VecFormer: Towards Efficient and Generalizable Graph Transformer with Graph Token Attention
Authors: Jingbo Zhou, Jun Xia, Siyuan Li, Yunfan Liu, Wenjun Wang, Yufei Huang, Changxi Chi, Mutian Hong, Zhuoli Ouyang, Shu Wang, Zhongqi Wang, Xingyu Wu, Chang Yu, Stan Z. Li
Organizations: Zhejiang University Hangzhou, Zhejiang, China · Westlake University Hangzhou, Zhejiang, China · Hong Kong University of Science and Technology (Guangzhou) Guangzhou, Guangdong, China · Tongji University Shanghai, China · ShanghaiTech University Shanghai, China · Southern University of Science and Technology Shenzhen, Guangdong, China · Jilin University Changchun, Jilin, China
Graph Transformer has demonstrated impressive capabilities in the field of graph representation learning. However, existing approaches face two critical challenges: (1) most models suffer from exponentially increasing computational complexity, making it difficult to scale to large graphs; (2) attention mechanisms based on node-level operations limit the flexibility of the model and result in poor generalization performance in out-of-distribution (OOD) scenarios. To address these issues, we propose VecFormer (the Vector Quantized Graph Transformer), an efficient and highly generalizable model for node classification, particularly under OOD settings. VecFormer adopts a two-stage training paradigm. In the first stage, two codebooks are used to reconstruct the node features and the graph structure, aiming to learn the rich semantic Graph Codes. In the second stage, attention mechanisms are performed at the Graph Token level based on the transformed cross codebook, reducing computational complexity while enhancing the model's generalization capability. Extensive experiments on datasets of various sizes demonstrate that VecFormer outperforms the existing Graph Transformer in both performance and speed.
Figures & tables
Figure 1. Standard deviation of attention weights and performance evaluation of Node Level Attention and Graph Token Attention in OOD setting.
Figure 2. Illustration of the VecFormer’s architecture and the training process.
Notation
Meaning
G
Attribute Graph
N
Number of nodes
A
Adjacency matrix
T
Temperature parameter
X∈Rn×d
Feature matrix
H∈Rn×d′
GNN’s output matrix
Table 1. Basic notation and their meanings.
Category
Model
Pubmed
CoraFull
Computer
Photo
CS
Physics
GCN
87.36 ± 0.35
67.44 ± 0.64
91.08 ± 0.62
94.44 ± 0.57
93.40 ± 0.24
96.53 ± 0.14
GNN
GAT
86.12 ± 0.44
66.74 ± 0.75
91.31 ± 0.45
94.46 ± 0.69
93.70 ± 0.29
96.47 ± 0.19
SAGE
87.83 ± 0.34
68.59 ± 0.80
90.29 ± 0.68
94.03 ± 0.69
93.04 ± 0.26
96.29 ± 0.17
GOAT
89.15 ± 0.39
53.30 ± 3.89
88.95 ± 1.00
92.11 ± 0.95
89.96 ± 0.63
96.27 ± 0.30
GraphGPS
87.72 ± 0.30
59.11 ± 2.22
87.62 ± 0.68
94.18 ± 0.64
95.42 ± 0.28
97.05 ± 0.18
NodeFormer
81.87 ± 2.24
60.14 ± 2.97
85.69 ± 1.25
93.82 ± 0.97
95.07 ± 0.39
96.80 ± 0.63
Table 2. Node classification performance (%) of VecFormer and three types of GNNs. The best results are in bold, and the second-best results are underlined.
Model
Cora
Citeseer
Twitch
OOD
ID
OOD
ID
OOD1
OOD2
OOD3
ID
ERM
91.10 ± 2.26
95.57 ± 0.40
82.60 ± 0.51
89.02 ± 0.32
65.67 ± 0.02
52.00 ± 0.10
61.85 ± 0.05
75.75 ± 0.15
IRM
91.63 ± 1.27
95.72 ± 0.31
82.73 ± 0.37
89.11 ± 0.36
67.27 ± 0.19
52.85 ± 0.15
62.40 ± 0.24
75.30 ± 0.09
Coral
91.82 ± 1.30
95.74 ± 0.39
82.44 ± 0.58
89.05 ± 0.37
67.12 ± 0.03
52.61 ± 0.01
63.41 ± 0.01
75.20 ± 0.01
DANN
92.40 ± 2.05
95.66 ± 0.28
82.49 ± 0.67
89.02 ± 0.31
66.59 ± 0.38
52.88 ± 0.12
62.47 ± 0.32
75.82 ± 0.27
GroupDRO
90.54 ± 0.94
95.38 ± 0.23
82.64 ± 0.61
89.13 ± 0.27
67.41 ± 0.04
52.99 ± 0.08
62.29 ± 0.03
75.74 ± 0.02
Table 3. Results of classification accuracy (%) on OOD datasets. The best results are in bold, and the second-best results are underlined. ΔOODM and ΔGT represent the performance improvement of VecFormer compared to the best-performing OOD method and Graph Transformer on each dataset, respectively.
Model
Ogbn-proteins
Amazon2m
Pokec
# nodes
132,534
2,449,029
1,632,803
# edges
39,561,252
61,859,140
30,622,564
MLP
72.04 ± 0.48
63.46 ± 0.10
60.15 ± 0.03
GCN
72.51 ± 0.35
83.90 ± 0.10
62.31 ± 1.13
SGC
70.31 ± 0.23
81.21 ± 0.12
52.03 ± 0.84
GCN-NSampler
73.51 ± 1.31
83.84 ± 0.42
63.75 ± 0.77
Table 4. Performance comparison (%) of different methods on large datasets. The best results are in bold, and the second-best results are underlined.
Figure 3. Experimental results(%) for node classification task on heterophily graph datasets Chameleon and Squirrel.
Figure 4. The training time per epoch and GPU memory usage of three linear-complexity graph transformers on graphs with varying numbers of nodes.
Appendix figures & tables6 assets
Supplementary material from the paper’s appendix.
Appendix
Dataset
Feature Codebook Size
Structure Codebook Size
Nf
Ns
Pubmed
256
256
64
64
CoraFull
256
256
64
64
Computer
256
256
64
64
Photo
256
256
64
64
CS
256
256
64
64
Physics
256
256
64
64
Appendix
Table 5. Hyper-parameter settings of our proposed method.
Dataset
# Nodes
# Edges
# Feature Dims
# Classes
Pubmed
19,717
44,324
500
3
CoraFull
19,793
126,842
8,710
70
Computer
13,752
245,861
767
10
Photo
7,650
119,081
745
8
CS
18,333
81,894
6,805
15
Physics
34,493
247,962
8,415
5
Appendix
Table 6. The statistical information of eight datasets.
Figure 5. Reconstruction losses of different types and the total loss under varying numbers of Graph Codes .
Model
k=5
k=10
k=20
GCN
0.1286±0.1462
0.0085±0.0420
0.0031±0.0148
VecFormer (GCN backbone)
0.1490±0.2251
0.0699±0.1566
0.1000±0.1989
Δ DES vs. GCN
+0.0204(+15.9%)
+0.0614(+722.4%)
+0.0969(+3125.8%)
GAT
0.0316±0.0197
0.0244±0.0148
0.0445±0.0358
VecFormer (GAT backbone)
0.1322±0.2226
0.1298±0.2045
0.1445±0.1829
Δ DES vs. GAT
+0.1006(+318.4%)
+0.1054(+432.8%)
+0.1000(+224.7%)
Appendix
Table 7. DES (mean ± std) on the VCC test set under different k -NN graph densities. We additionally report the mean improvement of VecFormer over its corresponding backbone: Δ DES (absolute gain in mean DES) with relative improvement in parentheses.
Figure 6. VecFormer’s performance(%) under varying numbers of Graph Tokens .
Figure 7. t -SNE visualization of attention weights on OOD datasets.
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