On Vanishing Gradients, Over-Smoothing, and Over-Squashing in GNNs: Bridging Recurrent and Graph Learning

Alvaro Arroyo, Alessio Gravina, Benjamin Gutteridge, Federico Barbero, C. Gallicchio, Xiaowen Dong, Michael M. Bronstein, Pierre Vandergheynst

Main figure for On Vanishing Gradients, Over-Smoothing, and Over-Squashing in GNNs: Bridging Recurrent and Graph Learning

Abstract

Graph Neural Networks (GNNs) are models that leverage the graph structure to transmit information between nodes, typically through the message-passing operation. While widely successful, this approach is well known to suffer from the over-smoothing and over-squashing phenomena, which result in representational collapse as the number of layers increases and insensitivity to the information contained at distant and poorly connected nodes, respectively. In this paper, we present a unified view of these problems through the lens of vanishing gradients, using ideas from linear control theory for our analysis. We propose an interpretation of GNNs as recurrent models and empirically demonstrate that a simple state-space formulation of a GNN effectively alleviates over-smoothing and over-squashing at no extra trainable parameter cost. Further, we show theoretically and empirically that (i) GNNs are by design prone to extreme gradient vanishing even after a few layers; (ii) Over-smoothing is directly related to the mechanism causing vanishing gradients; (iii) Over-squashing is most easily alleviated by a combination of graph rewiring and vanishing gradient mitigation. We believe our work will help bridge the gap between the recurrent and graph neural network literature and will unlock the design of new deep and performant GNNs.

Benchmark Results

Tested on 7 datasets 1 baseline value reported too low

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

LRGB

#ModelMAE ↓Paper
1
GCN
0.2421 ±0.0016
2
IPR-MPNN
0.2422 ±0.0007
3
TANGO-GPS
0.2422 ±0.0014
5
GIN
0.2429 ±0.0019
27
GRED
actual #27 vs paper #90 63 places worse
0.2455 ±0.0013
best reported
actual #27 vs paper #90 63 places worse
paper 0.2503 ±0.0019
paper 0.2503 ±0.0019 Δ at pub 0.0048
136
kGCN-SSM
actual #136 vs paper #162 26 places worse
0.2581 ±0.0003
best reported
actual #136 vs paper #162 26 places worse
paper 0.2701 ±0.0007
paper 0.2701 ±0.0007 Δ today 0.0120
201
MLP
0.4351 ±0.0008
#ModelAP ↑Paper
1
S^2GCN
0.7311 ±0.0066
2
S4G
0.7293 ±0.0004
3
BuNN
0.7276 ±0.0065
4
GCN
0.7261 ±0.0011
8
kGCN-SSM
0.7212 ±0.0027
This paper
21
GRED
0.7085 ±0.0027
This paper
181
MLP
0.4060 ±0.0021

Heterophily Benchmark

#ModelAccuracy ↑Paper
1
Dir-Poly
0.9451 ±0.0022
2
D-CDE
0.9387 ±0.0041
3
LargeScaleNet
0.9358 ±0.0024
26
GraphSAGE
0.9106 ±0.0027
45
GCN-SSM (Optimal L)
0.8837 ±0.0060
This paper
77
GCN
actual #77 vs paper #113 36 places worse
0.8272 ±0.0082
best reported
actual #77 vs paper #113 36 places worse
paper 0.7369 ±0.0074
paper 0.7369 ±0.0074 Δ at pub 0.0903
135
MLP
0.6665 ±0.0047
#ModelAccuracy ↑Paper
1
UniGAP
0.6375 ±0.0110
2
H2GCN + HalfHop
0.5961 ±0.0100
3
GraphSAGE + HalfHop
0.5897 ±0.0150
12
SAGE
0.5569 ±0.0023
24
GCN
actual #24 vs paper #125 101 places worse
0.5411 ±0.0034
best reported
actual #24 vs paper #125 101 places worse
paper 0.4770 ±0.0063
65
GCN-SSM (Optimal L)
0.5172 ±0.0033
This paper
84
MLP
0.5058
#ModelROC-AUC ↑Paper
1
BuNN
0.9899 ±0.0016
2
DC-GNN
0.9850 ±0.0021
3
Tango -GPS
0.9839 ±0.0054
16
GCN-SSM (Optimal L)
0.9602 ±0.0052
This paper
42
GraphSAGE
0.9358 ±0.0005
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 today 0.0175
156
MLP
0.5099 ±0.0147

Algorithmic Graph Tasks

#ModelMSE ↓Paper
1
TANGO-GPS
-5.5263 ±0.0838
2
TANGO-GatedGCN
-5.0626 ±0.0742
3
PH-DGN
-4.2993 ±0.0721
This paper
4
GCN-SSM + k-hop
-3.6044 ±0.0291
This paper
5
GPS
-3.5990 ±0.1949
This paper
6
GCN-SSM + eig(Λ)≈ 1
-3.5928 ±0.1026
This paper
7
SWAN
-3.5425 ±0.0830
This paper
8
GatedGCN
-3.2610 ±0.0514
9
ADGN
-3.2417 ±0.0751
This paper
11
GCN-SSM
-2.8206 ±0.5654
This paper
12
DRew-GCN + delay
-1.6023 ±0.0078
This paper
13
DRew-GCN
-1.5905 ±0.0034
This paper
14
GraphCON
-1.3836 ±0.0092
This paper
15
GCNII
-1.1329 ±0.0135
This paper
16
GIN
-0.5408 ±0.4193
This paper
17
DGC
-0.1483 ±0.0231
This paper
18
GRAND
-0.0942 ±0.3897
This paper
19
GraphSAGE
0.2863 ±0.1843
This paper
20
GAT
0.6951 ±0.1499
This paper
21
GCN
0.9499 ±0.0001
This paper
#ModelMSE ↓Paper
1
GCN-SSM + k-hop
-4.2652 ±0.1776
This paper
2
MP-SSM
-2.9724 ±0.0271
3
GCN-SSM + eig(Lambda) approx 1
-2.2583 ±0.0085
This paper
4
GCN-SSM
-2.2446 ±0.0027
This paper
5
DRew-GCN
-2.1004 ±0.0256
This paper
6
DRew-GCN + delay
-2.0291 ±0.0240
This paper
7
PH-DGN
-0.9348 ±0.2097
This paper
8
SWAN
-0.0739 ±0.2190
This paper
9
ADGN
0.4296 ±0.1003
This paper
11
GPS
0.6077 ±0.0282
This paper
12
GRAND
0.6602 ±0.1393
This paper
13
GraphCON
0.6833 ±0.0074
This paper
14
GCNII
0.7640 ±0.0355
This paper
15
GraphSAGE
0.7863 ±0.0207
This paper
16
GAT
0.7909 ±0.0222
This paper
17
DGC
0.8261 ±0.0032
This paper
18
GCN
0.8468 ±0.0028
This paper
19
GIN
0.9504 ±0.0007
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 today — OK at publication; today's leaderboard best is elsewhere