path: root/logs/ogbg-molfreesolv_0.log

[run] ogbg-molfreesolv view=gin compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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/freesolv.zip

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Processing...
Extracting /orion/u/oscarwan/rrog-gnn-runner/data/ogb/freesolv.zip
Loading necessary files...
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/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=4.92044 halt=0.00 train_steps=1.00
ep20 val_rmse=4.21001 halt=0.00 train_steps=1.00
ep30 val_rmse=5.88032 halt=0.00 train_steps=1.00
ep40 val_rmse=4.01899 halt=0.00 train_steps=1.00
ep50 val_rmse=4.83673 halt=0.00 train_steps=1.00
ep60 val_rmse=4.75203 halt=0.00 train_steps=1.00
ep70 val_rmse=4.81207 halt=0.00 train_steps=1.00
ep80 val_rmse=4.62906 halt=0.00 train_steps=1.00
ep90 val_rmse=4.50698 halt=0.00 train_steps=1.00
ep100 val_rmse=4.52164 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_gin_classic_T0_ns1_h128_e100_s0] best_ep=40 val={'rmse': np.float32(4.018989)} test={'rmse': np.float32(3.4898324)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_gin_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=gin compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.69277 halt=0.00 train_steps=3.00
ep20 val_rmse=4.87275 halt=0.00 train_steps=3.00
ep30 val_rmse=4.67094 halt=0.00 train_steps=3.00
ep40 val_rmse=4.24027 halt=0.00 train_steps=3.00
ep50 val_rmse=4.51482 halt=0.00 train_steps=3.00
ep60 val_rmse=4.30742 halt=0.00 train_steps=3.00
ep70 val_rmse=3.98909 halt=0.00 train_steps=3.00
ep80 val_rmse=3.97428 halt=0.00 train_steps=3.00
ep90 val_rmse=4.05014 halt=0.00 train_steps=3.00
ep100 val_rmse=4.03284 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_gin_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=80 val={'rmse': np.float32(3.974279)} test={'rmse': np.float32(3.4291606)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_gin_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=gine compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=4.86551 halt=0.00 train_steps=1.00
ep20 val_rmse=4.32178 halt=0.00 train_steps=1.00
ep30 val_rmse=3.57485 halt=0.00 train_steps=1.00
ep40 val_rmse=4.90044 halt=0.00 train_steps=1.00
ep50 val_rmse=3.29792 halt=0.00 train_steps=1.00
ep60 val_rmse=3.68413 halt=0.00 train_steps=1.00
ep70 val_rmse=3.29607 halt=0.00 train_steps=1.00
ep80 val_rmse=3.49131 halt=0.00 train_steps=1.00
ep90 val_rmse=3.40593 halt=0.00 train_steps=1.00
ep100 val_rmse=3.33543 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_gine_classic_T0_ns1_h128_e100_s0] best_ep=70 val={'rmse': np.float32(3.2960742)} test={'rmse': np.float32(3.1442)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_gine_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=gine compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.02814 halt=0.00 train_steps=3.00
ep20 val_rmse=4.68627 halt=0.00 train_steps=3.00
ep30 val_rmse=5.03131 halt=0.00 train_steps=3.00
ep40 val_rmse=4.77823 halt=0.00 train_steps=3.00
ep50 val_rmse=4.73792 halt=0.00 train_steps=3.00
ep60 val_rmse=4.50008 halt=0.00 train_steps=3.00
ep70 val_rmse=4.52713 halt=0.00 train_steps=3.00
ep80 val_rmse=4.49676 halt=0.00 train_steps=3.00
ep90 val_rmse=4.45230 halt=0.00 train_steps=3.00
ep100 val_rmse=4.44683 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_gine_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=100 val={'rmse': np.float32(4.446826)} test={'rmse': np.float32(3.7405443)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_gine_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=gcn compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=4.71523 halt=0.00 train_steps=1.00
ep20 val_rmse=4.07630 halt=0.00 train_steps=1.00
ep30 val_rmse=3.90654 halt=0.00 train_steps=1.00
ep40 val_rmse=3.85416 halt=0.00 train_steps=1.00
ep50 val_rmse=3.90803 halt=0.00 train_steps=1.00
ep60 val_rmse=3.77325 halt=0.00 train_steps=1.00
ep70 val_rmse=3.76295 halt=0.00 train_steps=1.00
ep80 val_rmse=3.72133 halt=0.00 train_steps=1.00
ep90 val_rmse=3.71725 halt=0.00 train_steps=1.00
ep100 val_rmse=3.71896 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_gcn_classic_T0_ns1_h128_e100_s0] best_ep=90 val={'rmse': np.float32(3.717249)} test={'rmse': np.float32(2.4850736)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_gcn_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=gcn compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=4.78492 halt=0.00 train_steps=3.00
ep20 val_rmse=4.13954 halt=0.00 train_steps=3.00
ep30 val_rmse=4.05433 halt=0.00 train_steps=3.00
ep40 val_rmse=3.93636 halt=0.00 train_steps=3.00
ep50 val_rmse=3.93483 halt=0.00 train_steps=3.00
ep60 val_rmse=3.64456 halt=0.00 train_steps=3.00
ep70 val_rmse=3.58876 halt=0.00 train_steps=3.00
ep80 val_rmse=3.59718 halt=0.00 train_steps=3.00
ep90 val_rmse=3.62452 halt=0.00 train_steps=3.00
ep100 val_rmse=3.62109 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_gcn_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=70 val={'rmse': np.float32(3.5887632)} test={'rmse': np.float32(2.4443517)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_gcn_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=graphsage compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=4.72648 halt=0.00 train_steps=1.00
ep20 val_rmse=3.88867 halt=0.00 train_steps=1.00
ep30 val_rmse=3.71380 halt=0.00 train_steps=1.00
ep40 val_rmse=3.60818 halt=0.00 train_steps=1.00
ep50 val_rmse=3.51239 halt=0.00 train_steps=1.00
ep60 val_rmse=3.62984 halt=0.00 train_steps=1.00
ep70 val_rmse=3.52360 halt=0.00 train_steps=1.00
ep80 val_rmse=3.50222 halt=0.00 train_steps=1.00
ep90 val_rmse=3.54229 halt=0.00 train_steps=1.00
ep100 val_rmse=3.54700 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_graphsage_classic_T0_ns1_h128_e100_s0] best_ep=80 val={'rmse': np.float32(3.5022244)} test={'rmse': np.float32(2.2976508)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_graphsage_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=graphsage compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=4.71051 halt=0.00 train_steps=3.00
ep20 val_rmse=3.91339 halt=0.00 train_steps=3.00
ep30 val_rmse=3.73800 halt=0.00 train_steps=3.00
ep40 val_rmse=3.80182 halt=0.00 train_steps=3.00
ep50 val_rmse=3.99368 halt=0.00 train_steps=3.00
ep60 val_rmse=3.94183 halt=0.00 train_steps=3.00
ep70 val_rmse=3.87635 halt=0.00 train_steps=3.00
ep80 val_rmse=3.87881 halt=0.00 train_steps=3.00
ep90 val_rmse=3.84911 halt=0.00 train_steps=3.00
ep100 val_rmse=3.87383 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_graphsage_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=30 val={'rmse': np.float32(3.7380002)} test={'rmse': np.float32(2.1930819)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_graphsage_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=gatv2 compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.95246 halt=0.00 train_steps=1.00
ep20 val_rmse=4.44878 halt=0.00 train_steps=1.00
ep30 val_rmse=4.50800 halt=0.00 train_steps=1.00
ep40 val_rmse=4.24659 halt=0.00 train_steps=1.00
ep50 val_rmse=4.22831 halt=0.00 train_steps=1.00
ep60 val_rmse=4.35569 halt=0.00 train_steps=1.00
ep70 val_rmse=4.24215 halt=0.00 train_steps=1.00
ep80 val_rmse=4.26319 halt=0.00 train_steps=1.00
ep90 val_rmse=4.20864 halt=0.00 train_steps=1.00
ep100 val_rmse=4.21115 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_gatv2_classic_T0_ns1_h128_e100_s0] best_ep=90 val={'rmse': np.float32(4.208639)} test={'rmse': np.float32(2.7368205)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_gatv2_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=gatv2 compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.94490 halt=0.00 train_steps=3.00
ep20 val_rmse=4.65428 halt=0.00 train_steps=3.00
ep30 val_rmse=4.29749 halt=0.00 train_steps=3.00
ep40 val_rmse=4.12340 halt=0.00 train_steps=3.00
ep50 val_rmse=4.25488 halt=0.00 train_steps=3.00
ep60 val_rmse=4.06765 halt=0.00 train_steps=3.00
ep70 val_rmse=4.09304 halt=0.00 train_steps=3.00
ep80 val_rmse=4.01331 halt=0.00 train_steps=3.00
ep90 val_rmse=4.00158 halt=0.00 train_steps=3.00
ep100 val_rmse=3.99838 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_gatv2_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=100 val={'rmse': np.float32(3.998377)} test={'rmse': np.float32(2.5965567)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_gatv2_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=graphconv compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=3.07331 halt=0.00 train_steps=1.00
ep20 val_rmse=2.53140 halt=0.00 train_steps=1.00
ep30 val_rmse=2.55559 halt=0.00 train_steps=1.00
ep40 val_rmse=2.62623 halt=0.00 train_steps=1.00
ep50 val_rmse=3.25355 halt=0.00 train_steps=1.00
ep60 val_rmse=2.74169 halt=0.00 train_steps=1.00
ep70 val_rmse=2.84224 halt=0.00 train_steps=1.00
ep80 val_rmse=2.78214 halt=0.00 train_steps=1.00
ep90 val_rmse=2.72548 halt=0.00 train_steps=1.00
ep100 val_rmse=2.73173 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_graphconv_classic_T0_ns1_h128_e100_s0] best_ep=20 val={'rmse': np.float32(2.5313969)} test={'rmse': np.float32(2.795284)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_graphconv_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=graphconv compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=3.21212 halt=0.00 train_steps=3.00
ep20 val_rmse=2.99255 halt=0.00 train_steps=3.00
ep30 val_rmse=3.08147 halt=0.00 train_steps=3.00
ep40 val_rmse=2.91062 halt=0.00 train_steps=3.00
ep50 val_rmse=3.21417 halt=0.00 train_steps=3.00
ep60 val_rmse=3.16880 halt=0.00 train_steps=3.00
ep70 val_rmse=3.02580 halt=0.00 train_steps=3.00
ep80 val_rmse=2.93491 halt=0.00 train_steps=3.00
ep90 val_rmse=2.99295 halt=0.00 train_steps=3.00
ep100 val_rmse=3.01130 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_graphconv_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=40 val={'rmse': np.float32(2.9106228)} test={'rmse': np.float32(3.1428812)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_graphconv_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=transformer compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.42232 halt=0.00 train_steps=1.00
ep20 val_rmse=4.43692 halt=0.00 train_steps=1.00
ep30 val_rmse=4.38100 halt=0.00 train_steps=1.00
ep40 val_rmse=4.49382 halt=0.00 train_steps=1.00
ep50 val_rmse=4.12729 halt=0.00 train_steps=1.00
ep60 val_rmse=4.16616 halt=0.00 train_steps=1.00
ep70 val_rmse=4.09424 halt=0.00 train_steps=1.00
ep80 val_rmse=4.18276 halt=0.00 train_steps=1.00
ep90 val_rmse=4.16477 halt=0.00 train_steps=1.00
ep100 val_rmse=4.14398 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_transformer_classic_T0_ns1_h128_e100_s0] best_ep=70 val={'rmse': np.float32(4.0942407)} test={'rmse': np.float32(2.3205414)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_transformer_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=transformer compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.63800 halt=0.00 train_steps=3.00
ep20 val_rmse=4.57586 halt=0.00 train_steps=3.00
ep30 val_rmse=4.90990 halt=0.00 train_steps=3.00
ep40 val_rmse=4.67940 halt=0.00 train_steps=3.00
ep50 val_rmse=4.52739 halt=0.00 train_steps=3.00
ep60 val_rmse=4.41796 halt=0.00 train_steps=3.00
ep70 val_rmse=4.51618 halt=0.00 train_steps=3.00
ep80 val_rmse=4.42805 halt=0.00 train_steps=3.00
ep90 val_rmse=4.42820 halt=0.00 train_steps=3.00
ep100 val_rmse=4.42252 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_transformer_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=60 val={'rmse': np.float32(4.4179597)} test={'rmse': np.float32(2.4325464)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_transformer_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=pna compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=7.08726 halt=0.00 train_steps=1.00
ep20 val_rmse=2.42038 halt=0.00 train_steps=1.00
ep30 val_rmse=2.47916 halt=0.00 train_steps=1.00
ep40 val_rmse=2.36253 halt=0.00 train_steps=1.00
ep50 val_rmse=2.72878 halt=0.00 train_steps=1.00
ep60 val_rmse=2.68118 halt=0.00 train_steps=1.00
ep70 val_rmse=2.76569 halt=0.00 train_steps=1.00
ep80 val_rmse=2.72183 halt=0.00 train_steps=1.00
ep90 val_rmse=2.67237 halt=0.00 train_steps=1.00
ep100 val_rmse=2.63575 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_pna_classic_T0_ns1_h128_e100_s0] best_ep=40 val={'rmse': np.float32(2.3625338)} test={'rmse': np.float32(2.2610388)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_pna_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=pna compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=6.07708 halt=0.00 train_steps=3.00
ep20 val_rmse=3.50565 halt=0.00 train_steps=3.00
ep30 val_rmse=3.68059 halt=0.00 train_steps=3.00
ep40 val_rmse=3.33337 halt=0.00 train_steps=3.00
ep50 val_rmse=3.86831 halt=0.00 train_steps=3.00
ep60 val_rmse=3.85257 halt=0.00 train_steps=3.00
ep70 val_rmse=3.68717 halt=0.00 train_steps=3.00
ep80 val_rmse=3.93787 halt=0.00 train_steps=3.00
ep90 val_rmse=3.86548 halt=0.00 train_steps=3.00
ep100 val_rmse=3.84458 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_pna_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=40 val={'rmse': np.float32(3.3333704)} test={'rmse': np.float32(2.4279492)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_pna_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=gen compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.69543 halt=0.00 train_steps=1.00
ep20 val_rmse=4.55089 halt=0.00 train_steps=1.00
ep30 val_rmse=4.35563 halt=0.00 train_steps=1.00
ep40 val_rmse=3.99981 halt=0.00 train_steps=1.00
ep50 val_rmse=4.18017 halt=0.00 train_steps=1.00
ep60 val_rmse=4.07753 halt=0.00 train_steps=1.00
ep70 val_rmse=4.06395 halt=0.00 train_steps=1.00
ep80 val_rmse=4.04242 halt=0.00 train_steps=1.00
ep90 val_rmse=4.02520 halt=0.00 train_steps=1.00
ep100 val_rmse=4.02873 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_gen_classic_T0_ns1_h128_e100_s0] best_ep=40 val={'rmse': np.float32(3.9998085)} test={'rmse': np.float32(2.5587628)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_gen_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=gen compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=6.14156 halt=0.00 train_steps=3.00
ep20 val_rmse=5.10186 halt=0.00 train_steps=3.00
ep30 val_rmse=4.80566 halt=0.00 train_steps=3.00
ep40 val_rmse=4.79767 halt=0.00 train_steps=3.00
ep50 val_rmse=4.56064 halt=0.00 train_steps=3.00
ep60 val_rmse=4.45480 halt=0.00 train_steps=3.00
ep70 val_rmse=4.35459 halt=0.00 train_steps=3.00
ep80 val_rmse=4.30087 halt=0.00 train_steps=3.00
ep90 val_rmse=4.30667 halt=0.00 train_steps=3.00
ep100 val_rmse=4.30497 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_gen_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=80 val={'rmse': np.float32(4.3008733)} test={'rmse': np.float32(2.906334)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_gen_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=film compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.06705 halt=0.00 train_steps=1.00
ep20 val_rmse=3.57658 halt=0.00 train_steps=1.00
ep30 val_rmse=3.15460 halt=0.00 train_steps=1.00
ep40 val_rmse=3.44054 halt=0.00 train_steps=1.00
ep50 val_rmse=3.20349 halt=0.00 train_steps=1.00
ep60 val_rmse=3.20162 halt=0.00 train_steps=1.00
ep70 val_rmse=3.27482 halt=0.00 train_steps=1.00
ep80 val_rmse=3.32754 halt=0.00 train_steps=1.00
ep90 val_rmse=3.41237 halt=0.00 train_steps=1.00
ep100 val_rmse=3.39052 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_film_classic_T0_ns1_h128_e100_s0] best_ep=30 val={'rmse': np.float32(3.1545956)} test={'rmse': np.float32(2.9581118)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_film_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=film compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.46774 halt=0.00 train_steps=3.00
ep20 val_rmse=3.29521 halt=0.00 train_steps=3.00
ep30 val_rmse=3.57690 halt=0.00 train_steps=3.00
ep40 val_rmse=3.82412 halt=0.00 train_steps=3.00
ep50 val_rmse=3.59615 halt=0.00 train_steps=3.00
ep60 val_rmse=3.63985 halt=0.00 train_steps=3.00
ep70 val_rmse=3.70173 halt=0.00 train_steps=3.00
ep80 val_rmse=3.75424 halt=0.00 train_steps=3.00
ep90 val_rmse=3.67384 halt=0.00 train_steps=3.00
ep100 val_rmse=3.68652 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_film_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=20 val={'rmse': np.float32(3.29521)} test={'rmse': np.float32(3.3041592)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_film_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=resgated compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=3.78635 halt=0.00 train_steps=1.00
ep20 val_rmse=2.73636 halt=0.00 train_steps=1.00
ep30 val_rmse=2.50124 halt=0.00 train_steps=1.00
ep40 val_rmse=2.88505 halt=0.00 train_steps=1.00
ep50 val_rmse=2.47723 halt=0.00 train_steps=1.00
ep60 val_rmse=2.71000 halt=0.00 train_steps=1.00
ep70 val_rmse=2.55505 halt=0.00 train_steps=1.00
ep80 val_rmse=2.65575 halt=0.00 train_steps=1.00
ep90 val_rmse=2.60532 halt=0.00 train_steps=1.00
ep100 val_rmse=2.59153 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_resgated_classic_T0_ns1_h128_e100_s0] best_ep=50 val={'rmse': np.float32(2.4772303)} test={'rmse': np.float32(2.0041325)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_resgated_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=resgated compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=3.82155 halt=0.00 train_steps=3.00
ep20 val_rmse=3.63399 halt=0.00 train_steps=3.00
ep30 val_rmse=3.24781 halt=0.00 train_steps=3.00
ep40 val_rmse=3.12599 halt=0.00 train_steps=3.00
ep50 val_rmse=3.31301 halt=0.00 train_steps=3.00
ep60 val_rmse=3.19715 halt=0.00 train_steps=3.00
ep70 val_rmse=3.09199 halt=0.00 train_steps=3.00
ep80 val_rmse=3.22759 halt=0.00 train_steps=3.00
ep90 val_rmse=3.18645 halt=0.00 train_steps=3.00
ep100 val_rmse=3.21453 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_resgated_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=70 val={'rmse': np.float32(3.0919929)} test={'rmse': np.float32(2.0244017)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_resgated_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=tag compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=3.85084 halt=0.00 train_steps=1.00
ep20 val_rmse=2.68736 halt=0.00 train_steps=1.00
ep30 val_rmse=2.99814 halt=0.00 train_steps=1.00
ep40 val_rmse=2.75192 halt=0.00 train_steps=1.00
ep50 val_rmse=3.09092 halt=0.00 train_steps=1.00
ep60 val_rmse=2.86459 halt=0.00 train_steps=1.00
ep70 val_rmse=2.91348 halt=0.00 train_steps=1.00
ep80 val_rmse=2.90389 halt=0.00 train_steps=1.00
ep90 val_rmse=2.91836 halt=0.00 train_steps=1.00
ep100 val_rmse=2.87933 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_tag_classic_T0_ns1_h128_e100_s0] best_ep=20 val={'rmse': np.float32(2.687361)} test={'rmse': np.float32(2.3825674)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_tag_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=tag compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=4.28550 halt=0.00 train_steps=3.00
ep20 val_rmse=3.20135 halt=0.00 train_steps=3.00
ep30 val_rmse=2.91026 halt=0.00 train_steps=3.00
ep40 val_rmse=2.91577 halt=0.00 train_steps=3.00
ep50 val_rmse=3.09084 halt=0.00 train_steps=3.00
ep60 val_rmse=2.92237 halt=0.00 train_steps=3.00
ep70 val_rmse=2.73592 halt=0.00 train_steps=3.00
ep80 val_rmse=2.80961 halt=0.00 train_steps=3.00
ep90 val_rmse=2.85082 halt=0.00 train_steps=3.00
ep100 val_rmse=2.81498 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_tag_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=70 val={'rmse': np.float32(2.73592)} test={'rmse': np.float32(2.0588315)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_tag_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=sgc compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=4.97420 halt=0.00 train_steps=1.00
ep20 val_rmse=4.20020 halt=0.00 train_steps=1.00
ep30 val_rmse=4.29133 halt=0.00 train_steps=1.00
ep40 val_rmse=4.60694 halt=0.00 train_steps=1.00
ep50 val_rmse=3.91468 halt=0.00 train_steps=1.00
ep60 val_rmse=4.04141 halt=0.00 train_steps=1.00
ep70 val_rmse=4.17447 halt=0.00 train_steps=1.00
ep80 val_rmse=3.99554 halt=0.00 train_steps=1.00
ep90 val_rmse=3.97791 halt=0.00 train_steps=1.00
ep100 val_rmse=3.97451 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_sgc_classic_T0_ns1_h128_e100_s0] best_ep=50 val={'rmse': np.float32(3.9146762)} test={'rmse': np.float32(2.4146173)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_sgc_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=sgc compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.24142 halt=0.00 train_steps=3.00
ep20 val_rmse=4.17618 halt=0.00 train_steps=3.00
ep30 val_rmse=4.51520 halt=0.00 train_steps=3.00
ep40 val_rmse=4.31196 halt=0.00 train_steps=3.00
ep50 val_rmse=3.92612 halt=0.00 train_steps=3.00
ep60 val_rmse=4.11906 halt=0.00 train_steps=3.00
ep70 val_rmse=4.22515 halt=0.00 train_steps=3.00
ep80 val_rmse=4.09939 halt=0.00 train_steps=3.00
ep90 val_rmse=4.09924 halt=0.00 train_steps=3.00
ep100 val_rmse=4.07970 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_sgc_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=50 val={'rmse': np.float32(3.92612)} test={'rmse': np.float32(2.4887)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_sgc_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=cheb compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=3.18941 halt=0.00 train_steps=1.00
ep20 val_rmse=3.06171 halt=0.00 train_steps=1.00
ep30 val_rmse=3.24982 halt=0.00 train_steps=1.00
ep40 val_rmse=2.97628 halt=0.00 train_steps=1.00
ep50 val_rmse=2.94807 halt=0.00 train_steps=1.00
ep60 val_rmse=3.08814 halt=0.00 train_steps=1.00
ep70 val_rmse=3.12051 halt=0.00 train_steps=1.00
ep80 val_rmse=3.12037 halt=0.00 train_steps=1.00
ep90 val_rmse=3.09842 halt=0.00 train_steps=1.00
ep100 val_rmse=3.09739 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_cheb_classic_T0_ns1_h128_e100_s0] best_ep=50 val={'rmse': np.float32(2.9480722)} test={'rmse': np.float32(2.2430642)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_cheb_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=cheb compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=3.33920 halt=0.00 train_steps=3.00
ep20 val_rmse=3.46261 halt=0.00 train_steps=3.00
ep30 val_rmse=3.31249 halt=0.00 train_steps=3.00
ep40 val_rmse=3.05654 halt=0.00 train_steps=3.00
ep50 val_rmse=3.01424 halt=0.00 train_steps=3.00
ep60 val_rmse=3.15586 halt=0.00 train_steps=3.00
ep70 val_rmse=3.12835 halt=0.00 train_steps=3.00
ep80 val_rmse=3.13340 halt=0.00 train_steps=3.00
ep90 val_rmse=3.15037 halt=0.00 train_steps=3.00
ep100 val_rmse=3.13037 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_cheb_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=50 val={'rmse': np.float32(3.0142417)} test={'rmse': np.float32(2.2398787)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_cheb_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=arma compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=6.27576 halt=0.00 train_steps=1.00
ep20 val_rmse=6.02140 halt=0.00 train_steps=1.00
ep30 val_rmse=4.90560 halt=0.00 train_steps=1.00
ep40 val_rmse=4.39309 halt=0.00 train_steps=1.00
ep50 val_rmse=4.27866 halt=0.00 train_steps=1.00
ep60 val_rmse=4.26618 halt=0.00 train_steps=1.00
ep70 val_rmse=4.60082 halt=0.00 train_steps=1.00
ep80 val_rmse=4.52637 halt=0.00 train_steps=1.00
ep90 val_rmse=4.54133 halt=0.00 train_steps=1.00
ep100 val_rmse=4.52805 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_arma_classic_T0_ns1_h128_e100_s0] best_ep=60 val={'rmse': np.float32(4.2661796)} test={'rmse': np.float32(2.9769132)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_arma_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=arma compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.06825 halt=0.00 train_steps=3.00
ep20 val_rmse=5.41479 halt=0.00 train_steps=3.00
ep30 val_rmse=6.53946 halt=0.00 train_steps=3.00
ep40 val_rmse=5.65785 halt=0.00 train_steps=3.00
ep50 val_rmse=5.77324 halt=0.00 train_steps=3.00
ep60 val_rmse=5.91626 halt=0.00 train_steps=3.00
ep70 val_rmse=5.61429 halt=0.00 train_steps=3.00
ep80 val_rmse=5.67131 halt=0.00 train_steps=3.00
ep90 val_rmse=5.66869 halt=0.00 train_steps=3.00
ep100 val_rmse=5.67086 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_arma_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=10 val={'rmse': np.float32(5.068254)} test={'rmse': np.float32(3.6822548)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_arma_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=mf compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=3.43838 halt=0.00 train_steps=1.00
ep20 val_rmse=2.85473 halt=0.00 train_steps=1.00
ep30 val_rmse=2.73737 halt=0.00 train_steps=1.00
ep40 val_rmse=2.77326 halt=0.00 train_steps=1.00
ep50 val_rmse=2.86892 halt=0.00 train_steps=1.00
ep60 val_rmse=2.84167 halt=0.00 train_steps=1.00
ep70 val_rmse=2.98379 halt=0.00 train_steps=1.00
ep80 val_rmse=2.91592 halt=0.00 train_steps=1.00
ep90 val_rmse=2.85642 halt=0.00 train_steps=1.00
ep100 val_rmse=2.90593 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_mf_classic_T0_ns1_h128_e100_s0] best_ep=30 val={'rmse': np.float32(2.7373676)} test={'rmse': np.float32(2.8884995)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_mf_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=mf compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=3.35105 halt=0.00 train_steps=3.00
ep20 val_rmse=2.80208 halt=0.00 train_steps=3.00
ep30 val_rmse=2.63276 halt=0.00 train_steps=3.00
ep40 val_rmse=2.50604 halt=0.00 train_steps=3.00
ep50 val_rmse=2.86816 halt=0.00 train_steps=3.00
ep60 val_rmse=2.64704 halt=0.00 train_steps=3.00
ep70 val_rmse=2.82985 halt=0.00 train_steps=3.00
ep80 val_rmse=2.78860 halt=0.00 train_steps=3.00
ep90 val_rmse=2.79351 halt=0.00 train_steps=3.00
ep100 val_rmse=2.79727 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_mf_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=40 val={'rmse': np.float32(2.5060387)} test={'rmse': np.float32(3.1891541)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_mf_fixed-rrog_T1_ns3_h128_e100_s0.json
[run] ogbg-molfreesolv view=appnp compute=classic T=0 ns=1 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=6.04619 halt=0.00 train_steps=1.00
ep20 val_rmse=10.89709 halt=0.00 train_steps=1.00
ep30 val_rmse=10.14273 halt=0.00 train_steps=1.00
ep40 val_rmse=10.99318 halt=0.00 train_steps=1.00
ep50 val_rmse=9.67413 halt=0.00 train_steps=1.00
ep60 val_rmse=9.13696 halt=0.00 train_steps=1.00
ep70 val_rmse=9.46892 halt=0.00 train_steps=1.00
ep80 val_rmse=9.52322 halt=0.00 train_steps=1.00
ep90 val_rmse=9.60440 halt=0.00 train_steps=1.00
ep100 val_rmse=9.61254 halt=0.00 train_steps=1.00
[ogbg-molfreesolv_appnp_classic_T0_ns1_h128_e100_s0] best_ep=10 val={'rmse': np.float32(6.0461874)} test={'rmse': np.float32(4.647762)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_appnp_classic_T0_ns1_h128_e100_s0.json
[run] ogbg-molfreesolv view=appnp compute=fixed-rrog T=1 ns=3 device=cuda:1
python3 rrog/train_ogb_graphprop.py --dataset ogbg-molfreesolv --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=5.55929 halt=0.00 train_steps=3.00
ep20 val_rmse=9.63447 halt=0.00 train_steps=3.00
ep30 val_rmse=7.79098 halt=0.00 train_steps=3.00
ep40 val_rmse=8.98404 halt=0.00 train_steps=3.00
ep50 val_rmse=6.08084 halt=0.00 train_steps=3.00
ep60 val_rmse=9.37069 halt=0.00 train_steps=3.00
ep70 val_rmse=7.20140 halt=0.00 train_steps=3.00
ep80 val_rmse=8.13046 halt=0.00 train_steps=3.00
ep90 val_rmse=7.07030 halt=0.00 train_steps=3.00
ep100 val_rmse=6.67070 halt=0.00 train_steps=3.00
[ogbg-molfreesolv_appnp_fixed-rrog_T1_ns3_h128_e100_s0] best_ep=10 val={'rmse': np.float32(5.5592947)} test={'rmse': np.float32(3.6549187)} adaptive=None steps=None
  wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ogbg-molfreesolv_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-molfreesolv | appnp | rmse | 1 | 6.0462 +/- 0.0000 | 4.6478 +/- 0.0000 |
| ogbg-molfreesolv | arma | rmse | 1 | 4.2662 +/- 0.0000 | 2.9769 +/- 0.0000 |
| ogbg-molfreesolv | cheb | rmse | 1 | 2.9481 +/- 0.0000 | 2.2431 +/- 0.0000 |
| ogbg-molfreesolv | film | rmse | 1 | 3.1546 +/- 0.0000 | 2.9581 +/- 0.0000 |
| ogbg-molfreesolv | gatv2 | rmse | 1 | 4.2086 +/- 0.0000 | 2.7368 +/- 0.0000 |
| ogbg-molfreesolv | gcn | rmse | 1 | 3.7172 +/- 0.0000 | 2.4851 +/- 0.0000 |
| ogbg-molfreesolv | gen | rmse | 1 | 3.9998 +/- 0.0000 | 2.5588 +/- 0.0000 |
| ogbg-molfreesolv | gin | rmse | 1 | 4.0190 +/- 0.0000 | 3.4898 +/- 0.0000 |
| ogbg-molfreesolv | gine | rmse | 1 | 3.2961 +/- 0.0000 | 3.1442 +/- 0.0000 |
| ogbg-molfreesolv | graphconv | rmse | 1 | 2.5314 +/- 0.0000 | 2.7953 +/- 0.0000 |
| ogbg-molfreesolv | graphsage | rmse | 1 | 3.5022 +/- 0.0000 | 2.2977 +/- 0.0000 |
| ogbg-molfreesolv | mf | rmse | 1 | 2.7374 +/- 0.0000 | 2.8885 +/- 0.0000 |
| ogbg-molfreesolv | pna | rmse | 1 | 2.3625 +/- 0.0000 | 2.2610 +/- 0.0000 |
| ogbg-molfreesolv | resgated | rmse | 1 | 2.4772 +/- 0.0000 | 2.0041 +/- 0.0000 |
| ogbg-molfreesolv | sgc | rmse | 1 | 3.9147 +/- 0.0000 | 2.4146 +/- 0.0000 |
| ogbg-molfreesolv | tag | rmse | 1 | 2.6874 +/- 0.0000 | 2.3826 +/- 0.0000 |
| ogbg-molfreesolv | transformer | rmse | 1 | 4.0942 +/- 0.0000 | 2.3205 +/- 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-molfreesolv | appnp | fixed-rrog-T1-ns3 | rmse | 1 | 5.5593 (0.4869) | 3.6549 (0.9928) |  |
| ogbg-molfreesolv | arma | fixed-rrog-T1-ns3 | rmse | 1 | 5.0683 (-0.8021) | 3.6823 (-0.7053) |  |
| ogbg-molfreesolv | cheb | fixed-rrog-T1-ns3 | rmse | 1 | 3.0142 (-0.0662) | 2.2399 (0.0032) |  |
| ogbg-molfreesolv | film | fixed-rrog-T1-ns3 | rmse | 1 | 3.2952 (-0.1406) | 3.3042 (-0.3460) |  |
| ogbg-molfreesolv | gatv2 | fixed-rrog-T1-ns3 | rmse | 1 | 3.9984 (0.2103) | 2.5966 (0.1403) |  |
| ogbg-molfreesolv | gcn | fixed-rrog-T1-ns3 | rmse | 1 | 3.5888 (0.1285) | 2.4444 (0.0407) |  |
| ogbg-molfreesolv | gen | fixed-rrog-T1-ns3 | rmse | 1 | 4.3009 (-0.3011) | 2.9063 (-0.3476) |  |
| ogbg-molfreesolv | gin | fixed-rrog-T1-ns3 | rmse | 1 | 3.9743 (0.0447) | 3.4292 (0.0607) |  |
| ogbg-molfreesolv | gine | fixed-rrog-T1-ns3 | rmse | 1 | 4.4468 (-1.1508) | 3.7405 (-0.5963) |  |
| ogbg-molfreesolv | graphconv | fixed-rrog-T1-ns3 | rmse | 1 | 2.9106 (-0.3792) | 3.1429 (-0.3476) |  |
| ogbg-molfreesolv | graphsage | fixed-rrog-T1-ns3 | rmse | 1 | 3.7380 (-0.2358) | 2.1931 (0.1046) |  |
| ogbg-molfreesolv | mf | fixed-rrog-T1-ns3 | rmse | 1 | 2.5060 (0.2313) | 3.1892 (-0.3007) |  |
| ogbg-molfreesolv | pna | fixed-rrog-T1-ns3 | rmse | 1 | 3.3334 (-0.9708) | 2.4279 (-0.1669) |  |
| ogbg-molfreesolv | resgated | fixed-rrog-T1-ns3 | rmse | 1 | 3.0920 (-0.6148) | 2.0244 (-0.0203) |  |
| ogbg-molfreesolv | sgc | fixed-rrog-T1-ns3 | rmse | 1 | 3.9261 (-0.0114) | 2.4887 (-0.0741) |  |
| ogbg-molfreesolv | tag | fixed-rrog-T1-ns3 | rmse | 1 | 2.7359 (-0.0486) | 2.0588 (0.3237) |  |
| ogbg-molfreesolv | transformer | fixed-rrog-T1-ns3 | rmse | 1 | 4.4180 (-0.3237) | 2.4325 (-0.1120) |  |
| 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) |  |