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Diffstat (limited to 'logs/zinc_cycle56_0.log')
| -rw-r--r-- | logs/zinc_cycle56_0.log | 536 |
1 files changed, 536 insertions, 0 deletions
diff --git a/logs/zinc_cycle56_0.log b/logs/zinc_cycle56_0.log new file mode 100644 index 0000000..6be2a25 --- /dev/null +++ b/logs/zinc_cycle56_0.log @@ -0,0 +1,536 @@ +[run] zinc-cycle56 view=gin compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view gin --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +Downloading https://www.dropbox.com/s/feo9qle74kg48gy/molecules.zip?dl=1 +Extracting /orion/u/oscarwan/rrog-gnn-runner/data/zinc/molecules.zip +Downloading https://raw.githubusercontent.com/graphdeeplearning/benchmarking-gnns/master/data/molecules/train.index +Downloading https://raw.githubusercontent.com/graphdeeplearning/benchmarking-gnns/master/data/molecules/val.index +Downloading https://raw.githubusercontent.com/graphdeeplearning/benchmarking-gnns/master/data/molecules/test.index +Processing... +
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Processing test dataset: 100%|██████████| 1000/1000 [00:00<00:00, 9827.65it/s] +Done! +ep20 val_mae=[0.306, 0.365] +ep40 val_mae=[0.281, 0.388] +ep60 val_mae=[0.191, 0.283] +ep80 val_mae=[0.194, 0.262] +ep100 val_mae=[0.168, 0.282] +ep120 val_mae=[0.143, 0.202] +ep140 val_mae=[0.133, 0.184] +ep160 val_mae=[0.127, 0.178] +ep180 val_mae=[0.125, 0.174] +ep200 val_mae=[0.126, 0.172] +[rec_rrog_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.109, 0.164] oracle@K=[0.109, 0.164] @ep200 (84.1s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=gin compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view gin --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.336, 0.421] +ep40 val_mae=[0.186, 0.274] +ep60 val_mae=[0.289, 0.399] +ep80 val_mae=[0.139, 0.183] +ep100 val_mae=[0.128, 0.164] +ep120 val_mae=[0.113, 0.209] +ep140 val_mae=[0.097, 0.162] +ep160 val_mae=[0.092, 0.138] +ep180 val_mae=[0.089, 0.141] +ep200 val_mae=[0.089, 0.138] +[rec_rrog_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.088, 0.135] oracle@K=[0.088, 0.135] @ep200 (124.5s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=gine compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view gine --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.59, 0.486] +ep40 val_mae=[0.34, 0.422] +ep60 val_mae=[0.245, 0.322] +ep80 val_mae=[0.167, 0.224] +ep100 val_mae=[0.152, 0.262] +ep120 val_mae=[0.125, 0.226] +ep140 val_mae=[0.106, 0.161] +ep160 val_mae=[0.101, 0.157] +ep180 val_mae=[0.097, 0.143] +ep200 val_mae=[0.096, 0.143] +[rec_rrog_gine_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.091, 0.14] oracle@K=[0.091, 0.14] @ep200 (100.6s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_gine_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=gine compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view gine --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.295, 0.393] +ep40 val_mae=[0.3, 0.394] +ep60 val_mae=[0.34, 0.437] +ep80 val_mae=[0.151, 0.236] +ep100 val_mae=[0.103, 0.167] +ep120 val_mae=[0.082, 0.232] +ep140 val_mae=[0.074, 0.127] +ep160 val_mae=[0.063, 0.116] +ep180 val_mae=[0.059, 0.106] +ep200 val_mae=[0.058, 0.106] +[rec_rrog_gine_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.052, 0.099] oracle@K=[0.052, 0.099] @ep200 (159.6s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_gine_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=gcn compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view gcn --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.43, 0.543] +ep40 val_mae=[0.478, 0.477] +ep60 val_mae=[0.339, 0.373] +ep80 val_mae=[0.352, 0.393] +ep100 val_mae=[0.294, 0.341] +ep120 val_mae=[0.295, 0.326] +ep140 val_mae=[0.302, 0.318] +ep160 val_mae=[0.274, 0.316] +ep180 val_mae=[0.272, 0.312] +ep200 val_mae=[0.271, 0.311] +[rec_rrog_gcn_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.268, 0.318] oracle@K=[0.268, 0.318] @ep200 (86.5s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_gcn_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=gcn compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view gcn --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.459, 0.493] +ep40 val_mae=[0.402, 0.403] +ep60 val_mae=[0.275, 0.499] +ep80 val_mae=[0.244, 0.399] +ep100 val_mae=[0.229, 0.323] +ep120 val_mae=[0.262, 0.381] +ep140 val_mae=[0.187, 0.27] +ep160 val_mae=[0.181, 0.267] +ep180 val_mae=[0.179, 0.259] +ep200 val_mae=[0.18, 0.258] +[rec_rrog_gcn_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.179, 0.281] oracle@K=[0.179, 0.281] @ep200 (121.7s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_gcn_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=graphsage compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view graphsage --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.32, 0.417] +ep40 val_mae=[0.273, 0.35] +ep60 val_mae=[0.275, 0.333] +ep80 val_mae=[0.213, 0.307] +ep100 val_mae=[0.201, 0.268] +ep120 val_mae=[0.244, 0.263] +ep140 val_mae=[0.187, 0.251] +ep160 val_mae=[0.177, 0.251] +ep180 val_mae=[0.172, 0.243] +ep200 val_mae=[0.172, 0.242] +[rec_rrog_graphsage_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.17, 0.248] oracle@K=[0.17, 0.248] @ep200 (78.6s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_graphsage_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=graphsage compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view graphsage --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.277, 0.426] +ep40 val_mae=[0.199, 0.308] +ep60 val_mae=[0.166, 0.27] +ep80 val_mae=[0.159, 0.257] +ep100 val_mae=[0.12, 0.274] +ep120 val_mae=[0.129, 0.253] +ep140 val_mae=[0.123, 0.237] +ep160 val_mae=[0.116, 0.23] +ep180 val_mae=[0.111, 0.227] +ep200 val_mae=[0.111, 0.227] +[rec_rrog_graphsage_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.101, 0.239] oracle@K=[0.101, 0.239] @ep200 (110.1s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_graphsage_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=gatv2 compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view gatv2 --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.383, 0.495] +ep40 val_mae=[0.336, 0.369] +ep60 val_mae=[0.222, 0.312] +ep80 val_mae=[0.207, 0.305] +ep100 val_mae=[0.19, 0.288] +ep120 val_mae=[0.178, 0.265] +ep140 val_mae=[0.168, 0.263] +ep160 val_mae=[0.164, 0.25] +ep180 val_mae=[0.16, 0.248] +ep200 val_mae=[0.16, 0.249] +[rec_rrog_gatv2_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.151, 0.251] oracle@K=[0.151, 0.251] @ep180 (113.7s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_gatv2_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=gatv2 compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view gatv2 --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.364, 0.453] +ep40 val_mae=[0.224, 0.337] +ep60 val_mae=[0.16, 0.269] +ep80 val_mae=[0.138, 0.263] +ep100 val_mae=[0.121, 0.235] +ep120 val_mae=[0.108, 0.226] +ep140 val_mae=[0.107, 0.217] +ep160 val_mae=[0.105, 0.218] +ep180 val_mae=[0.102, 0.215] +ep200 val_mae=[0.102, 0.214] +[rec_rrog_gatv2_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.104, 0.208] oracle@K=[0.104, 0.208] @ep200 (160.3s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_gatv2_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=graphconv compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view graphconv --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.258, 0.331] +ep40 val_mae=[0.225, 0.289] +ep60 val_mae=[0.196, 0.251] +ep80 val_mae=[0.194, 0.273] +ep100 val_mae=[0.224, 0.238] +ep120 val_mae=[0.155, 0.217] +ep140 val_mae=[0.157, 0.211] +ep160 val_mae=[0.147, 0.21] +ep180 val_mae=[0.147, 0.204] +ep200 val_mae=[0.147, 0.204] +[rec_rrog_graphconv_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.145, 0.201] oracle@K=[0.145, 0.201] @ep180 (71.9s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_graphconv_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=graphconv compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view graphconv --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.252, 0.353] +ep40 val_mae=[0.146, 0.283] +ep60 val_mae=[0.118, 0.198] +ep80 val_mae=[0.104, 0.178] +ep100 val_mae=[0.098, 0.161] +ep120 val_mae=[0.09, 0.175] +ep140 val_mae=[0.084, 0.137] +ep160 val_mae=[0.078, 0.135] +ep180 val_mae=[0.078, 0.132] +ep200 val_mae=[0.078, 0.132] +[rec_rrog_graphconv_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.079, 0.127] oracle@K=[0.079, 0.127] @ep200 (119.4s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_graphconv_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=transformer compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view transformer --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.362, 0.478] +ep40 val_mae=[0.225, 0.329] +ep60 val_mae=[0.216, 0.443] +ep80 val_mae=[0.2, 0.362] +ep100 val_mae=[0.199, 0.252] +ep120 val_mae=[0.17, 0.242] +ep140 val_mae=[0.171, 0.244] +ep160 val_mae=[0.157, 0.232] +ep180 val_mae=[0.154, 0.231] +ep200 val_mae=[0.154, 0.23] +[rec_rrog_transformer_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.149, 0.227] oracle@K=[0.149, 0.227] @ep200 (129.3s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_transformer_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=transformer compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view transformer --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.312, 0.472] +ep40 val_mae=[0.262, 0.388] +ep60 val_mae=[0.155, 0.329] +ep80 val_mae=[0.125, 0.241] +ep100 val_mae=[0.117, 0.231] +ep120 val_mae=[0.109, 0.22] +ep140 val_mae=[0.102, 0.223] +ep160 val_mae=[0.104, 0.217] +ep180 val_mae=[0.099, 0.21] +ep200 val_mae=[0.1, 0.21] +[rec_rrog_transformer_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.104, 0.223] oracle@K=[0.104, 0.223] @ep180 (210.2s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_transformer_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=pna compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view pna --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep20 val_mae=[0.292, 0.492] +ep40 val_mae=[0.271, 0.743] +ep60 val_mae=[0.162, 0.354] +ep80 val_mae=[0.169, 0.276] +ep100 val_mae=[0.09, 0.3] +ep120 val_mae=[0.105, 0.183] +ep140 val_mae=[0.083, 0.139] +ep160 val_mae=[0.074, 0.103] +ep180 val_mae=[0.069, 0.087] +ep200 val_mae=[0.07, 0.088] +[rec_rrog_pna_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.062, 0.092] oracle@K=[0.062, 0.092] @ep180 (184.2s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_pna_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=pna compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view pna --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='min')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +/orion/u/oscarwan/rrog-gnn-runner/.venv/lib/python3.13/site-packages/torch_geometric/utils/_scatter.py:91: UserWarning: The usage of `scatter(reduce='max')` can be accelerated via the 'torch-scatter' package, but it was not found + warnings.warn( +ep20 val_mae=[0.203, 0.567] +ep40 val_mae=[0.263, 0.275] +ep60 val_mae=[0.085, 0.122] +ep80 val_mae=[0.195, 0.228] +ep100 val_mae=[0.078, 0.096] +ep120 val_mae=[0.077, 0.089] +ep140 val_mae=[0.058, 0.08] +ep160 val_mae=[0.054, 0.088] +ep180 val_mae=[0.051, 0.071] +ep200 val_mae=[0.05, 0.071] +[rec_rrog_pna_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.042, 0.064] oracle@K=[0.042, 0.064] @ep200 (212.1s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_pna_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=gen compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view gen --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.388, 0.51] +ep40 val_mae=[0.278, 0.378] +ep60 val_mae=[0.289, 0.319] +ep80 val_mae=[0.216, 0.303] +ep100 val_mae=[0.179, 0.295] +ep120 val_mae=[0.165, 0.271] +ep140 val_mae=[0.169, 0.256] +ep160 val_mae=[0.153, 0.249] +ep180 val_mae=[0.151, 0.247] +ep200 val_mae=[0.151, 0.245] +[rec_rrog_gen_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.14, 0.246] oracle@K=[0.14, 0.246] @ep200 (101.3s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_gen_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=gen compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view gen --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.333, 0.479] +ep40 val_mae=[0.256, 0.344] +ep60 val_mae=[0.198, 0.314] +ep80 val_mae=[0.181, 0.335] +ep100 val_mae=[0.149, 0.247] +ep120 val_mae=[0.147, 0.24] +ep140 val_mae=[0.137, 0.225] +ep160 val_mae=[0.14, 0.224] +ep180 val_mae=[0.136, 0.22] +ep200 val_mae=[0.135, 0.221] +[rec_rrog_gen_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.12, 0.22] oracle@K=[0.12, 0.22] @ep180 (150.1s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_gen_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=film compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view film --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.438, 0.56] +ep40 val_mae=[0.352, 0.514] +ep60 val_mae=[0.303, 0.449] +ep80 val_mae=[0.253, 0.416] +ep100 val_mae=[0.229, 0.347] +ep120 val_mae=[0.2, 0.336] +ep140 val_mae=[0.195, 0.328] +ep160 val_mae=[0.188, 0.315] +ep180 val_mae=[0.186, 0.31] +ep200 val_mae=[0.187, 0.304] +[rec_rrog_film_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.193, 0.307] oracle@K=[0.193, 0.307] @ep200 (102.7s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_film_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=film compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view film --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.504, 0.602] +ep40 val_mae=[0.475, 0.488] +ep60 val_mae=[0.42, 0.48] +ep80 val_mae=[0.396, 0.46] +ep100 val_mae=[0.347, 0.438] +ep120 val_mae=[0.309, 0.413] +ep140 val_mae=[0.308, 0.411] +ep160 val_mae=[0.292, 0.403] +ep180 val_mae=[0.288, 0.406] +ep200 val_mae=[0.288, 0.402] +[rec_rrog_film_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.259, 0.406] oracle@K=[0.259, 0.406] @ep200 (216.1s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_film_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=resgated compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view resgated --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.222, 0.327] +ep40 val_mae=[0.208, 0.298] +ep60 val_mae=[0.262, 0.232] +ep80 val_mae=[0.179, 0.219] +ep100 val_mae=[0.16, 0.207] +ep120 val_mae=[0.152, 0.207] +ep140 val_mae=[0.142, 0.192] +ep160 val_mae=[0.138, 0.184] +ep180 val_mae=[0.137, 0.184] +ep200 val_mae=[0.136, 0.182] +[rec_rrog_resgated_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.137, 0.18] oracle@K=[0.137, 0.18] @ep200 (102.6s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_resgated_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=resgated compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view resgated --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.201, 0.29] +ep40 val_mae=[0.137, 0.218] +ep60 val_mae=[0.148, 0.303] +ep80 val_mae=[0.102, 0.154] +ep100 val_mae=[0.082, 0.128] +ep120 val_mae=[0.075, 0.118] +ep140 val_mae=[0.074, 0.121] +ep160 val_mae=[0.074, 0.112] +ep180 val_mae=[0.072, 0.111] +ep200 val_mae=[0.073, 0.111] +[rec_rrog_resgated_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.069, 0.108] oracle@K=[0.069, 0.108] @ep180 (137.8s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_resgated_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=tag compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view tag --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.271, 0.411] +ep40 val_mae=[0.194, 0.294] +ep60 val_mae=[0.17, 0.262] +ep80 val_mae=[0.174, 0.222] +ep100 val_mae=[0.133, 0.221] +ep120 val_mae=[0.14, 0.213] +ep140 val_mae=[0.135, 0.194] +ep160 val_mae=[0.121, 0.184] +ep180 val_mae=[0.118, 0.173] +ep200 val_mae=[0.117, 0.172] +[rec_rrog_tag_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.112, 0.171] oracle@K=[0.112, 0.171] @ep200 (109.9s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_tag_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=tag compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view tag --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.237, 0.321] +ep40 val_mae=[0.147, 0.206] +ep60 val_mae=[0.11, 0.251] +ep80 val_mae=[0.077, 0.131] +ep100 val_mae=[0.071, 0.109] +ep120 val_mae=[0.063, 0.101] +ep140 val_mae=[0.057, 0.097] +ep160 val_mae=[0.053, 0.093] +ep180 val_mae=[0.051, 0.092] +ep200 val_mae=[0.051, 0.09] +[rec_rrog_tag_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.051, 0.087] oracle@K=[0.051, 0.087] @ep200 (147.1s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_tag_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=sgc compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view sgc --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.502, 0.782] +ep40 val_mae=[0.469, 0.476] +ep60 val_mae=[0.396, 0.416] +ep80 val_mae=[0.362, 0.383] +ep100 val_mae=[0.362, 0.408] +ep120 val_mae=[0.333, 0.386] +ep140 val_mae=[0.391, 0.359] +ep160 val_mae=[0.296, 0.337] +ep180 val_mae=[0.293, 0.34] +ep200 val_mae=[0.291, 0.337] +[rec_rrog_sgc_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.292, 0.352] oracle@K=[0.292, 0.352] @ep200 (91.8s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_sgc_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=sgc compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view sgc --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.46, 0.517] +ep40 val_mae=[0.412, 0.713] +ep60 val_mae=[0.405, 0.951] +ep80 val_mae=[0.262, 0.336] +ep100 val_mae=[0.251, 0.374] +ep120 val_mae=[0.241, 0.332] +ep140 val_mae=[0.227, 0.323] +ep160 val_mae=[0.205, 0.308] +ep180 val_mae=[0.199, 0.304] +ep200 val_mae=[0.198, 0.303] +[rec_rrog_sgc_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.191, 0.316] oracle@K=[0.191, 0.316] @ep200 (124.9s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_sgc_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=cheb compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view cheb --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.241, 0.363] +ep40 val_mae=[0.205, 0.365] +ep60 val_mae=[0.25, 0.316] +ep80 val_mae=[0.195, 0.273] +ep100 val_mae=[0.169, 0.277] +ep120 val_mae=[0.171, 0.256] +ep140 val_mae=[0.164, 0.251] +ep160 val_mae=[0.164, 0.241] +ep180 val_mae=[0.163, 0.242] +ep200 val_mae=[0.162, 0.242] +[rec_rrog_cheb_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.149, 0.24] oracle@K=[0.149, 0.24] @ep200 (112.8s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_cheb_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=cheb compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view cheb --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.202, 0.334] +ep40 val_mae=[0.134, 0.274] +ep60 val_mae=[0.106, 0.279] +ep80 val_mae=[0.105, 0.221] +ep100 val_mae=[0.105, 0.209] +ep120 val_mae=[0.104, 0.224] +ep140 val_mae=[0.089, 0.203] +ep160 val_mae=[0.092, 0.203] +ep180 val_mae=[0.091, 0.201] +ep200 val_mae=[0.09, 0.2] +[rec_rrog_cheb_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.087, 0.196] oracle@K=[0.087, 0.196] @ep200 (149.4s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_cheb_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=arma compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view arma --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.405, 0.35] +ep40 val_mae=[0.255, 0.355] +ep60 val_mae=[0.193, 0.272] +ep80 val_mae=[0.203, 0.265] +ep100 val_mae=[0.165, 0.236] +ep120 val_mae=[0.156, 0.228] +ep140 val_mae=[0.169, 0.214] +ep160 val_mae=[0.141, 0.218] +ep180 val_mae=[0.14, 0.208] +ep200 val_mae=[0.14, 0.206] +[rec_rrog_arma_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.139, 0.202] oracle@K=[0.139, 0.202] @ep200 (136.4s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_arma_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=arma compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view arma --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.288, 0.448] +ep40 val_mae=[0.143, 0.316] +ep60 val_mae=[0.16, 0.253] +ep80 val_mae=[0.113, 0.208] +ep100 val_mae=[0.101, 0.21] +ep120 val_mae=[0.114, 0.165] +ep140 val_mae=[0.097, 0.159] +ep160 val_mae=[0.095, 0.154] +ep180 val_mae=[0.094, 0.148] +ep200 val_mae=[0.094, 0.147] +[rec_rrog_arma_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.102, 0.136] oracle@K=[0.102, 0.136] @ep200 (213.2s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_arma_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=mf compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view mf --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.217, 0.291] +ep40 val_mae=[0.175, 0.237] +ep60 val_mae=[0.184, 0.219] +ep80 val_mae=[0.158, 0.226] +ep100 val_mae=[0.155, 0.201] +ep120 val_mae=[0.138, 0.183] +ep140 val_mae=[0.134, 0.176] +ep160 val_mae=[0.134, 0.176] +ep180 val_mae=[0.133, 0.172] +ep200 val_mae=[0.134, 0.171] +[rec_rrog_mf_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.131, 0.172] oracle@K=[0.131, 0.172] @ep180 (331.2s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_mf_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=mf compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view mf --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.223, 0.323] +ep40 val_mae=[0.125, 0.233] +ep60 val_mae=[0.12, 0.184] +ep80 val_mae=[0.093, 0.153] +ep100 val_mae=[0.081, 0.148] +ep120 val_mae=[0.084, 0.151] +ep140 val_mae=[0.083, 0.137] +ep160 val_mae=[0.077, 0.131] +ep180 val_mae=[0.078, 0.121] +ep200 val_mae=[0.078, 0.121] +[rec_rrog_mf_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.069, 0.122] oracle@K=[0.069, 0.122] @ep200 (327.5s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_mf_full_sig0.0_K1_none_T1_ns3_trace_s0.pt +[run] zinc-cycle56 view=appnp compute=classic T=0 ns=1 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 0 --n_sup 1 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view appnp --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.536, 0.617] +ep40 val_mae=[0.529, 0.566] +ep60 val_mae=[0.537, 0.552] +ep80 val_mae=[0.525, 0.511] +ep100 val_mae=[0.517, 0.5] +ep120 val_mae=[0.514, 0.492] +ep140 val_mae=[0.517, 0.487] +ep160 val_mae=[0.517, 0.488] +ep180 val_mae=[0.517, 0.489] +ep200 val_mae=[0.516, 0.49] +[rec_rrog_appnp_full_sig0.0_K1_none_T0_ns1_trace_s0] test_mae=[0.524, 0.494] oracle@K=[0.524, 0.494] @ep140 (149.8s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_appnp_full_sig0.0_K1_none_T0_ns1_trace_s0.pt +[run] zinc-cycle56 view=appnp compute=fixed-rrog T=1 ns=3 device=cuda:0 +python3 diag/train_rec.py --grad_mode full --T 1 --n_sup 3 --hidden 64 --bs 256 --epochs 200 --agg_layers 5 --compute_layers 2 --view appnp --sigma 0 --K 1 --select none --seed 0 --device cuda:0 +ep20 val_mae=[0.537, 0.599] +ep40 val_mae=[0.543, 0.543] +ep60 val_mae=[0.52, 0.529] +ep80 val_mae=[0.495, 0.504] +ep100 val_mae=[0.485, 0.489] +ep120 val_mae=[0.487, 0.486] +ep140 val_mae=[0.493, 0.483] +ep160 val_mae=[0.493, 0.482] +ep180 val_mae=[0.491, 0.482] +ep200 val_mae=[0.491, 0.483] +[rec_rrog_appnp_full_sig0.0_K1_none_T1_ns3_trace_s0] test_mae=[0.494, 0.49] oracle@K=[0.494, 0.49] @ep120 (175.6s) + wrote /orion/u/oscarwan/rrog-gnn-runner/runs/ckpt_rec_rrog_appnp_full_sig0.0_K1_none_T1_ns3_trace_s0.pt + +ZINC-cycle56 classic baseline +| task | backbone | n | val MAE-sum | test MAE-sum | +| --- | --- | --- | --- | --- | +| zinc-cycle56 | appnp | 1 | 1.0040 +/- 0.0000 | 1.0183 +/- 0.0000 | +| zinc-cycle56 | arma | 1 | 0.3456 +/- 0.0000 | 0.3406 +/- 0.0000 | +| zinc-cycle56 | cheb | 1 | 0.4038 +/- 0.0000 | 0.3887 +/- 0.0000 | +| zinc-cycle56 | film | 1 | 0.4906 +/- 0.0000 | 0.4998 +/- 0.0000 | +| zinc-cycle56 | gatv2 | 1 | 0.4084 +/- 0.0000 | 0.4012 +/- 0.0000 | +| zinc-cycle56 | gcn | 1 | 0.5821 +/- 0.0000 | 0.5854 +/- 0.0000 | +| zinc-cycle56 | gen | 1 | 0.3961 +/- 0.0000 | 0.3854 +/- 0.0000 | +| zinc-cycle56 | gin | 1 | 0.2981 +/- 0.0000 | 0.2725 +/- 0.0000 | +| zinc-cycle56 | gine | 1 | 0.2387 +/- 0.0000 | 0.2317 +/- 0.0000 | +| zinc-cycle56 | graphconv | 1 | 0.3507 +/- 0.0000 | 0.3462 +/- 0.0000 | +| zinc-cycle56 | graphsage | 1 | 0.4134 +/- 0.0000 | 0.4179 +/- 0.0000 | +| zinc-cycle56 | mf | 1 | 0.3051 +/- 0.0000 | 0.3031 +/- 0.0000 | +| zinc-cycle56 | pna | 1 | 0.1565 +/- 0.0000 | 0.1539 +/- 0.0000 | +| zinc-cycle56 | resgated | 1 | 0.3183 +/- 0.0000 | 0.3168 +/- 0.0000 | +| zinc-cycle56 | sgc | 1 | 0.6287 +/- 0.0000 | 0.6432 +/- 0.0000 | +| zinc-cycle56 | tag | 1 | 0.2889 +/- 0.0000 | 0.2831 +/- 0.0000 | +| zinc-cycle56 | transformer | 1 | 0.3837 +/- 0.0000 | 0.3760 +/- 0.0000 | + +ZINC-cycle56 delta vs matching classic +| task | backbone | compute | n | val score (improvement) | test score (improvement) | +| --- | --- | --- | --- | --- | --- | +| zinc-cycle56 | appnp | fixed-rrog-T1-ns3+trace | 1 | 0.9730 (0.0310) | 0.9845 (0.0338) | +| zinc-cycle56 | arma | fixed-rrog-T1-ns3+trace | 1 | 0.2414 (0.1042) | 0.2378 (0.1028) | +| zinc-cycle56 | cheb | fixed-rrog-T1-ns3+trace | 1 | 0.2896 (0.1143) | 0.2830 (0.1057) | +| zinc-cycle56 | film | fixed-rrog-T1-ns3+trace | 1 | 0.6898 (-0.1993) | 0.6643 (-0.1646) | +| zinc-cycle56 | gatv2 | fixed-rrog-T1-ns3+trace | 1 | 0.3155 (0.0929) | 0.3121 (0.0891) | +| zinc-cycle56 | gcn | fixed-rrog-T1-ns3+trace | 1 | 0.4380 (0.1441) | 0.4603 (0.1251) | +| zinc-cycle56 | gen | fixed-rrog-T1-ns3+trace | 1 | 0.3554 (0.0407) | 0.3405 (0.0450) | +| zinc-cycle56 | gin | fixed-rrog-T1-ns3+trace | 1 | 0.2269 (0.0711) | 0.2222 (0.0502) | +| zinc-cycle56 | gine | fixed-rrog-T1-ns3+trace | 1 | 0.1641 (0.0745) | 0.1509 (0.0808) | +| zinc-cycle56 | graphconv | fixed-rrog-T1-ns3+trace | 1 | 0.2091 (0.1416) | 0.2060 (0.1402) | +| zinc-cycle56 | graphsage | fixed-rrog-T1-ns3+trace | 1 | 0.3381 (0.0753) | 0.3407 (0.0772) | +| zinc-cycle56 | mf | fixed-rrog-T1-ns3+trace | 1 | 0.1987 (0.1065) | 0.1911 (0.1120) | +| zinc-cycle56 | pna | fixed-rrog-T1-ns3+trace | 1 | 0.1216 (0.0349) | 0.1056 (0.0483) | +| zinc-cycle56 | resgated | fixed-rrog-T1-ns3+trace | 1 | 0.1834 (0.1350) | 0.1765 (0.1403) | +| zinc-cycle56 | sgc | fixed-rrog-T1-ns3+trace | 1 | 0.5008 (0.1278) | 0.5066 (0.1366) | +| zinc-cycle56 | tag | fixed-rrog-T1-ns3+trace | 1 | 0.1410 (0.1479) | 0.1386 (0.1445) | +| zinc-cycle56 | transformer | fixed-rrog-T1-ns3+trace | 1 | 0.3092 (0.0744) | 0.3268 (0.0491) | |
