | 0.6946 +/- 0.0000 | +| ogbg-moltox21 | resgated | rocauc | 1 | 0.7950 +/- 0.0000 | 0.7275 +/- 0.0000 | +| ogbg-moltox21 | sgc | rocauc | 1 | 0.7611 +/- 0.0000 | 0.7240 +/- 0.0000 | +| ogbg-moltox21 | tag | rocauc | 1 | 0.7866 +/- 0.0000 | 0.7416 +/- 0.0000 | +| ogbg-moltox21 | transformer | rocauc | 1 | 0.7656 +/- 0.0000 | 0.7309 +/- 0.0000 | + +Delta vs matching classic +| task | backbone | compute | metric | n | val score (delta) | test score (delta) | steps | +| --- | --- | --- | --- | --- | --- | --- | --- | +| ogbg-molbace | appnp | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7168 (0.0604) | 0.7209 (-0.0214) | | +| ogbg-molbace | arma | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7179 (0.0256) | 0.7672 (-0.0167) | | +| ogbg-molbace | cheb | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7114 (-0.0154) | 0.7533 (-0.0436) | | +| ogbg-molbace | film | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6652 (-0.0051) | 0.7242 (0.0000) | | +| ogbg-molbace | gatv2 | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7026 (-0.0004) | 0.7519 (0.0118) | | +| ogbg-molbace | gcn | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6374 (-0.0007) | 0.7733 (0.0339) | | +| ogbg-molbace | gen | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6894 (-0.0234) | 0.7449 (0.0123) | | +| ogbg-molbace | gin | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6538 (0.0018) | 0.7169 (-0.0167) | | +| ogbg-molbace | gine | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6685 (0.0044) | 0.6994 (-0.0461) | | +| ogbg-molbace | graphconv | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7462 (0.0150) | 0.7983 (-0.0052) | | +| ogbg-molbace | graphsage | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6703 (-0.0055) | 0.7119 (-0.0640) | | +| ogbg-molbace | mf | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7234 (-0.0187) | 0.7684 (-0.0077) | | +| ogbg-molbace | pna | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7037 (-0.0480) | 0.7967 (0.1055) | | +| ogbg-molbace | resgated | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6912 (-0.0260) | 0.7465 (-0.0412) | | +| ogbg-molbace | sgc | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6454 (-0.0121) | 0.7727 (0.0762) | | +| ogbg-molbace | tag | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7355 (0.0271) | 0.6806 (-0.0539) | | +| ogbg-molbace | transformer | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6982 (0.0319) | 0.7487 (0.0123) | | +| ogbg-molbbbp | appnp | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9360 (0.0213) | 0.6073 (-0.0314) | | +| ogbg-molbbbp | arma | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9415 (0.0048) | 0.6635 (-0.0016) | | +| ogbg-molbbbp | cheb | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9278 (-0.0174) | 0.6659 (0.0145) | | +| ogbg-molbbbp | film | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9400 (0.0115) | 0.6323 (0.0023) | | +| ogbg-molbbbp | gatv2 | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9356 (0.0009) | 0.6560 (0.0235) | | +| ogbg-molbbbp | gcn | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9417 (0.0031) | 0.6017 (-0.0663) | | +| ogbg-molbbbp | gen | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9429 (-0.0119) | 0.6037 (-0.0738) | | +| ogbg-molbbbp | gin | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9526 (0.0275) | 0.5932 (0.0261) | | +| ogbg-molbbbp | gine | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9421 (0.0098) | 0.6976 (0.0816) | | +| ogbg-molbbbp | graphconv | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9337 (0.0069) | 0.6518 (0.0618) | | +| ogbg-molbbbp | graphsage | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9502 (0.0019) | 0.5934 (-0.0354) | | +| ogbg-molbbbp | mf | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9488 (0.0094) | 0.6481 (0.0116) | | +| ogbg-molbbbp | pna | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9585 (0.0031) | 0.6682 (0.0264) | | +| ogbg-molbbbp | resgated | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9535 (0.0352) | 0.5839 (-0.0787) | | +| ogbg-molbbbp | sgc | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9285 (-0.0015) | 0.6454 (0.0215) | | +| ogbg-molbbbp | tag | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9459 (-0.0017) | 0.6420 (0.0320) | | +| ogbg-molbbbp | transformer | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9355 (-0.0140) | 0.6221 (0.0065) | | +| ogbg-molhiv | appnp | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7203 (-0.0471) | 0.6825 (-0.0175) | | +| ogbg-molhiv | arma | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7926 (0.0054) | 0.7318 (0.0021) | | +| ogbg-molhiv | cheb | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7735 (-0.0096) | 0.7426 (0.0144) | | +| ogbg-molhiv | film | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7633 (-0.0288) | 0.7728 (-0.0114) | | +| ogbg-molhiv | gatv2 | fixed-rrog-T1-ns3 | rocauc | 1 | 0.8049 (0.0214) | 0.7486 (-0.0077) | | +| ogbg-molhiv | gatv2 | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7835 (0.0001) | 0.7466 (-0.0096) | | +| ogbg-molhiv | gcn | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7833 (0.0079) | 0.7448 (0.0250) | | +| ogbg-molhiv | gcn | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7455 (-0.0300) | 0.7483 (0.0285) | | +| ogbg-molhiv | gen | fixed-rrog-T3-ns3 | rocauc | 1 | 0.8128 (0.0598) | 0.7631 (0.0318) | | +| ogbg-molhiv | gin | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7710 (-0.0457) | 0.7668 (-0.0056) | | +| ogbg-molhiv | gin | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7524 (-0.0644) | 0.7324 (-0.0400) | | +| ogbg-molhiv | gine | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7490 (-0.0453) | 0.7376 (-0.0070) | | +| ogbg-molhiv | gine | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7575 (-0.0368) | 0.7401 (-0.0044) | | +| ogbg-molhiv | graphconv | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7817 (0.0110) | 0.7493 (0.0385) | | +| ogbg-molhiv | graphconv | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7713 (0.0006) | 0.6979 (-0.0129) | | +| ogbg-molhiv | graphsage | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7893 (-0.0075) | 0.7633 (0.0008) | | +| ogbg-molhiv | graphsage | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7587 (-0.0382) | 0.7641 (0.0016) | | +| ogbg-molhiv | mf | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7931 (0.0085) | 0.7217 (0.0143) | | +| ogbg-molhiv | pna | fixed-rrog-T1-ns3 | rocauc | 1 | 0.8097 (0.0317) | 0.7602 (-0.0046) | | +| ogbg-molhiv | pna | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7890 (0.0111) | 0.7630 (-0.0018) | | +| ogbg-molhiv | resgated | fixed-rrog-T3-ns3 | rocauc | 1 | 0.8174 (0.0030) | 0.7055 (-0.0187) | | +| ogbg-molhiv | sgc | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7482 (0.0003) | 0.7177 (0.0158) | | +| ogbg-molhiv | tag | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7804 (0.0276) | 0.7352 (0.0096) | | +| ogbg-molhiv | transformer | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7838 (0.0221) | 0.7648 (0.0100) | | +| ogbg-molhiv | transformer | fixed-rrog-T3-ns3 | rocauc | 1 | 0.8088 (0.0471) | 0.7413 (-0.0134) | | +| ogbg-moltox21 | appnp | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7280 (0.0025) | 0.7154 (-0.0005) | | +| ogbg-moltox21 | arma | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7771 (-0.0028) | 0.7209 (-0.0014) | | +| ogbg-moltox21 | cheb | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7710 (-0.0125) | 0.7286 (-0.0015) | | +| ogbg-moltox21 | film | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7727 (0.0025) | 0.7369 (0.0209) | | +| ogbg-moltox21 | gatv2 | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7762 (0.0135) | 0.7303 (0.0143) | | +| ogbg-moltox21 | gcn | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7588 (0.0007) | 0.7230 (0.0059) | | +| ogbg-moltox21 | gen | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7757 (-0.0077) | 0.7312 (-0.0132) | | +| ogbg-moltox21 | gin | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7718 (0.0028) | 0.7237 (-0.0005) | | +| ogbg-moltox21 | gine | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7622 (-0.0122) | 0.7193 (-0.0135) | | +| ogbg-moltox21 | graphconv | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7820 (-0.0011) | 0.7313 (0.0166) | | +| ogbg-moltox21 | graphsage | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7697 (-0.0012) | 0.7205 (0.0009) | | +| ogbg-moltox21 | mf | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7695 (-0.0078) | 0.7279 (-0.0002) | | +| ogbg-moltox21 | pna | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7745 (0.0085) | 0.7349 (0.0403) | | +| ogbg-moltox21 | resgated | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7887 (-0.0064) | 0.7380 (0.0104) | | +| ogbg-moltox21 | sgc | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7506 (-0.0105) | 0.7355 (0.0115) | | +| ogbg-moltox21 | tag | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7839 (-0.0027) | 0.7342 (-0.0074) | | +| ogbg-moltox21 | transformer | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7761 (0.0105) | 0.7292 (-0.0018) | | |