blob: 22f4f299223cb890fbed08ee03dc2dcb2a1bd3c7 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
|
Host: oriong13.stanford.edu
Job ID: 15967778
Workdir: /orion/u/oscarwan/rrog-gnn-runner
CUDA_VISIBLE_DEVICES=0,1
SKIP_SETUP=1
ZINC_DEVICE=cuda:0
OGB_DEVICE=cuda:1
ZINC_EPOCHS=200
OGB_EPOCHS=100
OGB_TASK=ogbg-molhiv
SEED=0
Sun Jun 21 17:12:56 2026
+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 580.82.07 Driver Version: 580.82.07 CUDA Version: 13.0 |
+-----------------------------------------+------------------------+----------------------+
| GPU Name Persistence-M | Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap | Memory-Usage | GPU-Util Compute M. |
| | | MIG M. |
|=========================================+========================+======================|
| 0 NVIDIA RTX A6000 On | 00000000:01:00.0 Off | Off |
| 30% 37C P8 18W / 250W | 1MiB / 49140MiB | 0% Default |
| | | N/A |
+-----------------------------------------+------------------------+----------------------+
| 1 NVIDIA RTX A6000 On | 00000000:E1:00.0 Off | Off |
| 30% 36C P8 21W / 250W | 1MiB / 49140MiB | 0% Default |
| | | N/A |
+-----------------------------------------+------------------------+----------------------+
+-----------------------------------------------------------------------------------------+
| Processes: |
| GPU GI CI PID Type Process name GPU Memory |
| ID ID Usage |
|=========================================================================================|
| No running processes found |
+-----------------------------------------------------------------------------------------+
[launch] ZINC-cycle56 on cuda:0
[launch] ogbg-molhiv on cuda:1
[pids] zinc=2935253 ogb=2935254
[done] collecting summaries
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) |
Classic baseline: task x backbone
| task | backbone | metric | n | val | test |
| --- | --- | --- | --- | --- | --- |
| 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 |
Delta vs matching classic
| task | backbone | compute | metric | n | val score (delta) | test score (delta) | steps |
| --- | --- | --- | --- | --- | --- | --- | --- |
| ogbg-molhiv | appnp | fixed-rrog | rocauc | 1 | 0.7203 (-0.0471) | 0.6825 (-0.0175) | |
| ogbg-molhiv | arma | fixed-rrog | rocauc | 1 | 0.7926 (0.0054) | 0.7318 (0.0021) | |
| ogbg-molhiv | cheb | fixed-rrog | rocauc | 1 | 0.7735 (-0.0096) | 0.7426 (0.0144) | |
| ogbg-molhiv | film | fixed-rrog | rocauc | 1 | 0.7633 (-0.0288) | 0.7728 (-0.0114) | |
| ogbg-molhiv | gatv2 | fixed-rrog | rocauc | 1 | 0.7835 (0.0001) | 0.7466 (-0.0096) | |
| ogbg-molhiv | gcn | fixed-rrog | rocauc | 1 | 0.7455 (-0.0300) | 0.7483 (0.0285) | |
| ogbg-molhiv | gen | fixed-rrog | rocauc | 1 | 0.8128 (0.0598) | 0.7631 (0.0318) | |
| ogbg-molhiv | gin | fixed-rrog | rocauc | 1 | 0.7524 (-0.0644) | 0.7324 (-0.0400) | |
| ogbg-molhiv | gine | fixed-rrog | rocauc | 1 | 0.7575 (-0.0368) | 0.7401 (-0.0044) | |
| ogbg-molhiv | graphconv | fixed-rrog | rocauc | 1 | 0.7713 (0.0006) | 0.6979 (-0.0129) | |
| ogbg-molhiv | graphsage | fixed-rrog | rocauc | 1 | 0.7587 (-0.0382) | 0.7641 (0.0016) | |
| ogbg-molhiv | mf | fixed-rrog | rocauc | 1 | 0.7931 (0.0085) | 0.7217 (0.0143) | |
| ogbg-molhiv | pna | fixed-rrog | rocauc | 1 | 0.7890 (0.0111) | 0.7630 (-0.0018) | |
| ogbg-molhiv | resgated | fixed-rrog | rocauc | 1 | 0.8174 (0.0030) | 0.7055 (-0.0187) | |
| ogbg-molhiv | sgc | fixed-rrog | rocauc | 1 | 0.7482 (0.0003) | 0.7177 (0.0158) | |
| ogbg-molhiv | tag | fixed-rrog | rocauc | 1 | 0.7804 (0.0276) | 0.7352 (0.0096) | |
| ogbg-molhiv | transformer | fixed-rrog | rocauc | 1 | 0.8088 (0.0471) | 0.7413 (-0.0134) | |
|
