Deep Prompt Tuning for Graph Transformers

Reza Shirkavand, Heng Huang

Main figure for Deep Prompt Tuning for Graph Transformers

Abstract

Graph transformers have gained popularity in various graph-based tasks by addressing challenges faced by traditional Graph Neural Networks. However, the quadratic complexity of self-attention operations and the extensive layering in graph transformer architectures present challenges when applying them to graph based prediction tasks. Fine-tuning, a common approach, is resource-intensive and requires storing multiple copies of large models. We propose a novel approach called deep graph prompt tuning as an alternative to fine-tuning for leveraging large graph transformer models in downstream graph based prediction tasks. Our method introduces trainable feature nodes to the graph and pre-pends task-specific tokens to the graph transformer, enhancing the model's expressive power. By freezing the pre-trained parameters and only updating the added tokens, our approach reduces the number of free parameters and eliminates the need for multiple model copies, making it suitable for small datasets and scalable to large graphs. Through extensive experiments on various-sized datasets, we demonstrate that deep graph prompt tuning achieves comparable or even superior performance to fine-tuning, despite utilizing significantly fewer task-specific parameters. Our contributions include the introduction of prompt tuning for graph transformers, its application to both graph transformers and message passing graph neural networks, improved efficiency and resource utilization, and compelling experimental results. This work brings attention to a promising approach to leverage pre-trained models in graph based prediction tasks and offers new opportunities for exploring and advancing graph representation learning.

Benchmark Results

Tested on 9 datasets 3 baseline values reported too low

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
9
GatedGCN
0.8090 ±0.0160
This paper
12
GraphGPS FT
0.8060 ±0.0070
This paper
16
Graphormer FT
0.8050 ±0.0050
This paper
17
Graphormer DeepGPT
0.8040 ±0.0210
This paper
26
GraphGPS DeepGPT
0.8010 ±0.0150
This paper
31
LiGhT DeepGPT
0.7990 ±0.0100
This paper
62
PNA
actual #62 vs paper #90 28 places worse
0.7905 ±0.0132
best reported
actual #62 vs paper #90 28 places worse
paper 0.7820 ±0.0130

Difference within reported uncertainty; not counted as underperformance.

paper 0.7820 ±0.0130 Δ at pub 0.0085 Δ today 0.0085
74
LiGhT FT
0.7870 ±0.0080
This paper
109
GIN
0.7780 ±0.0182
220
GINE
actual #220 vs paper #297 77 places worse
0.7560 ±0.0140
best reported
actual #220 vs paper #297 77 places worse
paper 0.6790 ±0.0550

Difference within reported uncertainty; not counted as underperformance.

paper 0.6790 ±0.0550 Δ at pub 0.0770
#ModelAP ↑Paper
1
GRPE-Large
0.3150 ±0.0010
2
Graphormer
0.3140
3
Graphormer-FLAG
0.3139 ±0.0032
4
Graphormer FT
0.3130 ±0.0030
This paper
8
GraphGPS FT
0.3010 ±0.0130
This paper
13
GraphGPS DeepGPT
0.2970 ±0.0200
This paper
17
LiGhT FT
0.2950 ±0.0060
This paper
31
GIN
0.2902 ±0.0017
32
Graphormer DeepGPT
0.2890 ±0.0090
This paper
38
PNA
actual #38 vs paper #70 32 places worse
0.2838 ±0.0035
best reported
actual #38 vs paper #70 32 places worse
paper 0.2570 ±0.0060
55
LiGhT DeepGPT
0.2700 ±0.0070
This paper
57
GatedGCN
actual #57 vs paper #63 6 places worse
0.2670 ±0.0020
best reported
actual #57 vs paper #63 6 places worse
paper 0.2640 ±0.0210

Difference within reported uncertainty; not counted as underperformance.

paper 0.2640 ±0.0210 Δ today 0.0030

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
5
GINE
actual #5 vs paper #295 290 places worse
0.8668 ±0.0077
best reported
actual #5 vs paper #295 290 places worse
paper 0.7140 ±0.0240
11
LiGhT FT
0.8440 ±0.0040
This paper
12
LiGhT DeepGPT
0.8430 ±0.0040
This paper
14
GCN
0.8400 ±0.0040
22
GraphGPS DeepGPT
0.8320 ±0.0120
This paper
21
GraphGPS FT
0.8320 ±0.0090
This paper
39
Graphormer DeepGPT
0.8130 ±0.0100
This paper
45
GatedGCN
actual #45 vs paper #45
0.8070 ±0.0110
actual #45 vs paper #45
paper 0.8070 ±0.0110
paper 0.8070 ±0.0110 Δ at pub 0.0429
83
PNA
0.7930 ±0.0150
This paper
338
Graphormer FT
0.5820 ±0.0510
This paper
#ModelROC-AUC ↑Paper
1
ProtoMol
0.9140 ±0.0030
2
MMSG
0.9080 ±0.0050
3
MemGNN
0.9070
5
GraphGPS FT
0.8980 ±0.0200
This paper
8
GraphGPS DeepGPT
0.8920 ±0.0220
This paper
15
Graphormer DeepGPT
0.8830 ±0.0220
This paper
19
LiGhT FT
0.8800 ±0.0120
This paper
26
LiGhT DeepGPT
0.8730 ±0.0200
This paper
43
GIN
0.8646 ±0.0081
85
PNA
0.8450 ±0.0210
This paper
101
GatedGCN
0.8330 ±0.0130
This paper
278
Graphormer FT
0.7040 ±0.0180
This paper
306
GINE
0.5990 ±0.0450
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
21
GraphGPS FT
0.9100 ±0.0460
This paper
22
GraphGPS DeepGPT
0.9070 ±0.0440
This paper
29
GatedGCN
0.8930 ±0.0410
This paper
33
Graphormer DeepGPT
0.8840 ±0.0300
This paper
48
PNA
0.8670 ±0.0110
This paper
50
LiGhT DeepGPT
0.8620 ±0.0560
This paper
54
LiGhT FT
0.8570 ±0.0350
This paper
62
Graphormer FT
0.8390 ±0.1140
This paper
236
GINE
0.5590 ±0.0440
This paper
#ModelROC-AUC ↑Paper
1
KA-GAT
0.8470 ±0.0020
2
KA-GCN
0.8420 ±0.0010
3
GraphKAN
0.8370 ±0.0010
19
LiGhT DeepGPT
0.6710 ±0.0110
This paper
20
LiGhT FT
0.6700 ±0.0050
This paper
57
Graphormer DeepGPT
0.6460 ±0.0030
This paper
66
GIN
0.6403 ±0.0104
144
GraphGPS FT
0.6100 ±0.0050
This paper
145
GraphGPS DeepGPT
0.6090 ±0.0200
This paper
185
GatedGCN
0.5990 ±0.0150
This paper
208
GINE
0.5840 ±0.0250
This paper
211
PNA
0.5830 ±0.0120
This paper
233
Graphormer FT
0.5500 ±0.0070
This paper
#ModelROC-AUC ↑Paper
1
GeomGCL
0.7630
2
LiGhT DeepGPT
0.7570 ±0.0110
This paper
3
CoMPT
0.7550
7
LiGhT FT
0.7450 ±0.0050
This paper
12
GINE
actual #12 vs paper #165 153 places worse
0.7410 ±0.0040
best reported
actual #12 vs paper #165 153 places worse
paper 0.6290 ±0.0250
paper 0.6290 ±0.0250 Δ at pub 0.1120
15
GraphGPS DeepGPT
0.7350 ±0.0050
This paper
14
GCN
0.7350 ±0.0020
17
Graphormer DeepGPT
0.7250 ±0.0110
This paper
19
GraphGPS FT
0.7220 ±0.0110
This paper
56
GatedGCN
0.6830 ±0.0050
This paper
67
PNA
0.6730 ±0.0080
This paper
76
Graphormer FT
0.6650 ±0.0320
This paper
#ModelRMSE ↓Paper
1
Graphormer-SPIS
0.4840 ±0.0050
2
Graphormer-SPD
0.4920 ±0.0040
3
conan-FGW
0.5140 ±0.0190
7
GCN
0.5640 ±0.0150
8
LiGhT FT
0.5650 ±0.0410
This paper
11
LiGhT DeepGPT
0.5790 ±0.0380
This paper
35
GraphGPS DeepGPT
0.6850 ±0.1300
This paper
41
GraphGPS FT
0.7720 ±0.1020
This paper
72
Graphormer FT
0.9250 ±0.0610
This paper
76
Graphormer DeepGPT
0.9430 ±0.0240
This paper
124
GatedGCN
1.3730 ±0.2190
This paper
127
PNA
1.4630 ±0.3410
This paper
151
GINE
3.0750 ±1.0340
This paper
#ModelRMSE ↓Paper
1
SE(3)-I MPPH
0.3540 ±0.0530
2
ECFP-4 + RF
0.5600 ±0.0660
3
GPSE + GPS
0.6820
8
LiGhT FT
0.9550 ±0.0510
This paper
11
LiGhT DeepGPT
0.9830 ±0.0790
This paper
21
GraphGPS FT
1.3800 ±0.2340
This paper
23
GraphGPS DeepGPT
1.4150 ±0.2540
This paper
34
Graphormer DeepGPT
1.6680 ±0.1140
This paper
35
Graphormer FT
1.6800 ±0.0130
This paper
69
GIN
2.3460 ±0.1220
72
PNA
2.4790 ±0.5560
This paper
79
GatedGCN
2.6850 ±1.7660
This paper
125
GINE
6.9710 ±3.8920
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