KDD 2022

GraphMAE: Self-Supervised Masked Graph Autoencoders

Zhenyu Hou, Xiao Liu, Yukuo Cen, Yuxiao Dong, Hongxia Yang, Chunjie Wang, Jie Tang

Main figure for GraphMAE: Self-Supervised Masked Graph Autoencoders

Abstract

Self-supervised learning (SSL) has been extensively explored in recent years. Particularly, generative SSL has seen emerging success in natural language processing and other AI fields, such as the wide adoption of BERT and GPT. Despite this, contrastive learning---which heavily relies on structural data augmentation and complicated training strategies---has been the dominant approach in graph SSL, while the progress of generative SSL on graphs, especially graph autoencoders (GAEs), has thus far not reached the potential as promised in other fields. In this paper, we identify and examine the issues that negatively impact the development of GAEs, including their reconstruction objective, training robustness, and error metric. We present a masked graph autoencoder GraphMAE. that mitigates these issues for generative self-supervised graph pre-training. Instead of reconstructing graph structures, we propose to focus on feature reconstruction with both a masking strategy and scaled cosine error that benefit the robust training of GraphMAE. We conduct extensive experiments on 21 public datasets for three different graph learning tasks. The results manifest that GraphMAE ---a simple graph autoencoder with careful designs---can consistently generate outperformance over both contrastive and generative state-of-the-art baselines. This study provides an understanding of graph autoencoders and demonstrates the potential of generative self-supervised pre-training on graphs.

Benchmark Results

Tested on 11 datasets 2 baseline values reported too low

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

Classic

#ModelF1 ↑Paper
1
EnGCN
0.9714 ±0.0003
2
SAGN+SLE
0.9710
3
GAMLP(JK)
0.9704 ±0.0001
14
GraphSAGE
0.9660
38
GraphMAE
0.9601 ±0.0008
This paper
39
GAT
0.9600 ±0.0010
This paper
58
GCN
actual #58 vs paper #58
0.9530 ±0.0010
actual #58 vs paper #58
paper 0.9530 ±0.0010
paper 0.9530 ±0.0010 Δ at pub 0.0200
63
CCA-SSG
actual #63 vs paper #65 2 places worse
0.9511 ±0.0018
best reported
actual #63 vs paper #65 2 places worse
paper 0.9507 ±0.0002

Difference within reported uncertainty; not counted as underperformance.

paper 0.9507 ±0.0002 Δ today 0.0004
68
GRACE
actual #68 vs paper #76 8 places worse
0.9472 ±0.0004
actual #68 vs paper #76 8 places worse
paper 0.9472 ±0.0004
paper 0.9472 ±0.0004 Δ at pub 0.0052
74
BGRL
actual #74 vs paper #78 4 places worse
0.9490 ±0.0400
best reported
actual #74 vs paper #78 4 places worse
paper 0.9422 ±0.0003

Difference within reported uncertainty; not counted as underperformance.

paper 0.9422 ±0.0003 Δ today 0.0068
#ModelF1 ↑Paper
1
GAMLP(JK)
0.9982 ±0.0001
2
GraphCON-GCN
0.9960
3
GCNII
0.9953 ±0.0001
21
GCN
0.9850
114
GraphMAE
0.7450 ±0.0029
This paper
117
BGRL
0.7363 ±0.0016
This paper
119
CCA-SSG
0.7334 ±0.0017
This paper
126
GRACE
actual #126 vs paper #126
0.6971 ±0.0017
actual #126 vs paper #126
paper 0.6971 ±0.0017
paper 0.6971 ±0.0017 Δ at pub 0.0351
173
MLP
0.4620

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
258
GraphMAE
actual #258 vs paper #326 68 places worse
0.8930 ±0.0110
best reported
actual #258 vs paper #326 68 places worse
paper 0.8819 ±0.0126
paper 0.8819 ±0.0126 Δ today 0.0111
403
MLP
0.8660 ±0.0495
#ModelAccuracy ↑Paper
1
WL-MLP
0.9954
2
GIN
0.9934
3
GCN
0.9727
131
GraphSAGE
0.8200 ±0.0100
200
GraphMAE
actual #200 vs paper #202 2 places worse
0.8042 ±0.0035
best reported
actual #200 vs paper #202 2 places worse
paper 0.8040 ±0.0030

Difference within reported uncertainty; not counted as underperformance.

paper 0.8040 ±0.0030 Δ today 0.0002
#ModelAccuracy ↑Paper
1
WL-MLP
0.9792
2
MSH-GNN
0.9640 ±0.0070
3
CoCN
0.8722 ±0.0013
22
GraphMAE
actual #22 vs paper #109 87 places worse
0.8270 ±0.0100
best reported
actual #22 vs paper #109 87 places worse
paper 0.8032 ±0.0046
paper 0.8032 ±0.0046 Δ today 0.0238
23
GCN
0.8260 ±0.0220
151
MLP
0.7920 ±0.0240

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
31
JOAO
actual #31 vs paper #231 200 places worse
0.7500 ±0.0030
actual #31 vs paper #231 200 places worse
paper 0.7500 ±0.0030

Improvement within reported uncertainty; not highlighted.

paper 0.7500 ±0.0030 Δ at pub 0.0060 Δ today 0.0730
47
GraphCL
actual #47 vs paper #265 218 places worse
0.8050 ±0.0170
best reported
actual #47 vs paper #265 218 places worse
paper 0.7390 ±0.0070
paper 0.7390 ±0.0070 Δ at pub 0.0110 Δ today 0.0660
163
AttrMasking
0.7670 ±0.0040
This paper
202
GraphMAE
0.7550 ±0.0060
This paper
255
No-pretrain
0.7430 ±0.0050
This paper
#ModelROC-AUC ↑Paper
1
ProtoMol
0.9140 ±0.0030
2
MMSG
0.9080 ±0.0050
3
MemGNN
0.9070
43
GIN
0.8646 ±0.0081
100
JOAO
actual #100 vs paper #226 126 places worse
0.7730 ±0.0050
actual #100 vs paper #226 126 places worse
paper 0.7730 ±0.0050

Improvement within reported uncertainty; not highlighted.

paper 0.7730 ±0.0050 Δ at pub 0.0440 Δ today 0.0610
105
GraphMAE
0.8310 ±0.0090
This paper
191
AttrMasking
0.7930 ±0.0160
This paper
213
GraphCL
actual #213 vs paper #248 35 places worse
0.7540 ±0.0140
actual #213 vs paper #248 35 places worse
paper 0.7540 ±0.0140

Improvement within reported uncertainty; not highlighted.

paper 0.7540 ±0.0140 Δ at pub 0.0670 Δ today 0.0280
231
No-pretrain
actual #231 vs paper #283 52 places worse
0.7700 ±0.0210
best reported
actual #231 vs paper #283 52 places worse
paper 0.7000 ±0.0250
paper 0.7000 ±0.0250 Δ today 0.0700
#ModelROC-AUC ↑Paper
1
MAGPrompt+
0.9432 ±0.0238
2
CamS-LLaMA
0.9420
3
SE(3)-I MPPH
0.9400 ±0.0210
34
GIN
0.8875 ±0.0049
36
GraphCL
actual #36 vs paper #158 122 places worse
0.6970 ±0.0070
actual #36 vs paper #158 122 places worse
paper 0.6970 ±0.0070

Improvement within reported uncertainty; not highlighted.

paper 0.6970 ±0.0070 Δ at pub 0.0220 Δ today 0.1900
39
JOAO
actual #39 vs paper #140 101 places worse
0.7020 ±0.0100
actual #39 vs paper #140 101 places worse
paper 0.7020 ±0.0100
40
ContextPred
actual #40 vs paper #279 239 places worse
0.8770 ±0.0260
best reported
actual #40 vs paper #279 239 places worse
paper 0.6430 ±0.0280
paper 0.6430 ±0.0280 Δ at pub 0.0690 Δ today 0.2340
101
GraphMAE
0.7200 ±0.0060
This paper
230
AttrMasking
actual #230 vs paper #279 49 places worse
0.6712 ±0.0045
best reported
actual #230 vs paper #279 49 places worse
paper 0.6430 ±0.0280

Difference within reported uncertainty; not counted as underperformance.

paper 0.6430 ±0.0280 Δ today 0.0282
265
No-pretrain
0.6550 ±0.0180
This paper
#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
71
GraphMAE
0.8230 ±0.0120
This paper
79
JOAO
actual #79 vs paper #79
0.8130 ±0.0250
actual #79 vs paper #79
paper 0.8130 ±0.0250
paper 0.8130 ±0.0250 Δ at pub 0.1500
97
GraphCL
actual #97 vs paper #120 23 places worse
0.7890 ±0.0420
best reported
actual #97 vs paper #120 23 places worse
paper 0.7600 ±0.0270

Difference within reported uncertainty; not counted as underperformance.

paper 0.7600 ±0.0270 Δ at pub 0.0290 Δ today 0.0290
162
AttrMasking
0.7180 ±0.0410
This paper
205
No-pretrain
actual #205 vs paper #228 23 places worse
0.6440 ±0.0420
best reported
actual #205 vs paper #228 23 places worse
paper 0.5820 ±0.0280

Difference within reported uncertainty; not counted as underperformance.

paper 0.5820 ±0.0280 Δ today 0.0620
#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
68
JOAO
actual #68 vs paper #183 115 places worse
0.6400 ±0.0100
best reported
actual #68 vs paper #183 115 places worse
paper 0.5997 ±0.0079
paper 0.5997 ±0.0079 Δ at pub 0.0073 Δ today 0.0403
114
GraphCL
actual #114 vs paper #162 48 places worse
0.6053 ±0.0088
actual #114 vs paper #162 48 places worse
paper 0.6053 ±0.0088

Improvement within reported uncertainty; not highlighted.

paper 0.6053 ±0.0088 Δ at pub 0.0043
133
AttrMasking
actual #133 vs paper #141 8 places worse
0.6121 ±0.0065
best reported
actual #133 vs paper #141 8 places worse
paper 0.6100 ±0.0070

Difference within reported uncertainty; not counted as underperformance.

paper 0.6100 ±0.0070 Δ today 0.0021
175
GraphMAE
0.6030 ±0.0110
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
31
JOAO
actual #31 vs paper #165 134 places worse
0.6290 ±0.0050
actual #31 vs paper #165 134 places worse
paper 0.6290 ±0.0050

Improvement within reported uncertainty; not highlighted.

paper 0.6290 ±0.0050 Δ at pub 0.0020 Δ today 0.0820
42
GraphCL
actual #42 vs paper #178 136 places worse
0.6960 ±0.0230
best reported
actual #42 vs paper #178 136 places worse
paper 0.6240 ±0.0060
paper 0.6240 ±0.0060 Δ at pub 0.0040 Δ today 0.0720
126
AttrMasking
0.6420 ±0.0050
This paper
128
GraphMAE
0.6410 ±0.0030
This paper
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