KDD 2025

Graph Positional Autoencoders as Self-supervised Learners

Yang Liu, Deyu Bo, Wenxuan Cao, Yuan Fang, Yawen Li, Chuan Shi

Main figure for Graph Positional Autoencoders as Self-supervised Learners

Abstract

Graph self-supervised learning seeks to learn effective graph representations without relying on labeled data. Among various approaches, graph autoencoders (GAEs) have gained significant attention for their efficiency and scalability. Typically, GAEs take incomplete graphs as input and predict missing elements, such as masked node features or edges. Although effective, our experimental investigation reveals that traditional feature or edge masking paradigms primarily capture low-frequency signals in the graph and fail to learn expressive structural information. To address these issues, we propose Graph Positional Autoencoders (GraphPAE), which employ a dual-path architecture to reconstruct both node features and positions. Specifically, the feature path uses positional encoding to enhance the message-passing processing, improving the GAEs' ability to predict the corrupted information. The position path, on the other hand, leverages node representations to refine positions and approximate eigenvectors, thereby enabling the encoder to learn diverse frequency information. We conduct extensive experiments to verify the effectiveness of GraphPAE, including heterophilic node classification, graph property prediction, and transfer learning. The results demonstrate that GraphPAE achieves state-of-the-art performance and consistently outperforms the baselines by a large margin.

Proposed method: GraphPAE

Benchmark Results

Tested on 1 dataset 2 baseline values reported too low

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

MoleculeNet

#ModelRMSE ↓Paper
1
SE(3)-I MPPH
0.3540 ±0.0530
2
ECFP-4 + RF
0.5600 ±0.0660
3
GPSE + GPS
0.6820
52
GraphPAE
2.0580 ±0.1900
This paper
56
InfoGraph
actual #56 vs paper #128 72 places worse
2.1040
best reported
actual #56 vs paper #128 72 places worse
paper 10.0050 ±8.1470

Difference within reported uncertainty; not counted as underperformance.

paper 10.0050 ±8.1470 Δ at pub 7.9010
69
GIN
2.3460 ±0.1220
70
AUG-MAE
2.3950 ±0.1580
This paper
76
StructMAE
2.5680 ±0.2620
This paper
83
GraphMAE
actual #83 vs paper #83
2.7400 ±0.2330
actual #83 vs paper #83
paper 2.7400 ±0.2330

Improvement within reported uncertainty; not highlighted.

paper 2.7400 ±0.2330 Δ at pub 0.3200
84
Supervised
2.7550 ±0.3490
This paper
92
GraphMAE2
2.9130 ±0.2930
This paper
101
GraphCL
actual #101 vs paper #125 24 places worse
3.1660 ±0.0270
best reported
actual #101 vs paper #125 24 places worse
paper 7.6790 ±2.7480
104
JOAO
actual #104 vs paper #123 19 places worse
3.2820 ±0.0020
best reported
actual #104 vs paper #123 19 places worse
paper 5.1310 ±0.7820
117
Sp^2GCL
4.1440 ±0.5730
This paper
128
MVGRL
9.0240 ±1.9820
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)