ICML 2024

Towards Graph Foundation Models: Learning Generalities Across Graphs via Task-Trees

Zehong Wang, Zheyuan Zhang, Tianyi Ma, Nitesh V. Chawla, Chuxu Zhang, Yanfang Ye

Main figure for Towards Graph Foundation Models: Learning Generalities Across Graphs via Task-Trees

Abstract

Foundation models are pretrained on large-scale corpora to learn generalizable patterns across domains and tasks -- such as contours, textures, and edges in images, or tokens and sentences in text. In contrast, discovering such generalities in graph-structured data, especially across heterogeneous graph tasks, remains an open challenge. To address this, we propose a novel approach to cross-task generalization in graphs via task-trees, which serve as unified learning instances aligning node-, edge-, and graph-level tasks. We theoretically analyze the stability, transferability, and generalization properties of task-trees, showing that pretraining a graph neural network (GNN) on diverse task-trees with a reconstruction objective induces transferable knowledge. This enables efficient adaptation to downstream tasks with minimal fine-tuning. To validate our framework, we introduce Graph Generality Identifier on Task-Trees (GIT), a graph foundation model that demonstrates strong performance on over 30 graphs across five domains via fine-tuning, in-context learning, and zero-shot generalization. Code and data are available at https://github.com/Zehong-Wang/GIT.

Proposed method: LLMs

Benchmark Results

Tested on 7 datasets 14 baseline values reported too low Non-standard metric on 1 dataset

Tables show presented results in global context (best 3 papers + GCN + MLP).

Classic

#ModelAccuracy ↑Paper
1
GraphTARIF
0.9703 ±0.0019
2
GAT
actual #2 vs paper #499 497 places worse
0.9669 ±0.0014
best reported
actual #2 vs paper #499 497 places worse
paper 0.8670 ±0.0007
3
GAT+T
0.9660 ±0.0007
7
SAGE
0.9643 ±0.0027
8
GCN
actual #8 vs paper #500 492 places worse
0.9632 ±0.0008
best reported
actual #8 vs paper #500 492 places worse
paper 0.8639 ±0.0011
164
GraphMAE
actual #164 vs paper #522 358 places worse
0.9341 ±0.0010
best reported
actual #164 vs paper #522 358 places worse
paper 0.8326 ±0.0006
paper 0.8326 ±0.0006 Δ at pub 0.1015
172
BGRL
actual #172 vs paper #561 389 places worse
0.9337 ±0.0021
best reported
actual #172 vs paper #561 389 places worse
paper 0.6164 ±0.0051
paper 0.6164 ±0.0051 Δ at pub 0.3173
390
MLP
0.9128 ±0.0063
504
LLMs
0.8566 ±0.0006
This paper
513
OFA
actual #513 vs paper #523 10 places worse
0.8446
best reported
actual #513 vs paper #523 10 places worse
paper 0.8321 ±0.0025
paper 0.8321 ±0.0025 Δ today 0.0125
#ModelAccuracy ↑Paper
1
GraphTARIF
0.9461 ±0.0017
2
GCN
actual #2 vs paper #187 185 places worse
0.9412 ±0.0008
best reported
actual #2 vs paper #187 185 places worse
paper 0.8841 ±0.0006
3
GAT
actual #3 vs paper #156 153 places worse
0.9398 ±0.0022
best reported
actual #3 vs paper #156 153 places worse
paper 0.8900 ±0.0004
8
SAGE
0.9351 ±0.0006
79
BGRL
actual #79 vs paper #488 409 places worse
0.9034 ±0.0019
best reported
actual #79 vs paper #488 409 places worse
paper 0.5090 ±0.0082
paper 0.5090 ±0.0082 Δ at pub 0.3944 Δ today 0.3944
100
GraphMAE
actual #100 vs paper #337 237 places worse
0.9002 ±0.0024
best reported
actual #100 vs paper #337 237 places worse
paper 0.8431 ±0.0006
paper 0.8431 ±0.0006 Δ at pub 0.0557 Δ today 0.0571
208
GIT - S
0.8805 ±0.0018
This paper
217
GIT - G
0.8781 ±0.0010
This paper
294
OFA
0.8578 ±0.0013
This paper
320
MLP
0.8463

OGB

#ModelAccuracy ↑Paper
1
Jacobi
0.8968
2
GPR
0.8953
3
LEMP4HG
0.8939
4
SAGE
0.8933
6
GCN
actual #6 vs paper #18 12 places worse
0.8691 ±0.0005
actual #6 vs paper #18 12 places worse
paper 0.8691 ±0.0005
9
GAT
actual #9 vs paper #17 8 places worse
0.8722 ±0.0005
actual #9 vs paper #17 8 places worse
paper 0.8722 ±0.0005
10
LLMs
0.8820 ±0.0005
This paper
30
GraphMAE
actual #30 vs paper #30
0.8630 ±0.0007
actual #30 vs paper #30
paper 0.8630 ±0.0007
paper 0.8630 ±0.0007 Δ at pub 0.1474
32
OFA
0.8623 ±0.0007
This paper
265
All in One
0.7525
This paper
269
AnyGraph
0.7501
This paper
278
GraphPrompt
0.7480
This paper
281
OpenGraph
0.7464
This paper
300
BGRL
actual #300 vs paper #320 20 places worse
0.7397 ±0.0005
best reported
actual #300 vs paper #320 20 places worse
paper 0.7171 ±0.0023
paper 0.7171 ±0.0023 Δ at pub 0.0226
351
MLP
0.6605 ±0.0020

MoleculeNet

#ModelROC-AUC ↑Paper
1
HIMP
0.8740 ±0.0050
2
GINE w/ VN
0.8720 ±0.0030
3
NaiveGINe+ K=3 w/ VN
0.8700 ±0.0040
14
GCN
0.8400 ±0.0040
24
GIN
actual #24 vs paper #287 263 places worse
0.8290 ±0.0069
best reported
actual #24 vs paper #287 263 places worse
paper 0.7226 ±0.0024
paper 0.7226 ±0.0024 Δ at pub 0.1064
28
OFA
actual #28 vs paper #282 254 places worse
0.8250
best reported
actual #28 vs paper #282 254 places worse
paper 0.7300 ±0.0067
paper 0.7300 ±0.0067 Δ at pub 0.0950
202
GraphMAE
actual #202 vs paper #260 58 places worse
0.7550 ±0.0060
best reported
actual #202 vs paper #260 58 places worse
paper 0.7413 ±0.0041
paper 0.7413 ±0.0041 Δ at pub 0.0137 Δ today 0.0137
238
BGRL
actual #238 vs paper #283 45 places worse
0.7483 ±0.0074
best reported
actual #238 vs paper #283 45 places worse
paper 0.7297 ±0.0054
paper 0.7297 ±0.0054 Δ at pub 0.0186
321
GIT - S
0.6516 ±0.0027
This paper
337
GIT - G
0.5853 ±0.0036
This paper

BACE

Global leaderboard →

Default metric is ROC-AUC. The paper reports 5 values on ROC-AUC and 1 value on AUC (graph classification) .

#ModelROC-AUC ↑ defaultAUC (graph classification) ↑Paper
1
ProtoMol
0.9140 ± 0.0030
—
2
MMSG
0.9080 ± 0.0050
—
3
MemGNN
0.9070 ± 0.0000
—
AUC (graph classification) —
64
GCN
0.8540 ± 0.0110
—
105
GraphMAE
0.8310 ±0.0090
best reported
—
AUC (graph classification) —
paper 0.6656 ±0.0473
paper 0.6656 ±0.0473 Δ at pub 0.1654 Δ today 0.1654
194
GIT - G
0.7928 ± 0.0271
—
AUC (graph classification) —
This paper
220
OFA
0.7788 ±0.0108
—
AUC (graph classification) —
paper 0.7788 ±0.0108

Improvement within reported uncertainty; not highlighted.

paper 0.7788 ±0.0108 Δ at pub 0.0056
246
BGRL
0.7560 ±0.0220
best reported
—
AUC (graph classification) —
paper 0.7375 ±0.0369

Difference within reported uncertainty; not counted as underperformance.

paper 0.7375 ±0.0369 Δ at pub 0.0185
43
GIN
—
0.7555 ± 0.0291
AUC (graph classification) 0.7555 ± 0.0291
This paper
302
GIT - S
0.6176 ± 0.0092
—
AUC (graph classification) —
This paper
#ModelROC-AUC ↑Paper
1
GeomGCL
0.7630
2
LiGhT DeepGPT
0.7570 ±0.0110
3
CoMPT
0.7550
14
GCN
0.7350 ±0.0020
32
GIN
actual #32 vs paper #165 133 places worse
0.7095 ±0.0027
best reported
actual #32 vs paper #165 133 places worse
paper 0.6292 ±0.4200

Difference within reported uncertainty; not counted as underperformance.

paper 0.6292 ±0.4200 Δ at pub 0.0803
54
OFA
actual #54 vs paper #140 86 places worse
0.6839
best reported
actual #54 vs paper #140 86 places worse
paper 0.6349 ±0.6100

Difference within reported uncertainty; not counted as underperformance.

paper 0.6349 ±0.6100 Δ at pub 0.0490
128
GraphMAE
actual #128 vs paper #177 49 places worse
0.6410 ±0.0030
best reported
actual #128 vs paper #177 49 places worse
paper 0.6252 ±0.1400

Difference within reported uncertainty; not counted as underperformance.

paper 0.6252 ±0.1400 Δ at pub 0.0158 Δ today 0.0158
155
BGRL
actual #155 vs paper #177 22 places worse
0.6320 ±0.0076
best reported
actual #155 vs paper #177 22 places worse
paper 0.6252 ±0.1000

Difference within reported uncertainty; not counted as underperformance.

paper 0.6252 ±0.1000 Δ at pub 0.0068
163
GIT - G
0.6300
This paper
207
GIT - S
0.5830
This paper

Knowledge Graphs

WN18RR

Global leaderboard →
Non-default metric. This paper reports Accuracy; the dataset default is MRR. Values below use Accuracy only.

Sorted by Accuracy. Highlighted rows are from other papers.

#ModelAccuracy ↑Paper
1
OFA-llama2-13b
0.9814 ±0.0025
2
OFA-llama2-7b
0.9808 ±0.0016
3
OFA-e5
0.9784 ±0.0035
6
GIT - S
0.9515 ±0.0007
This paper
9
GIT - G
0.9416 ±0.0011
This paper
11
GraphMAE
0.9387 ±0.0035
This paper
13
OFA
0.9310 ±0.0031
This paper
18
GCN
actual #18 vs paper #18
0.8677 ±0.0030
actual #18 vs paper #18
paper 0.8677 ±0.0030
paper 0.8677 ±0.0030 Δ at pub 0.1937
26
GraphSAGE
0.8298 ±0.0022
SOTA performance (not significantly different from the best) Proposed method (this paper) Baseline / comparison (this paper) Global context (other papers) Best at pub — reported result worse than the best known when published (best reported in green) Best at pub — reported value improved over the best known when published Improved at pub — later paper surpassed this result Best today — OK at publication; today's leaderboard best is elsewhere