GRPE: Relative Positional Encoding for Graph Transformer

Wonpyo Park, Woonggi Chang, Donggeon Lee, Juntae Kim, Seung-won Hwang

Main figure for GRPE: Relative Positional Encoding for Graph Transformer

Abstract

We propose a novel positional encoding for learning graph on Transformer architecture. Existing approaches either linearize a graph to encode absolute position in the sequence of nodes, or encode relative position with another node using bias terms. The former loses preciseness of relative position from linearization, while the latter loses a tight integration of node-edge and node-topology interaction. To overcome the weakness of the previous approaches, our method encodes a graph without linearization and considers both node-topology and node-edge interaction. We name our method Graph Relative Positional Encoding dedicated to graph representation learning. Experiments conducted on various graph datasets show that the proposed method outperforms previous approaches significantly.

Benchmark Results

Tested on 4 datasets

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

OGB

#ModelROC-AUC ↑Paper
1
Multi-RF Fusion with Multi-GNN Blending
0.8476 ±0.0002
2
HyperFusion
0.8475 ±0.0003
3
PAS+FPs
0.8420 ±0.0015
5
GRPE-Standard
0.8139 ±0.0049
This paper
9
GatedGCN
0.8090 ±0.0160
11
EGT-Large
0.8060 ±0.0065
This paper
15
Graphormer-FLAG
0.8051 ±0.0053
This paper
37
DGN
0.7970 ±0.0097
This paper
45
DeeperGCN-FLAG
0.7942 ±0.0120
This paper
47
PHC-GNN
0.7934 ±0.0116
This paper
62
PNA
0.7905 ±0.0132
This paper
68
GCN-GraphNorm
0.7883 ±0.0100
This paper
109
GIN
actual #109 vs paper #109
0.7780 ±0.0182
actual #109 vs paper #109
paper 0.7780 ±0.0182

Improvement within reported uncertainty; not highlighted.

paper 0.7780 ±0.0182 Δ at pub 0.0073
160
GraphSAGE
0.7690 ±0.0136
#ModelAP ↑Paper
1
GRPE-Large
0.3150 ±0.0010
This paper
2
Graphormer
0.3140
3
Graphormer-FLAG
0.3139 ±0.0032
This paper
6
GRPE-Standard
0.3077 ±0.0007
This paper
12
GINE
0.2979 ±0.0030
This paper
16
EGT-Large
0.2961 ±0.0024
This paper
19
PHC-GNN
0.2947 ±0.0026
This paper
31
GIN
actual #31 vs paper #31
0.2902 ±0.0017
actual #31 vs paper #31
paper 0.2902 ±0.0017
paper 0.2902 ±0.0017 Δ at pub 0.0199
33
DGN
0.2885 ±0.0030
This paper
36
DeeperGCN+FLAG
0.2842 ±0.0043
This paper
56
GCN
0.2690 ±0.0020
#ModelMAE ↓Paper
1
DeMol
0.0603
2
TGT-At
0.0671
3
TGT-At (+RDKit)
0.0683
31
Graphormer
actual #31 vs paper #70 39 places worse
0.0864
best reported
actual #31 vs paper #70 39 places worse
paper 0.1328
34
EGT-Large
actual #34 vs paper #34
0.0869
best reported
actual #34 vs paper #34
paper 0.0872
best today: IJCAI--23 Formatting Instructions (IJCAI 2023)
paper 0.0872 Δ today 0.0003
39
GRPE-Standard
actual #39 vs paper #40 1 place worse
0.0890
best reported
actual #39 vs paper #40 1 place worse
paper 0.0898
best today: IJCAI--23 Formatting Instructions (IJCAI 2023)
paper 0.0898 Δ today 0.0008
58
GIN-VN
actual #58 vs paper #59 1 place worse
0.1083
best reported
actual #58 vs paper #59 1 place worse
paper 0.1084
60
GCN-VN
0.1152
This paper
65
GCN
actual #65 vs paper #77 12 places worse
0.1195
best reported
actual #65 vs paper #77 12 places worse
paper 0.1398
paper 0.1398 Δ today 0.0203
64
GIN
actual #64 vs paper #66 2 places worse
0.1195
best reported
actual #64 vs paper #66 2 places worse
paper 0.1218

GNNBenchmark

#ModelAccuracy ↑Paper
1
GRPE-Small
0.8159 ±0.0019
This paper
2
TANGO-GPS
0.8011 ±0.0014
3
GRIT
0.8003 ±0.0028
6
EGT
0.7923 ±0.0035
This paper
50
SAN
0.7669 ±0.0065
This paper
54
GatedGCN
actual #54 vs paper #54
0.7608 ±0.0020
actual #54 vs paper #54
paper 0.7608 ±0.0020
paper 0.7608 ±0.0020 Δ at pub 0.0224
60
Graphormer (slim)
0.7466 ±0.0024
This paper
63
GT
0.7317 ±0.0062
This paper
67
GAT
0.7059 ±0.0045
This paper
70
GCN
actual #70 vs paper #71 1 place worse
0.6903 ±0.0137
best reported
actual #70 vs paper #71 1 place worse
paper 0.6850 ±0.0098

Difference within reported uncertainty; not counted as underperformance.

paper 0.6850 ±0.0098 Δ today 0.0053
79
GIN
0.6472 ±0.0155
This paper
80
GraphSAGE
0.6388 ±0.0011
114
MLP
0.2097 ±0.0000
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