Scalable Expressiveness through Preprocessed Graph Perturbations

Danial Saber, Amirali Salehi-Abari

Main figure for Scalable Expressiveness through Preprocessed Graph Perturbations

Abstract

Graph Neural Networks (GNNs) have emerged as the predominant method for analyzing graph-structured data. However, canonical GNNs have limited expressive power and generalization capability, thus triggering the development of more expressive yet computationally intensive methods. One such approach is to create a series of perturbed versions of input graphs and then repeatedly conduct multiple message-passing operations on all variations during training. Despite their expressive power, this approach does not scale well on larger graphs. To address this scalability issue, we introduce Scalable Expressiveness through Preprocessed Graph Perturbation (SE2P). This model offers a flexible, configurable balance between scalability and generalizability with four distinct configuration classes. At one extreme, the configuration prioritizes scalability through minimal learnable feature extraction and extensive preprocessing; at the other extreme, it enhances generalizability with more learnable feature extractions, though this increases scalability costs. We conduct extensive experiments on real-world datasets to evaluate the generalizability and scalability of SE2P variants compared to various state-of-the-art benchmarks. Our results indicate that, depending on the chosen SE2P configuration, the model can enhance generalizability compared to benchmarks while achieving significant speed improvements of up to 8-fold.

Benchmark Results

Tested on 5 datasets 4 baseline values reported too low

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

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
actual #39 vs paper #293 254 places worse
0.9330 ±0.0290
best reported
actual #39 vs paper #293 254 places worse
paper 0.8880 ±0.0570

Difference within reported uncertainty; not counted as underperformance.

paper 0.8880 ±0.0570 Δ at pub 0.0450
54
PatchySan
actual #54 vs paper #272 218 places worse
0.9260 ±0.0420
best reported
actual #54 vs paper #272 218 places worse
paper 0.8900 ±0.0440

Difference within reported uncertainty; not counted as underperformance.

paper 0.8900 ±0.0440 Δ at pub 0.0360 Δ today 0.0360
63
GCN
actual #63 vs paper #437 374 places worse
0.9220 ±0.0440
best reported
actual #63 vs paper #437 374 places worse
paper 0.8550 ±0.0940

Difference within reported uncertainty; not counted as underperformance.

paper 0.8550 ±0.0940 Δ at pub 0.0360 Δ today 0.0670
167
WL subtree
0.9040 ±0.0570
This paper
160
DropGIN
actual #160 vs paper #271 111 places worse
0.8910 ±0.0920
actual #160 vs paper #271 111 places worse
paper 0.8910 ±0.0920
prev best: Union Subgraph Neural Networks (AAAI 2023)

Improvement within reported uncertainty; not highlighted.

paper 0.8910 ±0.0920 Δ at pub 0.0501
158
GraphSAGE
0.9040 ±0.0780
220
SE2P-C4
0.8970 ±0.0750
This paper
232
SE2P-C3
0.8950 ±0.0660
This paper
251
SE2P-C2
0.8940 ±0.0740
This paper
348
SE2P-C1
0.8780 ±0.0690
This paper
390
DropGCN
0.8710 ±0.0970
This paper
403
MLP
0.8660 ±0.0495
425
DGCNN
actual #425 vs paper #425
0.8583 ±0.0116
best reported
actual #425 vs paper #425
paper 0.8580 ±0.0170

Difference within reported uncertainty; not counted as underperformance.

paper 0.8580 ±0.0170 Δ at pub 0.0003 Δ today 0.0003
492
IGN
0.8390 ±0.1300
This paper
770
DCNN
0.6700 ±0.0210
This paper
#ModelAccuracy ↑Paper
1
MSH-GNN
0.9410 ±0.0330
2
GRDL
0.8260 ±0.0120
3
GMN
0.8225
32
GIN
actual #32 vs paper #202 170 places worse
0.7880 ±0.0410
best reported
actual #32 vs paper #202 170 places worse
paper 0.7540 ±0.0500

Difference within reported uncertainty; not counted as underperformance.

paper 0.7540 ±0.0500 Δ at pub 0.0340
60
SE2P-C2
0.7760 ±0.0630
This paper
61
SE2P-C3
0.7760 ±0.0500
This paper
67
SAGE
0.7726 ±0.0228
88
DropGIN
actual #88 vs paper #141 53 places worse
0.7610 ±0.0510
actual #88 vs paper #141 53 places worse
paper 0.7610 ±0.0510
prev best: Union Subgraph Neural Networks (AAAI 2023)

Improvement within reported uncertainty; not highlighted.

paper 0.7610 ±0.0510 Δ at pub 0.0271
93
SE2P-C4
0.7680 ±0.0470
This paper
100
IGN
0.7660 ±0.0550
This paper
132
DGCNN
actual #132 vs paper #190 58 places worse
0.7626
best reported
actual #132 vs paper #190 58 places worse
paper 0.7550 ±0.0090
best at pub: Orthogonal Graph Neural Networks (AAAI 2021)

Difference within reported uncertainty; not counted as underperformance.

paper 0.7550 ±0.0090 Δ at pub 0.0076
143
DropGCN
0.7610 ±0.0580
This paper
148
GCN
actual #148 vs paper #154 6 places worse
0.7600 ±0.0320
best reported
actual #148 vs paper #154 6 places worse
paper 0.7590 ±0.0550

Difference within reported uncertainty; not counted as underperformance.

paper 0.7590 ±0.0550 Δ at pub 0.0010 Δ today 0.0010
149
MLP
0.7600 ±0.0320
237
PATCHY-SAN
actual #237 vs paper #245 8 places worse
0.7500 ±0.0250
actual #237 vs paper #245 8 places worse
paper 0.7500 ±0.0250

Improvement within reported uncertainty; not highlighted.

paper 0.7500 ±0.0250 Δ at pub 0.0360
253
WL subtree
0.7500 ±0.0310
This paper
276
SE2P-C1
0.7470 ±0.0570
This paper
501
DCNN
0.6130 ±0.0160
This paper
#ModelAccuracy ↑Paper
1
WL-MLP
0.9792
2
MSH-GNN
0.9640 ±0.0070
3
CoCN
0.8722 ±0.0013
14
SE2P-C3
0.8350 ±0.0170
This paper
15
SE2P-C2
0.8330 ±0.0210
This paper
20
SE2P-C4
0.8280 ±0.0210
This paper
23
GCN
actual #23 vs paper #23
0.8260 ±0.0220
actual #23 vs paper #23
paper 0.8260 ±0.0220

Improvement within reported uncertainty; not highlighted.

paper 0.8260 ±0.0220 Δ at pub 0.0200
30
GIN
actual #30 vs paper #30
0.8220 ±0.0210
actual #30 vs paper #30
paper 0.8220 ±0.0210

Improvement within reported uncertainty; not highlighted.

paper 0.8220 ±0.0210 Δ at pub 0.0200
132
SE2P-C1
0.7980 ±0.0150
This paper
136
GraphSAGE
0.7970 ±0.0170
151
MLP
0.7920 ±0.0240
163
WL subtree
0.7890 ±0.0190
This paper
173
IGN
0.7830 ±0.0250
This paper
191
DGCNN
actual #191 vs paper #269 78 places worse
0.7759 ±0.0224
best reported
actual #191 vs paper #269 78 places worse
paper 0.7370 ±0.0040
paper 0.7370 ±0.0040 Δ at pub 0.0375 Δ today 0.0389
275
PATCHY-SAN
actual #275 vs paper #279 4 places worse
0.7310 ±0.0270
best reported
actual #275 vs paper #279 4 places worse
paper 0.7260 ±0.0220

Difference within reported uncertainty; not counted as underperformance.

paper 0.7260 ±0.0220 Δ today 0.0050
344
DCNN
actual #344 vs paper #344
0.5211 ±0.0070
best reported
actual #344 vs paper #344
paper 0.5210 ±0.0270
best today: Natural Graph Networks (NeurIPS 2020)

Difference within reported uncertainty; not counted as underperformance.

paper 0.5210 ±0.0270 Δ at pub 0.0001 Δ today 0.0001

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
109
GIN
actual #109 vs paper #258 149 places worse
0.7780 ±0.0182
best reported
actual #109 vs paper #258 149 places worse
paper 0.7400 ±0.0190
paper 0.7400 ±0.0190 Δ at pub 0.0380
160
GraphSAGE
0.7690 ±0.0136
184
GCN
actual #184 vs paper #256 72 places worse
0.7630 ±0.0030
best reported
actual #184 vs paper #256 72 places worse
paper 0.7410 ±0.0190

Difference within reported uncertainty; not counted as underperformance.

paper 0.7410 ±0.0190 Δ at pub 0.0220
248
SE2P-C3
0.7450 ±0.0260
This paper
259
SE2P-C2
0.7400 ±0.0130
This paper
286
SE2P-C1
0.7140 ±0.0130
This paper

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
actual #14 vs paper #288 274 places worse
0.8400 ±0.0040
best reported
actual #14 vs paper #288 274 places worse
paper 0.7220 ±0.0110
paper 0.7220 ±0.0110 Δ at pub 0.1180
24
GIN
actual #24 vs paper #287 263 places worse
0.8290 ±0.0069
best reported
actual #24 vs paper #287 263 places worse
paper 0.7270 ±0.0170
paper 0.7270 ±0.0170 Δ at pub 0.1020
135
GraphSAGE
0.7744 ±0.0038
262
SE2P-C4
0.7410 ±0.0100
This paper
271
DropGIN
0.7360 ±0.0100
This paper
274
SE2P-C3
0.7350 ±0.0100
This paper
284
SE2P-C2
0.7290 ±0.0060
This paper
291
DropGCN
0.7210 ±0.0110
This paper
294
SE2P-C1
0.7160 ±0.0050
This paper
SOTA performance (not significantly different from the best) Baseline / comparison (this paper) Global context (other papers) Best at pub — reported result worse than the best known when published (best reported in green)