[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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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) |