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diff --git a/logs/ogbg-molesol_0.log b/logs/ogbg-molesol_0.log new file mode 100644 index 0000000..8cd6dec --- /dev/null +++ b/logs/ogbg-molesol_0.log @@ -0,0 +1,757 @@ +[run] ogbg-molesol view=gin compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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/esol.zip +
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Downloaded 0.00 GB: 100%|██████████| 2/2 [00:00<00:00, 9198.04it/s] +Processing... +Extracting /orion/u/oscarwan/rrog-gnn-runner/data/ogb/esol.zip +Loading necessary files... +This might take a while. +Processing graphs... +
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100%|██████████| 1128/1128 [00:00<00:00, 161760.63it/s] +Converting graphs into PyG objects... +
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100%|██████████| 1128/1128 [00:00<00:00, 90847.86it/s] +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/ogb/graphproppred/dataset_pyg.py:158: UserWarning: The given NumPy array is not writable, and PyTorch does not support non-writable tensors. This means writing to this tensor will result in undefined behavior. You may want to copy the array to protect its data or make it writable before converting it to a tensor. This type of warning will be suppressed for the rest of this program. (Triggered internally at /pytorch/torch/csrc/utils/tensor_numpy.cpp:203.) + g.y = torch.from_numpy(graph_label[i]).view(1,-1).to(torch.float32) +Done! +Saving... +ep10 val_rmse=1.55132 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.85249 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.28538 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.16869 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.06721 halt=0.00 train_steps=1.00 +ep60 val_rmse=1.01867 halt=0.00 train_steps=1.00 +ep70 val_rmse=1.04139 halt=0.00 train_steps=1.00 +ep80 val_rmse=1.04699 halt=0.00 train_steps=1.00 +ep90 val_rmse=1.04597 halt=0.00 train_steps=1.00 +ep100 val_rmse=1.05181 halt=0.00 train_steps=1.00 +[ogbg-molesol_gin_classic_T0_ns1_h128_e100_s0] best_ep=60 val={'rmse': np.float32(1.018667)} test={'rmse': np.float32(0.9899856)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_gin_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=gin compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.15780 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.74314 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.18904 halt=0.00 train_steps=3.00 +ep40 val_rmse=0.98340 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.06552 halt=0.00 train_steps=3.00 +ep60 val_rmse=0.97743 halt=0.00 train_steps=3.00 +ep70 val_rmse=0.97563 halt=0.00 train_steps=3.00 +ep80 val_rmse=0.96466 halt=0.00 train_steps=3.00 +ep90 val_rmse=0.97039 halt=0.00 train_steps=3.00 +ep100 val_rmse=0.97051 halt=0.00 train_steps=3.00 +[ogbg-molesol_gin_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=80 val={'rmse': np.float32(0.9646594)} test={'rmse': np.float32(1.0798396)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_gin_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=gine compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.71976 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.59364 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.05039 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.08315 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.24026 halt=0.00 train_steps=1.00 +ep60 val_rmse=1.16317 halt=0.00 train_steps=1.00 +ep70 val_rmse=1.03410 halt=0.00 train_steps=1.00 +ep80 val_rmse=1.04083 halt=0.00 train_steps=1.00 +ep90 val_rmse=1.03215 halt=0.00 train_steps=1.00 +ep100 val_rmse=1.02862 halt=0.00 train_steps=1.00 +[ogbg-molesol_gine_classic_T0_ns1_h128_e100_s0] best_ep=100 val={'rmse': np.float32(1.0286155)} test={'rmse': np.float32(1.0806612)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_gine_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=gine compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.49705 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.28800 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.52334 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.35057 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.06045 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.09347 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.06311 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.08356 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.06803 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.05808 halt=0.00 train_steps=3.00 +[ogbg-molesol_gine_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=100 val={'rmse': np.float32(1.0580767)} test={'rmse': np.float32(1.0950748)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_gine_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=gcn compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.27627 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.05226 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.11377 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.04089 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.13518 halt=0.00 train_steps=1.00 +ep60 val_rmse=1.04774 halt=0.00 train_steps=1.00 +ep70 val_rmse=1.05628 halt=0.00 train_steps=1.00 +ep80 val_rmse=1.06343 halt=0.00 train_steps=1.00 +ep90 val_rmse=1.05586 halt=0.00 train_steps=1.00 +ep100 val_rmse=1.05581 halt=0.00 train_steps=1.00 +[ogbg-molesol_gcn_classic_T0_ns1_h128_e100_s0] best_ep=40 val={'rmse': np.float32(1.040891)} test={'rmse': np.float32(1.1161426)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_gcn_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=gcn compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.07314 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.12097 halt=0.00 train_steps=3.00 +ep30 val_rmse=0.98673 halt=0.00 train_steps=3.00 +ep40 val_rmse=0.97671 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.00746 halt=0.00 train_steps=3.00 +ep60 val_rmse=0.99924 halt=0.00 train_steps=3.00 +ep70 val_rmse=0.97496 halt=0.00 train_steps=3.00 +ep80 val_rmse=0.95908 halt=0.00 train_steps=3.00 +ep90 val_rmse=0.98357 halt=0.00 train_steps=3.00 +ep100 val_rmse=0.98355 halt=0.00 train_steps=3.00 +[ogbg-molesol_gcn_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=80 val={'rmse': np.float32(0.9590842)} test={'rmse': np.float32(0.9305291)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_gcn_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=graphsage compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.03649 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.00381 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.04979 halt=0.00 train_steps=1.00 +ep40 val_rmse=0.96911 halt=0.00 train_steps=1.00 +ep50 val_rmse=0.99778 halt=0.00 train_steps=1.00 +ep60 val_rmse=0.99357 halt=0.00 train_steps=1.00 +ep70 val_rmse=0.97284 halt=0.00 train_steps=1.00 +ep80 val_rmse=0.96802 halt=0.00 train_steps=1.00 +ep90 val_rmse=0.97458 halt=0.00 train_steps=1.00 +ep100 val_rmse=0.97439 halt=0.00 train_steps=1.00 +[ogbg-molesol_graphsage_classic_T0_ns1_h128_e100_s0] best_ep=80 val={'rmse': np.float32(0.9680215)} test={'rmse': np.float32(1.0037521)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_graphsage_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=graphsage compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.08617 halt=0.00 train_steps=3.00 +ep20 val_rmse=0.99342 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.16581 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.07873 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.12930 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.04825 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.07985 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.08909 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.07709 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.08338 halt=0.00 train_steps=3.00 +[ogbg-molesol_graphsage_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=20 val={'rmse': np.float32(0.9934181)} test={'rmse': np.float32(1.0794438)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_graphsage_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=gatv2 compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.24588 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.12725 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.03778 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.22700 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.08767 halt=0.00 train_steps=1.00 +ep60 val_rmse=1.07285 halt=0.00 train_steps=1.00 +ep70 val_rmse=1.05946 halt=0.00 train_steps=1.00 +ep80 val_rmse=1.03678 halt=0.00 train_steps=1.00 +ep90 val_rmse=1.06707 halt=0.00 train_steps=1.00 +ep100 val_rmse=1.07297 halt=0.00 train_steps=1.00 +[ogbg-molesol_gatv2_classic_T0_ns1_h128_e100_s0] best_ep=80 val={'rmse': np.float32(1.0367837)} test={'rmse': np.float32(0.9878302)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_gatv2_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=gatv2 compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.14944 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.07425 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.01105 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.00182 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.08651 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.00579 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.06140 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.05534 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.06903 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.07107 halt=0.00 train_steps=3.00 +[ogbg-molesol_gatv2_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=40 val={'rmse': np.float32(1.001817)} test={'rmse': np.float32(0.97798175)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_gatv2_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=graphconv compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=2.15562 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.01649 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.07876 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.13149 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.11394 halt=0.00 train_steps=1.00 +ep60 val_rmse=1.04659 halt=0.00 train_steps=1.00 +ep70 val_rmse=1.00497 halt=0.00 train_steps=1.00 +ep80 val_rmse=0.99220 halt=0.00 train_steps=1.00 +ep90 val_rmse=0.97410 halt=0.00 train_steps=1.00 +ep100 val_rmse=0.97473 halt=0.00 train_steps=1.00 +[ogbg-molesol_graphconv_classic_T0_ns1_h128_e100_s0] best_ep=90 val={'rmse': np.float32(0.97409904)} test={'rmse': np.float32(0.97323257)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_graphconv_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=graphconv compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.59797 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.52589 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.26935 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.00482 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.04145 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.11448 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.11833 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.07841 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.09266 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.10812 halt=0.00 train_steps=3.00 +[ogbg-molesol_graphconv_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=40 val={'rmse': np.float32(1.0048155)} test={'rmse': np.float32(0.9968388)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_graphconv_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=transformer compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.03814 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.00847 halt=0.00 train_steps=1.00 +ep30 val_rmse=0.96101 halt=0.00 train_steps=1.00 +ep40 val_rmse=0.95978 halt=0.00 train_steps=1.00 +ep50 val_rmse=0.97335 halt=0.00 train_steps=1.00 +ep60 val_rmse=0.97677 halt=0.00 train_steps=1.00 +ep70 val_rmse=0.93977 halt=0.00 train_steps=1.00 +ep80 val_rmse=0.95833 halt=0.00 train_steps=1.00 +ep90 val_rmse=0.95792 halt=0.00 train_steps=1.00 +ep100 val_rmse=0.95845 halt=0.00 train_steps=1.00 +[ogbg-molesol_transformer_classic_T0_ns1_h128_e100_s0] best_ep=70 val={'rmse': np.float32(0.9397741)} test={'rmse': np.float32(0.9491862)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_transformer_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=transformer compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.06235 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.00463 halt=0.00 train_steps=3.00 +ep30 val_rmse=0.98407 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.03132 halt=0.00 train_steps=3.00 +ep50 val_rmse=0.98438 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.02566 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.01917 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.04620 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.05332 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.04784 halt=0.00 train_steps=3.00 +[ogbg-molesol_transformer_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=30 val={'rmse': np.float32(0.9840657)} test={'rmse': np.float32(1.0003974)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_transformer_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=pna compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.65394 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.25086 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.22408 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.52592 halt=0.00 train_steps=1.00 +ep50 val_rmse=0.95818 halt=0.00 train_steps=1.00 +ep60 val_rmse=0.93502 halt=0.00 train_steps=1.00 +ep70 val_rmse=0.91648 halt=0.00 train_steps=1.00 +ep80 val_rmse=0.91764 halt=0.00 train_steps=1.00 +ep90 val_rmse=0.91157 halt=0.00 train_steps=1.00 +ep100 val_rmse=0.92239 halt=0.00 train_steps=1.00 +[ogbg-molesol_pna_classic_T0_ns1_h128_e100_s0] best_ep=90 val={'rmse': np.float32(0.91156536)} test={'rmse': np.float32(0.91526616)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_pna_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=pna compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.04130 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.11945 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.16403 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.31558 halt=0.00 train_steps=3.00 +ep50 val_rmse=0.98405 halt=0.00 train_steps=3.00 +ep60 val_rmse=0.99907 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.04776 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.07359 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.09525 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.07509 halt=0.00 train_steps=3.00 +[ogbg-molesol_pna_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=50 val={'rmse': np.float32(0.98405296)} test={'rmse': np.float32(0.9092428)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_pna_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=gen compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.08524 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.05132 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.03850 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.00889 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.05118 halt=0.00 train_steps=1.00 +ep60 val_rmse=1.03397 halt=0.00 train_steps=1.00 +ep70 val_rmse=1.05106 halt=0.00 train_steps=1.00 +ep80 val_rmse=1.06416 halt=0.00 train_steps=1.00 +ep90 val_rmse=1.07429 halt=0.00 train_steps=1.00 +ep100 val_rmse=1.07824 halt=0.00 train_steps=1.00 +[ogbg-molesol_gen_classic_T0_ns1_h128_e100_s0] best_ep=40 val={'rmse': np.float32(1.0088853)} test={'rmse': np.float32(0.87622714)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_gen_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=gen compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.11115 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.21492 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.01682 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.08134 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.00267 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.06206 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.03358 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.01448 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.01315 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.01756 halt=0.00 train_steps=3.00 +[ogbg-molesol_gen_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=50 val={'rmse': np.float32(1.0026727)} test={'rmse': np.float32(0.92061317)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_gen_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=film compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.76181 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.52145 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.27713 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.21887 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.11418 halt=0.00 train_steps=1.00 +ep60 val_rmse=1.08223 halt=0.00 train_steps=1.00 +ep70 val_rmse=1.07944 halt=0.00 train_steps=1.00 +ep80 val_rmse=1.08273 halt=0.00 train_steps=1.00 +ep90 val_rmse=1.07177 halt=0.00 train_steps=1.00 +ep100 val_rmse=1.07711 halt=0.00 train_steps=1.00 +[ogbg-molesol_film_classic_T0_ns1_h128_e100_s0] best_ep=90 val={'rmse': np.float32(1.0717738)} test={'rmse': np.float32(1.2896088)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_film_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=film compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.47310 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.62945 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.15701 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.21397 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.06834 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.03025 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.14875 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.01964 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.02214 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.03526 halt=0.00 train_steps=3.00 +[ogbg-molesol_film_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=80 val={'rmse': np.float32(1.0196408)} test={'rmse': np.float32(1.084922)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_film_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=resgated compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.13044 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.07395 halt=0.00 train_steps=1.00 +ep30 val_rmse=0.97508 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.08038 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.01758 halt=0.00 train_steps=1.00 +ep60 val_rmse=0.94915 halt=0.00 train_steps=1.00 +ep70 val_rmse=0.96798 halt=0.00 train_steps=1.00 +ep80 val_rmse=1.01548 halt=0.00 train_steps=1.00 +ep90 val_rmse=0.99474 halt=0.00 train_steps=1.00 +ep100 val_rmse=0.99260 halt=0.00 train_steps=1.00 +[ogbg-molesol_resgated_classic_T0_ns1_h128_e100_s0] best_ep=60 val={'rmse': np.float32(0.9491545)} test={'rmse': np.float32(0.8908002)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_resgated_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=resgated compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.11687 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.06236 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.05365 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.06597 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.05752 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.04122 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.00897 halt=0.00 train_steps=3.00 +ep80 val_rmse=0.98734 halt=0.00 train_steps=3.00 +ep90 val_rmse=0.99571 halt=0.00 train_steps=3.00 +ep100 val_rmse=0.99361 halt=0.00 train_steps=3.00 +[ogbg-molesol_resgated_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=80 val={'rmse': np.float32(0.98733556)} test={'rmse': np.float32(0.8825017)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_resgated_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=tag compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.21819 halt=0.00 train_steps=1.00 +ep20 val_rmse=0.98698 halt=0.00 train_steps=1.00 +ep30 val_rmse=0.93235 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.08652 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.05470 halt=0.00 train_steps=1.00 +ep60 val_rmse=0.95672 halt=0.00 train_steps=1.00 +ep70 val_rmse=0.95119 halt=0.00 train_steps=1.00 +ep80 val_rmse=0.95477 halt=0.00 train_steps=1.00 +ep90 val_rmse=0.96258 halt=0.00 train_steps=1.00 +ep100 val_rmse=0.95642 halt=0.00 train_steps=1.00 +[ogbg-molesol_tag_classic_T0_ns1_h128_e100_s0] best_ep=30 val={'rmse': np.float32(0.9323491)} test={'rmse': np.float32(0.9677547)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_tag_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=tag compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.45321 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.12140 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.32783 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.08941 halt=0.00 train_steps=3.00 +ep50 val_rmse=0.90360 halt=0.00 train_steps=3.00 +ep60 val_rmse=0.97927 halt=0.00 train_steps=3.00 +ep70 val_rmse=0.95696 halt=0.00 train_steps=3.00 +ep80 val_rmse=0.94772 halt=0.00 train_steps=3.00 +ep90 val_rmse=0.95704 halt=0.00 train_steps=3.00 +ep100 val_rmse=0.95720 halt=0.00 train_steps=3.00 +[ogbg-molesol_tag_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=50 val={'rmse': np.float32(0.90359575)} test={'rmse': np.float32(0.94621307)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_tag_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=sgc compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.24034 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.09760 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.08614 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.31586 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.15240 halt=0.00 train_steps=1.00 +ep60 val_rmse=1.07828 halt=0.00 train_steps=1.00 +ep70 val_rmse=1.10383 halt=0.00 train_steps=1.00 +ep80 val_rmse=1.06528 halt=0.00 train_steps=1.00 +ep90 val_rmse=1.06407 halt=0.00 train_steps=1.00 +ep100 val_rmse=1.06170 halt=0.00 train_steps=1.00 +[ogbg-molesol_sgc_classic_T0_ns1_h128_e100_s0] best_ep=100 val={'rmse': np.float32(1.0616996)} test={'rmse': np.float32(0.9779573)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_sgc_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=sgc compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.05239 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.22334 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.01723 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.02365 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.03673 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.01829 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.03733 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.01637 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.01291 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.01402 halt=0.00 train_steps=3.00 +[ogbg-molesol_sgc_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=90 val={'rmse': np.float32(1.012914)} test={'rmse': np.float32(0.93728936)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_sgc_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=cheb compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.05592 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.20034 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.04960 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.04264 halt=0.00 train_steps=1.00 +ep50 val_rmse=0.99688 halt=0.00 train_steps=1.00 +ep60 val_rmse=0.96500 halt=0.00 train_steps=1.00 +ep70 val_rmse=0.98661 halt=0.00 train_steps=1.00 +ep80 val_rmse=0.97827 halt=0.00 train_steps=1.00 +ep90 val_rmse=0.97583 halt=0.00 train_steps=1.00 +ep100 val_rmse=0.97404 halt=0.00 train_steps=1.00 +[ogbg-molesol_cheb_classic_T0_ns1_h128_e100_s0] best_ep=60 val={'rmse': np.float32(0.96499854)} test={'rmse': np.float32(0.8722475)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_cheb_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=cheb compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.11822 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.09404 halt=0.00 train_steps=3.00 +ep30 val_rmse=0.94869 halt=0.00 train_steps=3.00 +ep40 val_rmse=0.91990 halt=0.00 train_steps=3.00 +ep50 val_rmse=0.99420 halt=0.00 train_steps=3.00 +ep60 val_rmse=0.94945 halt=0.00 train_steps=3.00 +ep70 val_rmse=0.94930 halt=0.00 train_steps=3.00 +ep80 val_rmse=0.93166 halt=0.00 train_steps=3.00 +ep90 val_rmse=0.94542 halt=0.00 train_steps=3.00 +ep100 val_rmse=0.94151 halt=0.00 train_steps=3.00 +[ogbg-molesol_cheb_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=40 val={'rmse': np.float32(0.9198978)} test={'rmse': np.float32(0.88406515)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_cheb_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=arma compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.17207 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.31463 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.14849 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.08189 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.10686 halt=0.00 train_steps=1.00 +ep60 val_rmse=1.07767 halt=0.00 train_steps=1.00 +ep70 val_rmse=1.06414 halt=0.00 train_steps=1.00 +ep80 val_rmse=1.01946 halt=0.00 train_steps=1.00 +ep90 val_rmse=1.03369 halt=0.00 train_steps=1.00 +ep100 val_rmse=1.03917 halt=0.00 train_steps=1.00 +[ogbg-molesol_arma_classic_T0_ns1_h128_e100_s0] best_ep=80 val={'rmse': np.float32(1.0194643)} test={'rmse': np.float32(1.0665998)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_arma_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=arma compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.41924 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.34309 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.18316 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.16171 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.06878 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.11578 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.03151 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.00344 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.04059 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.04341 halt=0.00 train_steps=3.00 +[ogbg-molesol_arma_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=80 val={'rmse': np.float32(1.0034424)} test={'rmse': np.float32(1.1272348)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_arma_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=mf compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.64768 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.55084 halt=0.00 train_steps=1.00 +ep30 val_rmse=1.39699 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.40672 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.16995 halt=0.00 train_steps=1.00 +ep60 val_rmse=1.26174 halt=0.00 train_steps=1.00 +ep70 val_rmse=1.14943 halt=0.00 train_steps=1.00 +ep80 val_rmse=1.16326 halt=0.00 train_steps=1.00 +ep90 val_rmse=1.15271 halt=0.00 train_steps=1.00 +ep100 val_rmse=1.15059 halt=0.00 train_steps=1.00 +[ogbg-molesol_mf_classic_T0_ns1_h128_e100_s0] best_ep=70 val={'rmse': np.float32(1.1494334)} test={'rmse': np.float32(1.0638543)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_mf_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=mf compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.52906 halt=0.00 train_steps=3.00 +ep20 val_rmse=1.24056 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.22429 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.05528 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.21370 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.21516 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.11821 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.15312 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.09602 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.10826 halt=0.00 train_steps=3.00 +[ogbg-molesol_mf_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=40 val={'rmse': np.float32(1.055278)} test={'rmse': np.float32(1.0367582)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_mf_fixed-rrog_T1_ns3_h128_e100_s0.json +[run] ogbg-molesol view=appnp compute=classic T=0 ns=1 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.82593 halt=0.00 train_steps=1.00 +ep20 val_rmse=1.84712 halt=0.00 train_steps=1.00 +ep30 val_rmse=2.11191 halt=0.00 train_steps=1.00 +ep40 val_rmse=1.78404 halt=0.00 train_steps=1.00 +ep50 val_rmse=1.60830 halt=0.00 train_steps=1.00 +ep60 val_rmse=1.61893 halt=0.00 train_steps=1.00 +ep70 val_rmse=1.65620 halt=0.00 train_steps=1.00 +ep80 val_rmse=1.62803 halt=0.00 train_steps=1.00 +ep90 val_rmse=1.63849 halt=0.00 train_steps=1.00 +ep100 val_rmse=1.65824 halt=0.00 train_steps=1.00 +[ogbg-molesol_appnp_classic_T0_ns1_h128_e100_s0] best_ep=50 val={'rmse': np.float32(1.6082952)} test={'rmse': np.float32(1.5212218)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_appnp_classic_T0_ns1_h128_e100_s0.json +[run] ogbg-molesol view=appnp compute=fixed-rrog T=1 ns=3 device=cuda:1 +python3 rrog/train_ogb_graphprop.py --dataset ogbg-molesol --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_rmse=1.92888 halt=0.00 train_steps=3.00 +ep20 val_rmse=2.07388 halt=0.00 train_steps=3.00 +ep30 val_rmse=1.80534 halt=0.00 train_steps=3.00 +ep40 val_rmse=1.75562 halt=0.00 train_steps=3.00 +ep50 val_rmse=1.86712 halt=0.00 train_steps=3.00 +ep60 val_rmse=1.53509 halt=0.00 train_steps=3.00 +ep70 val_rmse=1.49896 halt=0.00 train_steps=3.00 +ep80 val_rmse=1.47594 halt=0.00 train_steps=3.00 +ep90 val_rmse=1.43690 halt=0.00 train_steps=3.00 +ep100 val_rmse=1.41956 halt=0.00 train_steps=3.00 +[ogbg-molesol_appnp_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=100 val={'rmse': np.float32(1.4195601)} test={'rmse': np.float32(1.4928638)} adaptive=None steps=None + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molesol_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-molclintox | appnp | rocauc | 1 | 0.8516 +/- 0.0000 | 0.9184 +/- 0.0000 | +| ogbg-molclintox | arma | rocauc | 1 | 0.9463 +/- 0.0000 | 0.8678 +/- 0.0000 | +| ogbg-molclintox | cheb | rocauc | 1 | 0.8928 +/- 0.0000 | 0.9152 +/- 0.0000 | +| ogbg-molclintox | film | rocauc | 1 | 0.9048 +/- 0.0000 | 0.7731 +/- 0.0000 | +| ogbg-molclintox | gatv2 | rocauc | 1 | 0.9515 +/- 0.0000 | 0.8493 +/- 0.0000 | +| ogbg-molclintox | gcn | rocauc | 1 | 0.9318 +/- 0.0000 | 0.8932 +/- 0.0000 | +| ogbg-molclintox | gen | rocauc | 1 | 0.9820 +/- 0.0000 | 0.8128 +/- 0.0000 | +| ogbg-molclintox | gin | rocauc | 1 | 0.9547 +/- 0.0000 | 0.8586 +/- 0.0000 | +| ogbg-molclintox | gine | rocauc | 1 | 0.9353 +/- 0.0000 | 0.8869 +/- 0.0000 | +| ogbg-molclintox | graphconv | rocauc | 1 | 0.8917 +/- 0.0000 | 0.8501 +/- 0.0000 | +| ogbg-molclintox | graphsage | rocauc | 1 | 0.9143 +/- 0.0000 | 0.8882 +/- 0.0000 | +| ogbg-molclintox | mf | rocauc | 1 | 0.9252 +/- 0.0000 | 0.8370 +/- 0.0000 | +| ogbg-molclintox | pna | rocauc | 1 | 0.9286 +/- 0.0000 | 0.8603 +/- 0.0000 | +| ogbg-molclintox | resgated | rocauc | 1 | 0.9244 +/- 0.0000 | 0.9184 +/- 0.0000 | +| ogbg-molclintox | sgc | rocauc | 1 | 0.9195 +/- 0.0000 | 0.8986 +/- 0.0000 | +| ogbg-molclintox | tag | rocauc | 1 | 0.9237 +/- 0.0000 | 0.7998 +/- 0.0000 | +| ogbg-molclintox | transformer | rocauc | 1 | 0.9271 +/- 0.0000 | 0.8764 +/- 0.0000 | +| ogbg-molesol | appnp | rmse | 1 | 1.6083 +/- 0.0000 | 1.5212 +/- 0.0000 | +| ogbg-molesol | arma | rmse | 1 | 1.0195 +/- 0.0000 | 1.0666 +/- 0.0000 | +| ogbg-molesol | cheb | rmse | 1 | 0.9650 +/- 0.0000 | 0.8722 +/- 0.0000 | +| ogbg-molesol | film | rmse | 1 | 1.0718 +/- 0.0000 | 1.2896 +/- 0.0000 | +| ogbg-molesol | gatv2 | rmse | 1 | 1.0368 +/- 0.0000 | 0.9878 +/- 0.0000 | +| ogbg-molesol | gcn | rmse | 1 | 1.0409 +/- 0.0000 | 1.1161 +/- 0.0000 | +| ogbg-molesol | gen | rmse | 1 | 1.0089 +/- 0.0000 | 0.8762 +/- 0.0000 | +| ogbg-molesol | gin | rmse | 1 | 1.0187 +/- 0.0000 | 0.9900 +/- 0.0000 | +| ogbg-molesol | gine | rmse | 1 | 1.0286 +/- 0.0000 | 1.0807 +/- 0.0000 | +| ogbg-molesol | graphconv | rmse | 1 | 0.9741 +/- 0.0000 | 0.9732 +/- 0.0000 | +| ogbg-molesol | graphsage | rmse | 1 | 0.9680 +/- 0.0000 | 1.0038 +/- 0.0000 | +| ogbg-molesol | mf | rmse | 1 | 1.1494 +/- 0.0000 | 1.0639 +/- 0.0000 | +| ogbg-molesol | pna | rmse | 1 | 0.9116 +/- 0.0000 | 0.9153 +/- 0.0000 | +| ogbg-molesol | resgated | rmse | 1 | 0.9492 +/- 0.0000 | 0.8908 +/- 0.0000 | +| ogbg-molesol | sgc | rmse | 1 | 1.0617 +/- 0.0000 | 0.9780 +/- 0.0000 | +| ogbg-molesol | tag | rmse | 1 | 0.9323 +/- 0.0000 | 0.9678 +/- 0.0000 | +| ogbg-molesol | transformer | rmse | 1 | 0.9398 +/- 0.0000 | 0.9492 +/- 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-molsider | appnp | rocauc | 1 | 0.5886 +/- 0.0000 | 0.6004 +/- 0.0000 | +| ogbg-molsider | arma | rocauc | 1 | 0.6273 +/- 0.0000 | 0.6159 +/- 0.0000 | +| ogbg-molsider | cheb | rocauc | 1 | 0.6237 +/- 0.0000 | 0.6033 +/- 0.0000 | +| ogbg-molsider | film | rocauc | 1 | 0.6024 +/- 0.0000 | 0.5898 +/- 0.0000 | +| ogbg-molsider | gatv2 | rocauc | 1 | 0.6071 +/- 0.0000 | 0.6013 +/- 0.0000 | +| ogbg-molsider | gcn | rocauc | 1 | 0.6293 +/- 0.0000 | 0.6086 +/- 0.0000 | +| ogbg-molsider | gen | rocauc | 1 | 0.6519 +/- 0.0000 | 0.5854 +/- 0.0000 | +| ogbg-molsider | gin | rocauc | 1 | 0.6225 +/- 0.0000 | 0.5748 +/- 0.0000 | +| ogbg-molsider | gine | rocauc | 1 | 0.6327 +/- 0.0000 | 0.5495 +/- 0.0000 | +| ogbg-molsider | graphconv | rocauc | 1 | 0.5921 +/- 0.0000 | 0.6151 +/- 0.0000 | +| ogbg-molsider | graphsage | rocauc | 1 | 0.6217 +/- 0.0000 | 0.5807 +/- 0.0000 | +| ogbg-molsider | mf | rocauc | 1 | 0.6202 +/- 0.0000 | 0.5861 +/- 0.0000 | +| ogbg-molsider | pna | rocauc | 1 | 0.6219 +/- 0.0000 | 0.5965 +/- 0.0000 | +| ogbg-molsider | resgated | rocauc | 1 | 0.6209 +/- 0.0000 | 0.5910 +/- 0.0000 | +| ogbg-molsider | sgc | rocauc | 1 | 0.6174 +/- 0.0000 | 0.6043 +/- 0.0000 | +| ogbg-molsider | tag | rocauc | 1 | 0.6439 +/- 0.0000 | 0.6143 +/- 0.0000 | +| ogbg-molsider | transformer | rocauc | 1 | 0.6160 +/- 0.0000 | 0.5980 +/- 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-molclintox | appnp | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9029 (0.0513) | 0.8898 (-0.0286) | | +| ogbg-molclintox | arma | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9135 (-0.0328) | 0.8863 (0.0185) | | +| ogbg-molclintox | cheb | fixed-rrog-T1-ns3 | rocauc | 1 | 0.8816 (-0.0112) | 0.8982 (-0.0170) | | +| ogbg-molclintox | film | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9454 (0.0406) | 0.8430 (0.0699) | | +| ogbg-molclintox | gatv2 | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9351 (-0.0164) | 0.8328 (-0.0164) | | +| ogbg-molclintox | gcn | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9097 (-0.0221) | 0.8792 (-0.0140) | | +| ogbg-molclintox | gen | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9399 (-0.0421) | 0.8194 (0.0066) | | +| ogbg-molclintox | gin | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9164 (-0.0383) | 0.8788 (0.0202) | | +| ogbg-molclintox | gine | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9225 (-0.0127) | 0.8840 (-0.0030) | | +| ogbg-molclintox | graphconv | fixed-rrog-T1-ns3 | rocauc | 1 | 0.8494 (-0.0424) | 0.8186 (-0.0316) | | +| ogbg-molclintox | graphsage | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9579 (0.0436) | 0.8664 (-0.0217) | | +| ogbg-molclintox | mf | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9147 (-0.0104) | 0.8047 (-0.0323) | | +| ogbg-molclintox | pna | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9064 (-0.0222) | 0.8735 (0.0132) | | +| ogbg-molclintox | resgated | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9055 (-0.0188) | 0.8979 (-0.0205) | | +| ogbg-molclintox | sgc | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9220 (0.0025) | 0.9054 (0.0068) | | +| ogbg-molclintox | tag | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9183 (-0.0054) | 0.8433 (0.0435) | | +| ogbg-molclintox | transformer | fixed-rrog-T1-ns3 | rocauc | 1 | 0.9322 (0.0051) | 0.8522 (-0.0242) | | +| ogbg-molesol | appnp | fixed-rrog-T1-ns3 | rmse | 1 | 1.4196 (0.1887) | 1.4929 (0.0284) | | +| ogbg-molesol | arma | fixed-rrog-T1-ns3 | rmse | 1 | 1.0034 (0.0160) | 1.1272 (-0.0606) | | +| ogbg-molesol | cheb | fixed-rrog-T1-ns3 | rmse | 1 | 0.9199 (0.0451) | 0.8841 (-0.0118) | | +| ogbg-molesol | film | fixed-rrog-T1-ns3 | rmse | 1 | 1.0196 (0.0521) | 1.0849 (0.2047) | | +| ogbg-molesol | gatv2 | fixed-rrog-T1-ns3 | rmse | 1 | 1.0018 (0.0350) | 0.9780 (0.0098) | | +| ogbg-molesol | gcn | fixed-rrog-T1-ns3 | rmse | 1 | 0.9591 (0.0818) | 0.9305 (0.1856) | | +| ogbg-molesol | gen | fixed-rrog-T1-ns3 | rmse | 1 | 1.0027 (0.0062) | 0.9206 (-0.0444) | | +| ogbg-molesol | gin | fixed-rrog-T1-ns3 | rmse | 1 | 0.9647 (0.0540) | 1.0798 (-0.0899) | | +| ogbg-molesol | gine | fixed-rrog-T1-ns3 | rmse | 1 | 1.0581 (-0.0295) | 1.0951 (-0.0144) | | +| ogbg-molesol | graphconv | fixed-rrog-T1-ns3 | rmse | 1 | 1.0048 (-0.0307) | 0.9968 (-0.0236) | | +| ogbg-molesol | graphsage | fixed-rrog-T1-ns3 | rmse | 1 | 0.9934 (-0.0254) | 1.0794 (-0.0757) | | +| ogbg-molesol | mf | fixed-rrog-T1-ns3 | rmse | 1 | 1.0553 (0.0942) | 1.0368 (0.0271) | | +| ogbg-molesol | pna | fixed-rrog-T1-ns3 | rmse | 1 | 0.9841 (-0.0725) | 0.9092 (0.0060) | | +| ogbg-molesol | resgated | fixed-rrog-T1-ns3 | rmse | 1 | 0.9873 (-0.0382) | 0.8825 (0.0083) | | +| ogbg-molesol | sgc | fixed-rrog-T1-ns3 | rmse | 1 | 1.0129 (0.0488) | 0.9373 (0.0407) | | +| ogbg-molesol | tag | fixed-rrog-T1-ns3 | rmse | 1 | 0.9036 (0.0288) | 0.9462 (0.0215) | | +| ogbg-molesol | transformer | fixed-rrog-T1-ns3 | rmse | 1 | 0.9841 (-0.0443) | 1.0004 (-0.0512) | | +| 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-T1-ns3 | rocauc | 1 | 0.8251 (0.0330) | 0.7725 (-0.0117) | | +| 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-T1-ns3 | rocauc | 1 | 0.7740 (0.0210) | 0.7590 (0.0276) | | +| 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-T1-ns3 | rocauc | 1 | 0.7923 (-0.0221) | 0.7227 (-0.0015) | | +| ogbg-molhiv | resgated | fixed-rrog-T3-ns3 | rocauc | 1 | 0.8174 (0.0030) | 0.7055 (-0.0187) | | +| ogbg-molhiv | sgc | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7659 (0.0181) | 0.7136 (0.0117) | | +| ogbg-molhiv | sgc | fixed-rrog-T3-ns3 | rocauc | 1 | 0.7482 (0.0003) | 0.7177 (0.0158) | | +| ogbg-molhiv | tag | fixed-rrog-T1-ns3 | rocauc | 1 | 0.7717 (0.0189) | 0.7181 (-0.0074) | | +| 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-molsider | appnp | fixed-rrog-T1-ns3 | rocauc | 1 | 0.5938 (0.0051) | 0.5905 (-0.0099) | | +| ogbg-molsider | arma | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6344 (0.0071) | 0.6141 (-0.0018) | | +| ogbg-molsider | cheb | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6263 (0.0026) | 0.6096 (0.0062) | | +| ogbg-molsider | film | fixed-rrog-T1-ns3 | rocauc | 1 | 0.5862 (-0.0162) | 0.5974 (0.0076) | | +| ogbg-molsider | gatv2 | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6462 (0.0391) | 0.6000 (-0.0013) | | +| ogbg-molsider | gcn | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6256 (-0.0037) | 0.6117 (0.0031) | | +| ogbg-molsider | gen | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6345 (-0.0175) | 0.6053 (0.0199) | | +| ogbg-molsider | gin | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6046 (-0.0179) | 0.6022 (0.0274) | | +| ogbg-molsider | gine | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6151 (-0.0176) | 0.6150 (0.0655) | | +| ogbg-molsider | graphconv | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6010 (0.0089) | 0.5963 (-0.0188) | | +| ogbg-molsider | graphsage | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6232 (0.0015) | 0.5861 (0.0053) | | +| ogbg-molsider | mf | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6190 (-0.0012) | 0.5983 (0.0122) | | +| ogbg-molsider | pna | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6058 (-0.0161) | 0.5721 (-0.0243) | | +| ogbg-molsider | resgated | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6205 (-0.0005) | 0.5960 (0.0050) | | +| ogbg-molsider | sgc | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6151 (-0.0022) | 0.6417 (0.0375) | | +| ogbg-molsider | tag | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6410 (-0.0028) | 0.6102 (-0.0041) | | +| ogbg-molsider | transformer | fixed-rrog-T1-ns3 | rocauc | 1 | 0.6315 (0.0156) | 0.6190 (0.0210) | | +| 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) | | |