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
| # | Model | F1 ↑ | 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 | 0.9530
±0.0010 | prev best: GraphSAINT: Graph Sampling Based Inductive Learning Method (ICLR 2019) |
| 63 | CCA-SSG | 0.9511
±0.0018 best reported | best today: HAT-GAE: Self-Supervised Graph Auto-encoders with Hierarchical Adaptive Masking and Trainable Corruption (2023) Difference within reported uncertainty; not counted as underperformance. |
| 68 | GRACE | 0.9472
±0.0004 | prev best: Deep Graph Contrastive Representation Learning (2020) |
| 74 | BGRL | 0.9490
±0.0400 best reported | best today: Relational Self-Supervised Learning on Graphs (2022) Difference within reported uncertainty; not counted as underperformance. |
| # | Model | F1 ↑ | 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 | 0.6971
±0.0017 | prev best: Deep Graph Contrastive Representation Learning (2020) |
| 173 | MLP | 0.4620 |
TU Dortmund
| # | Model | Accuracy ↑ | 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 | 0.8930
±0.0110 best reported | best today: Revisiting Graph Autoencoders as Implicit Contrastive Learners (KDD 2024) |
| 403 | MLP | 0.8660
±0.0495 |
| # | Model | Accuracy ↑ | Paper |
|---|---|---|---|
| 1 | WL-MLP | 0.9954 | |
| 2 | GIN | 0.9934 | |
| 3 | GCN | 0.9727 | |
| 131 | GraphSAGE | 0.8200
±0.0100 | |
| 200 | GraphMAE | 0.8042
±0.0035 best reported | best today: Self-Supervised Graph Learning via Spectral Bootstrapping and Laplacian-Based Augmentations (2025) Difference within reported uncertainty; not counted as underperformance. |
| # | Model | Accuracy ↑ | Paper |
|---|---|---|---|
| 1 | WL-MLP | 0.9792 | |
| 2 | MSH-GNN | 0.9640
±0.0070 | |
| 3 | CoCN | 0.8722
±0.0013 | |
| 22 | GraphMAE | 0.8270
±0.0100 best reported | best today: Revisiting Graph Autoencoders as Implicit Contrastive Learners (KDD 2024) |
| 23 | GCN | 0.8260
±0.0220 | |
| 151 | MLP | 0.7920
±0.0240 |
MoleculeNet
| # | Model | ROC-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 | 0.7500
±0.0030 | prev best: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) best today: KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction (KDD 2022) Improvement within reported uncertainty; not highlighted. |
| 47 | GraphCL | 0.8050
±0.0170 best reported | best at pub: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) best today: KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction (KDD 2022) |
| 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 |
| # | Model | ROC-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 | 0.7730
±0.0050 | prev best: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) best today: KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction (KDD 2022) Improvement within reported uncertainty; not highlighted. |
| 105 | GraphMAE | 0.8310
±0.0090 | This paper |
| 191 | AttrMasking | 0.7930
±0.0160 | This paper |
| 213 | GraphCL | 0.7540
±0.0140 | prev best: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) best today: Omni-Granular Ego-Semantic Propagation for Self-Supervised Graph Representation Learning (ICML 2022) Improvement within reported uncertainty; not highlighted. |
| 231 | No-pretrain | 0.7700
±0.0210 best reported | best today: Dual-perspective Cross Contrastive Learning in Graph Transformers (2024) |
| # | Model | ROC-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 | 0.6970
±0.0070 | prev best: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) best today: KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction (KDD 2022) Improvement within reported uncertainty; not highlighted. |
| 39 | JOAO | 0.7020
±0.0100 | prev best: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) best today: KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction (KDD 2022) |
| 40 | ContextPred | 0.8770
±0.0260 best reported | best at pub: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) best today: KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction (KDD 2022) |
| 101 | GraphMAE | 0.7200
±0.0060 | This paper |
| 230 | AttrMasking | 0.6712
±0.0045 best reported | best today: Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck (AAAI 2024) Difference within reported uncertainty; not counted as underperformance. |
| 265 | No-pretrain | 0.6550
±0.0180 | This paper |
| # | Model | ROC-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 | 0.8130
±0.0250 | prev best: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) |
| 97 | GraphCL | 0.7890
±0.0420 best reported | best at pub: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) best today: Improving Molecular Pretraining with Complementary Featurizations (2022) Difference within reported uncertainty; not counted as underperformance. |
| 162 | AttrMasking | 0.7180
±0.0410 | This paper |
| 205 | No-pretrain | 0.6440
±0.0420 best reported | best today: Dual-perspective Cross Contrastive Learning in Graph Transformers (2024) Difference within reported uncertainty; not counted as underperformance. |
| # | Model | ROC-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 | 0.6400
±0.0100 best reported | best at pub: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) best today: KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction (KDD 2022) |
| 114 | GraphCL | 0.6053
±0.0088 | prev best: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) Improvement within reported uncertainty; not highlighted. |
| 133 | AttrMasking | 0.6121
±0.0065 best reported | best today: Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck (AAAI 2024) Difference within reported uncertainty; not counted as underperformance. |
| 175 | GraphMAE | 0.6030
±0.0110 | This paper |
| # | Model | ROC-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 | 0.6290
±0.0050 | prev best: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) best today: KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction (KDD 2022) Improvement within reported uncertainty; not highlighted. |
| 42 | GraphCL | 0.6960
±0.0230 best reported | best at pub: 16 Pre-training Molecular Graph Representation with 3D Geometry (ICLR 2021) best today: KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction (KDD 2022) |
| 126 | AttrMasking | 0.6420
±0.0050 | This paper |
| 128 | GraphMAE | 0.6410
±0.0030 | This paper |
