Beyond Oversquashing: Understanding Signal Propagation in GNNs Via Observables

Eden Nagar, Yaowei Lin, Ron Levie

Main figure for Beyond Oversquashing: Understanding Signal Propagation in GNNs Via Observables

Abstract

Graph Neural Networks (GNNs) perform computations on graphs by routing the signal between graph regions using a graph shift operator or a message passing scheme. Often, the propagation of the signal leads to a loss of information, where the signal tends to diffuse across the graph instead of being deliberately routed between regions of interest. Two notions that depict this phenomenon are oversmoothing and oversquashing. In this paper, we propose an alternative approach for modeling signal propagation, inspired by quantum mechanics, using the notion of observables. Specifically, we model the place in the graph where the signal lies, how much the signal is concentrated there, and how much of the signal is propagated towards a location of interest when applying a GNN. Using these new concepts, we prove that standard spectral GNNs have poor signal propagation capabilities. We then propose a new type of spectral GNN, termed Schr\"odinger GNN, which we show has a superior capacity to route the signal across the graph.

Benchmark Results

Tested on 10 datasets 18 baseline values reported too low Non-standard metric on 1 dataset

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 #657 618 places worse
0.9330 ±0.0290
best reported
actual #39 vs paper #657 618 places worse
paper 0.7819 ±0.0557
paper 0.7819 ±0.0557 Δ at pub 0.1511
63
GCN
actual #63 vs paper #739 676 places worse
0.9220 ±0.0440
best reported
actual #63 vs paper #739 676 places worse
paper 0.7324 ±0.0627
paper 0.7324 ±0.0627 Δ at pub 0.1896
158
GraphSAGE
0.9040 ±0.0780
183
GAT
actual #183 vs paper #709 526 places worse
0.9010 ±0.0580
best reported
actual #183 vs paper #709 526 places worse
paper 0.7521 ±0.0641
paper 0.7521 ±0.0641 Δ at pub 0.1489 Δ today 0.1489
403
MLP
0.8660 ±0.0495
640
Schrödinger PMO
0.7925 ±0.0619
This paper
700
UniGCN
0.7574 ±0.0667
This paper
704
Adaptive Unitary PMO
0.7562 ±0.0624
This paper
705
Adaptive Unitary
0.7553 ±0.0595
This paper
707
Schrödinger
0.7542 ±0.0611
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 #414 382 places worse
0.7880 ±0.0410
best reported
actual #32 vs paper #414 382 places worse
paper 0.7188 ±0.0308
49
GAT
actual #49 vs paper #397 348 places worse
0.7800 ±0.0300
best reported
actual #49 vs paper #397 348 places worse
paper 0.7231 ±0.0328
67
SAGE
0.7726 ±0.0228
148
GCN
actual #148 vs paper #429 281 places worse
0.7600 ±0.0320
best reported
actual #148 vs paper #429 281 places worse
paper 0.7141 ±0.0304

Difference within reported uncertainty; not counted as underperformance.

paper 0.7141 ±0.0304 Δ at pub 0.0459 Δ today 0.0459
149
MLP
0.7600 ±0.0320
379
Schrödinger PMO
0.7268 ±0.0305
This paper
419
Adaptive Unitary
0.7179 ±0.0333
This paper
420
Adaptive Unitary PMO
0.7177 ±0.0284
This paper
429
Schrödinger
0.7157 ±0.0256
This paper
465
UniGCN
0.6919 ±0.0301
This paper
#ModelAccuracy ↑Paper
1
GMN
0.7866
2
MemGNN
0.7550
3
TFGW SP
0.7510 ±0.0500
17
GatedGCN
0.7000 ±0.0494
20
GAT
actual #20 vs paper #225 205 places worse
0.6850 ±0.0524
best reported
actual #20 vs paper #225 205 places worse
paper 0.3113 ±0.0348
best at pub: GNNBenchmark (JMLR 2023)
paper 0.3113 ±0.0348 Δ at pub 0.3737
26
GraphSAGE
0.6817 ±0.0545
32
GIN
actual #32 vs paper #222 190 places worse
0.6767 ±0.0583
best reported
actual #32 vs paper #222 190 places worse
paper 0.3193 ±0.0316
best at pub: GNNBenchmark (JMLR 2023)
paper 0.3193 ±0.0316 Δ at pub 0.3574
36
GCN
actual #36 vs paper #222 186 places worse
0.6650 ±0.0691
best reported
actual #36 vs paper #222 186 places worse
paper 0.3166 ±0.0535
best at pub: Hierarchical Graph Capsule Network (AAAI 2020)
paper 0.3166 ±0.0535 Δ at pub 0.3484
124
MLP
0.5583 ±0.0352
175
Schr"odinger PMO
0.4370 ±0.0337
This paper
176
Schr"odinger
0.4350 ±0.0489
This paper
183
Adaptive Unitary PMO
0.4183 ±0.0444
This paper
184
Adaptive Unitary
0.4160 ±0.0518
This paper
186
UniGCN
0.4030 ±0.0663
This paper

LRGB

#ModelF1 ↑Paper
1
NeuralWalker
0.4912 ±0.0042
2
PPGT
0.4641 ±0.0033
3
CRaWl
0.4588 ±0.0079
14
GPS
actual #14 vs paper #39 25 places worse
0.4440 ±0.0065
best reported
actual #14 vs paper #39 25 places worse
paper 0.3884 ±0.0055
paper 0.3884 ±0.0055 Δ at pub 0.0556 Δ today 0.0556
19
Exphormer
actual #19 vs paper #62 43 places worse
0.4242 ±0.0044
best reported
actual #19 vs paper #62 43 places worse
paper 0.3430 ±0.0008
paper 0.3430 ±0.0008 Δ at pub 0.0812
41
GatedGCN
actual #41 vs paper #70 29 places worse
0.3880 ±0.0040
best reported
actual #41 vs paper #70 29 places worse
paper 0.2922 ±0.0018
paper 0.2922 ±0.0018 Δ at pub 0.0958 Δ today 0.0958
42
Gated-GCN
0.3880 ±0.0040
54
Schrödinger
0.3507 ±0.0019
This paper
69
Lie UniGCN
0.3153 ±0.0035
This paper
71
UniGCN
0.2852 ±0.0016
This paper
75
GINE
actual #75 vs paper #83 8 places worse
0.2718 ±0.0054
best reported
actual #75 vs paper #83 8 places worse
paper 0.2125 ±0.0009
paper 0.2125 ±0.0009 Δ at pub 0.0593 Δ today 0.0593
81
GCN
actual #81 vs paper #91 10 places worse
0.2380 ±0.0160
best reported
actual #81 vs paper #91 10 places worse
paper 0.1338 ±0.0007
paper 0.1338 ±0.0007 Δ at pub 0.1042
93
MLP
0.1140 ±0.0230
#ModelF1 ↑Paper
1
FloydNet
0.4901
2
CRaWl
0.4588 ±0.0079
This paper
3
GPS
actual #3 vs paper #3
0.4440 ±0.0065
actual #3 vs paper #3
paper 0.4440 ±0.0065
paper 0.4440 ±0.0065 Δ at pub 0.0556
5
Schrödinger
0.4259 ±0.0034
This paper
6
Lie UniGCN
0.4005 ±0.0067
This paper
10
Exphormer
actual #10 vs paper #10
0.3960 ±0.0027
actual #10 vs paper #10
paper 0.3960 ±0.0027
paper 0.3960 ±0.0027 Δ at pub 0.0505
16
GatedGCN
actual #16 vs paper #16
0.3880 ±0.0040
actual #16 vs paper #16
paper 0.3880 ±0.0040
paper 0.3880 ±0.0040 Δ at pub 0.0958
23
UniGCN
0.3516 ±0.0070
This paper
31
DRew
0.3314 ±0.0024
This paper
33
Gated-GCN
0.2922 ±0.0018
34
GINE
actual #34 vs paper #34
0.2718 ±0.0054
actual #34 vs paper #34
paper 0.2718 ±0.0054
paper 0.2718 ±0.0054 Δ at pub 0.0593
45
GCN
actual #45 vs paper #45
0.2078 ±0.0031
actual #45 vs paper #45
paper 0.2078 ±0.0031
paper 0.2078 ±0.0031 Δ at pub 0.0740
74
MLP
0.0310 ±0.0160

Heterophily Benchmark

Roman-empire

Global leaderboard →
Non-default metric. This paper reports AP; the dataset default is Accuracy. Values below use AP only.

Sorted by AP. Highlighted rows are from other papers.

#ModelAP ↑Paper
1
Schrödinger
0.8856 ±0.0071
This paper
2
UniGCN
0.8721 ±0.0076
This paper
3
GT
0.8651 ±0.0073
This paper
4
SAGE
0.8574 ±0.0067
This paper
5
Lie UniGCN
0.8550 ±0.0022
This paper
6
GAT
0.8087 ±0.0030
This paper
7
GCN
0.7369 ±0.0074
This paper
#ModelROC-AUC ↑Paper
1
BuNN
0.9899 ±0.0016
2
DC-GNN
0.9850 ±0.0021
3
Tango -GPS
0.9839 ±0.0054
12
Schrödinger
0.9631 ±0.0049
This paper
14
Lie UniGCN
0.9611 ±0.0010
This paper
25
UniGCN
0.9427 ±0.0058
This paper
36
GAT
actual #36 vs paper #60 24 places worse
0.9391 ±0.0035
best reported
actual #36 vs paper #60 24 places worse
paper 0.9201 ±0.0068
paper 0.9201 ±0.0068 Δ at pub 0.0190
42
GraphSAGE
0.9358 ±0.0005
46
SAGE
0.9351 ±0.0057
This paper
63
GT
0.9185 ±0.0076
This paper
68
GCN
actual #68 vs paper #88 20 places worse
0.9150 ±0.0006
best reported
actual #68 vs paper #88 20 places worse
paper 0.8975 ±0.0052
paper 0.8975 ±0.0052 Δ at pub 0.0175
156
MLP
0.5099 ±0.0147
#ModelROC-AUC ↑Paper
1
Polynormer-r
0.8591 ±0.0074
2
DC-GNN
0.8588 ±0.0081
3
TANGO-GPS
0.8566 ±0.0101
10
Lie UniGCN
0.8518 ±0.0043
This paper
13
Schrödinger
0.8509 ±0.0017
This paper
17
UniGCN
0.8483 ±0.0068
This paper
28
GAT
actual #28 vs paper #47 19 places worse
0.8443 ±0.0100
best reported
actual #28 vs paper #47 19 places worse
paper 0.8370 ±0.0047

Difference within reported uncertainty; not counted as underperformance.

paper 0.8370 ±0.0047 Δ at pub 0.0073
50
GCN
0.8364 ±0.0067
This paper
61
GT
0.8323 ±0.0064
This paper
76
SAGE
0.8243 ±0.0044
This paper
77
GraphSAGE
0.8243 ±0.0044
139
MLP
0.7362 ±0.0020
#ModelROC-AUC ↑Paper
1
NID_GAT
0.9703 ±0.0002
2
NID_GCN
0.9685 ±0.0010
3
UniGAP
0.8421 ±0.0080
9
Schrödinger
0.8014 ±0.0020
This paper
11
Lie UniGCN
0.8001 ±0.0043
This paper
15
UniGCN
0.7921 ±0.0079
This paper
16
GCN
actual #16 vs paper #62 46 places worse
0.7902 ±0.0060
best reported
actual #16 vs paper #62 46 places worse
paper 0.7609 ±0.0127
26
GAT
actual #26 vs paper #38 12 places worse
0.7835 ±0.0116
best reported
actual #26 vs paper #38 12 places worse
paper 0.7743 ±0.0120

Difference within reported uncertainty; not counted as underperformance.

paper 0.7743 ±0.0120 Δ at pub 0.0092
30
GT
0.7795 ±0.0068
This paper
46
GraphSAGE
0.7721 ±0.0130
58
SAGE
0.7644 ±0.0062
This paper
96
MLP
0.7082 ±0.0010

GNNBenchmark

#ModelAccuracy ↑Paper
1
Schrödinger
0.9913 ±0.0004
This paper
2
CNN
actual #2 vs paper #2
0.9907 ±0.0007
actual #2 vs paper #2
paper 0.9907 ±0.0007
paper 0.9907 ±0.0007 Δ at pub 0.0397
3
MPNN
0.9895 ±0.0006
This paper
11
GatedGCN
0.9855 ±0.0002
32
GIN
actual #32 vs paper #32
0.9833 ±0.0011
actual #32 vs paper #32
paper 0.9833 ±0.0011
prev best: Graph-Coupled Oscillator Networks (ICML 2022)
paper 0.9833 ±0.0011 Δ at pub 0.0110
86
GAT
actual #86 vs paper #119 33 places worse
0.9755 ±0.0003
best reported
actual #86 vs paper #119 33 places worse
paper 0.9594 ±0.0071
paper 0.9594 ±0.0071 Δ at pub 0.0161
95
GraphSAGE
0.9731 ±0.0010
121
ChebConv
0.9572 ±0.0074
This paper
126
MLP
0.9534 ±0.0014
135
GCN
actual #135 vs paper #136 1 place worse
0.9405 ±0.0005
best reported
actual #135 vs paper #136 1 place worse
paper 0.9209 ±0.0028
paper 0.9209 ±0.0028 Δ at pub 0.0196
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