IJCAI 2024

Where to Mask: Structure-Guided Masking for Graph Masked Autoencoders

Chuang Liu, Yuyao Wang, Yibing Zhan, Xueqi Ma, Dapeng Tao, Jia Wu, Wenbin Hu

Main figure for Where to Mask: Structure-Guided Masking for Graph Masked Autoencoders

Abstract

Graph masked autoencoders (GMAE) have emerged as a significant advancement in self-supervised pre-training for graph-structured data. Previous GMAE models primarily utilize a straightforward random masking strategy for nodes or edges during training. However, this strategy fails to consider the varying significance of different nodes within the graph structure. In this paper, we investigate the potential of leveraging the graph's structural composition as a fundamental and unique prior in the masked pre-training process. To this end, we introduce a novel structure-guided masking strategy (i.e., StructMAE), designed to refine the existing GMAE models. StructMAE involves two steps: 1) Structure-based Scoring: Each node is evaluated and assigned a score reflecting its structural significance. Two distinct types of scoring manners are proposed: predefined and learnable scoring. 2) Structure-guided Masking: With the obtained assessment scores, we develop an easy-to-hard masking strategy that gradually increases the structural awareness of the self-supervised reconstruction task. Specifically, the strategy begins with random masking and progresses to masking structure-informative nodes based on the assessment scores. This design gradually and effectively guides the model in learning graph structural information. Furthermore, extensive experiments consistently demonstrate that our StructMAE method outperforms existing state-of-the-art GMAE models in both unsupervised and transfer learning tasks. Codes are available at.

Benchmark Results

Tested on 6 datasets

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

TU Dortmund

#ModelAccuracy ↑Paper
1
MSH-GNN
0.9910 ±0.0030
2
ID-GNN+BEC
0.9830 ±0.0360
3
SupCosine
0.9830 ±0.0250
39
GIN
0.9330 ±0.0290
239
DiffPool
actual #239 vs paper #711 472 places worse
0.8940 ±0.0460
best reported
actual #239 vs paper #711 472 places worse
paper 0.7510 ±0.0350
best at pub: Total Variation Graph Neural Networks (ICML 2022)
paper 0.7510 ±0.0350 Δ at pub 0.1130 Δ today 0.1430
312
StructMAE-L
0.8843 ±0.0054
This paper
334
StructMAE-P
0.8791 ±0.0039
This paper
403
MLP
0.8660 ±0.0495
#ModelAccuracy ↑Paper
1
WL-MLP
0.9954
2
GIN
0.9934
3
GCN
0.9727
5
DiffPool
actual #5 vs paper #5
0.9210 ±0.0260
actual #5 vs paper #5
paper 0.9210 ±0.0260
paper 0.9210 ±0.0260 Δ at pub 0.1430
131
GraphSAGE
0.8200 ±0.0100
137
StructMAE-P
0.8191 ±0.0031
This paper
166
StructMAE-L
0.8125 ±0.0137
This paper
#ModelAccuracy ↑Paper
1
MSH-GNN
0.9410 ±0.0330
2
GRDL
0.8260 ±0.0120
3
GMN
0.8225
32
GIN
0.7880 ±0.0410
99
StructMAE-L
0.7662 ±0.0084
This paper
149
MLP
0.7600 ±0.0320
153
StructMAE-P
0.7597 ±0.0038
This paper
#ModelAccuracy ↑Paper
1
WL-MLP
0.9792
2
MSH-GNN
0.9640 ±0.0070
3
CoCN
0.8722 ±0.0013
23
GCN
0.8260 ±0.0220
55
StructMAE-L
0.8146 ±0.0027
This paper
102
StructMAE-P
0.8053 ±0.0022
This paper
151
MLP
0.7920 ±0.0240

MoleculeNet

#ModelROC-AUC ↑Paper
1
SE(3)-I MPPH
0.9930 ±0.0040
2
KA-GCN
0.9920 ±0.0050
3
KA-GAT
0.9910 ±0.0050
19
GCN
0.9130 ±0.0170
39
StructMAE-L
0.8790 ±0.0210
This paper
51
StructMAE-P
0.8600 ±0.0160
This paper
101
GraphMAE2
actual #101 vs paper #101
0.7890 ±0.0280
best reported
actual #101 vs paper #101
paper 0.7880 ±0.0300

Difference within reported uncertainty; not counted as underperformance.

paper 0.7880 ±0.0300 Δ at pub 0.0010
#ModelROC-AUC ↑Paper
1
KA-GAT
0.8470 ±0.0020
2
KA-GCN
0.8420 ±0.0010
3
GraphKAN
0.8370 ±0.0010
66
GIN
0.6403 ±0.0104
109
StructMAE-P
0.6200 ±0.0040
This paper
132
StructMAE-L
0.6130 ±0.0050
This paper
193
GraphMAE2
actual #193 vs paper #193
0.5970 ±0.0060
best reported
actual #193 vs paper #193
paper 0.5960 ±0.0060

Difference within reported uncertainty; not counted as underperformance.

paper 0.5960 ±0.0060 Δ at pub 0.0010
SOTA performance (not significantly different from the best) Proposed method (this paper) Baseline / comparison (this paper) Global context (other papers) Best at pub — reported value improved over the best known when published Best today — OK at publication; today's leaderboard best is elsewhere