Gumbel-MPNN: Graph Rewiring with Gumbel-Softmax

Marcel Hoffmann, Lukas Galke Poech, A. Scherp

Main figure for Gumbel-MPNN: Graph Rewiring with Gumbel-Softmax

Abstract

Graph homophily has been considered an essential property for message-passing neural networks (MPNN) in node classification. Recent findings suggest that performance is more closely tied to the consistency of neighborhood class distributions. We demonstrate that the MPNN performance depends on the number of components of the overall neighborhood distribution within a class. By breaking down the classes into their neighborhood distribution components, we increase measures of neighborhood distribution informativeness but do not observe an improvement in MPNN performance. We propose a Gumbel-Softmax-based rewiring method that reduces deviations in neighborhood distributions. Our results show that our new method enhances neighborhood informativeness, handles long-range dependencies, mitigates oversquashing, and increases the classification performance of the MPNN. The code is available at.

Proposed method: Gumbel-MPNN

Benchmark Results

Tested on 7 datasets 18 baseline values reported too low

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

Classic

#ModelAccuracy ↑Paper
1
CNA
0.9575 ±0.0058
2
IS-GIB
0.9390 ±0.0187
3
EERM
0.9112 ±0.0145
35
GAT
actual #35 vs paper #124 89 places worse
0.8080 ±0.0026
best reported
actual #35 vs paper #124 89 places worse
paper 0.7643 ±0.0010
paper 0.7643 ±0.0010 Δ at pub 0.0437
44
GCN
actual #44 vs paper #131 87 places worse
0.8033 ±0.0088
best reported
actual #44 vs paper #131 87 places worse
paper 0.7610 ±0.0015
paper 0.7610 ±0.0015 Δ at pub 0.0423
61
GraphSAGE
actual #61 vs paper #130 69 places worse
0.7923 ±0.0053
best reported
actual #61 vs paper #130 69 places worse
paper 0.7612 ±0.0014
paper 0.7612 ±0.0014 Δ at pub 0.0311
131
SDRF with GCN
0.7612 ±0.0014
This paper
137
GCN with DropEdge
0.7599 ±0.0015
This paper
155
Gumbel-MPNN
0.7554 ±0.0017
This paper
259
SAGE
0.7361 ±0.0190
350
MLP
actual #350 vs paper #350
0.7289 ±0.0010
actual #350 vs paper #350
paper 0.7289 ±0.0010

Improvement within reported uncertainty; not highlighted.

paper 0.7289 ±0.0010 Δ at pub 0.0099

Heterophilic Graphs

#ModelAccuracy ↑Paper
1
DiGGR
0.4535 ±0.0353
2
TRIGON
0.4402 ±0.0028
3
DoG
0.4320 ±0.0120
42
MLP
actual #42 vs paper #161 119 places worse
0.4026 ±0.0108
best reported
actual #42 vs paper #161 119 places worse
paper 0.3650 ±0.0013
paper 0.3650 ±0.0013 Δ at pub 0.0376
68
GraphSAGE
actual #68 vs paper #145 77 places worse
0.3899 ±0.0085
best reported
actual #68 vs paper #145 77 places worse
paper 0.3679 ±0.0010
paper 0.3679 ±0.0010 Δ at pub 0.0220
128
Gumbel-MPNN
0.3713 ±0.0010
This paper
135
GCN
actual #135 vs paper #223 88 places worse
0.3690
best reported
actual #135 vs paper #223 88 places worse
paper 0.3521 ±0.0007
paper 0.3521 ±0.0007 Δ at pub 0.0169
182
GAT
actual #182 vs paper #236 54 places worse
0.3605 ±0.0035
best reported
actual #182 vs paper #236 54 places worse
paper 0.3491 ±0.0012
paper 0.3491 ±0.0012 Δ at pub 0.0114
226
SDRF with GCN
0.3515 ±0.0005
This paper
266
GIN
0.3410 ±0.0030
279
GCN with DropEdge
0.3359 ±0.0010
This paper

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
actual #26 vs paper #82 56 places worse
0.9106 ±0.0027
best reported
actual #26 vs paper #82 56 places worse
paper 0.8178 ±0.0006
paper 0.8178 ±0.0006 Δ at pub 0.0928
64
SAGE
0.8574 ±0.0067
77
GCN
actual #77 vs paper #97 20 places worse
0.8272 ±0.0082
best reported
actual #77 vs paper #97 20 places worse
paper 0.7882 ±0.0009
paper 0.7882 ±0.0009 Δ at pub 0.0390
79
Gumbel-MPNN
0.8223 ±0.0007
This paper
83
GAT
actual #83 vs paper #83
0.8145 ±0.0009
actual #83 vs paper #83
paper 0.8145 ±0.0009
paper 0.8145 ±0.0009 Δ at pub 0.0058
85
SDRF with GCN
0.8060 ±0.0007
This paper
101
GCN with DropEdge
0.7826 ±0.0011
This paper
135
MLP
actual #135 vs paper #140 5 places worse
0.6665 ±0.0047
best reported
actual #135 vs paper #140 5 places worse
paper 0.6588 ±0.0004
paper 0.6588 ±0.0004 Δ at pub 0.0077
#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
14
GAT
actual #14 vs paper #84 70 places worse
0.5056 ±0.0006
actual #14 vs paper #84 70 places worse
paper 0.5056 ±0.0006

Improvement within reported uncertainty; not highlighted.

paper 0.5056 ±0.0006 Δ at pub 0.0028 Δ today 0.0503
15
GraphSAGE
actual #15 vs paper #83 68 places worse
0.5540 ±0.0020
best reported
actual #15 vs paper #83 68 places worse
paper 0.5061 ±0.0010
24
GCN
actual #24 vs paper #98 74 places worse
0.5411 ±0.0034
best reported
actual #24 vs paper #98 74 places worse
paper 0.4965 ±0.0013
84
MLP
actual #84 vs paper #134 50 places worse
0.5058
best reported
actual #84 vs paper #134 50 places worse
paper 0.4668 ±0.0013
paper 0.4668 ±0.0013 Δ at pub 0.0390
91
Gumbel-MPNN
0.5008 ±0.0006
This paper
96
GCN with DropEdge
0.4984 ±0.0013
This paper
158
SDRF with GCN
0.4403 ±0.0018
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
36
GAT
actual #36 vs paper #55 19 places worse
0.9238 ±0.0009
actual #36 vs paper #55 19 places worse
paper 0.9238 ±0.0009

Improvement within reported uncertainty; not highlighted.

paper 0.9238 ±0.0009 Δ at pub 0.0037 Δ today 0.0153
42
GraphSAGE
actual #42 vs paper #42
0.9358 ±0.0005
actual #42 vs paper #42
paper 0.9358 ±0.0005

Improvement within reported uncertainty; not highlighted.

paper 0.9358 ±0.0005 Δ at pub 0.0007
46
SAGE
0.9351 ±0.0057
68
GCN
actual #68 vs paper #68
0.9150 ±0.0006
actual #68 vs paper #68
paper 0.9150 ±0.0006
paper 0.9150 ±0.0006 Δ at pub 0.0175
70
Gumbel-MPNN
0.9118 ±0.0013
This paper
86
GCN with DropEdge
0.8995 ±0.0007
This paper
87
SDRF with GCN
0.8993 ±0.0006
This paper
156
MLP
actual #156 vs paper #160 4 places worse
0.5099 ±0.0147
best reported
actual #156 vs paper #160 4 places worse
paper 0.5038 ±0.0012
best at pub: Evolving Computation Graphs (ICML 2023)

Difference within reported uncertainty; not counted as underperformance.

paper 0.5038 ±0.0012 Δ at pub 0.0051 Δ today 0.0061
#ModelROC-AUC ↑Paper
1
Polynormer-r
0.8591 ±0.0074
2
DC-GNN
0.8588 ±0.0081
3
TANGO-GPS
0.8566 ±0.0101
28
GAT
actual #28 vs paper #85 57 places worse
0.8443 ±0.0100
best reported
actual #28 vs paper #85 57 places worse
paper 0.8099 ±0.0017
paper 0.8099 ±0.0017 Δ at pub 0.0344
50
GCN
actual #50 vs paper #88 38 places worse
0.8364 ±0.0067
best reported
actual #50 vs paper #88 38 places worse
paper 0.8075 ±0.0012
paper 0.8075 ±0.0012 Δ at pub 0.0289 Δ today 0.0289
77
GraphSAGE
actual #77 vs paper #93 16 places worse
0.8243 ±0.0044
best reported
actual #77 vs paper #93 16 places worse
paper 0.8016 ±0.0012
paper 0.8016 ±0.0012 Δ at pub 0.0227 Δ today 0.0227
76
SAGE
0.8243 ±0.0044
81
Gumbel-MPNN
0.8156 ±0.0041
This paper
82
GCN with DropEdge
0.8149 ±0.0011
This paper
86
SDRF with GCN
0.8090 ±0.0011
This paper
139
MLP
actual #139 vs paper #139
0.7362 ±0.0020
actual #139 vs paper #139
paper 0.7362 ±0.0020
prev best: Evolving Computation Graphs (ICML 2023)

Improvement within reported uncertainty; not highlighted.

paper 0.7362 ±0.0020 Δ at pub 0.0067
#ModelROC-AUC ↑Paper
1
NID_GAT
0.9703 ±0.0002
2
NID_GCN
0.9685 ±0.0010
3
UniGAP
0.8421 ±0.0080
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 0.7607 ±0.0024
26
GAT
actual #26 vs paper #88 62 places worse
0.7835 ±0.0116
best reported
actual #26 vs paper #88 62 places worse
paper 0.7254 ±0.0010
paper 0.7254 ±0.0010 Δ at pub 0.0581
46
GraphSAGE
actual #46 vs paper #73 27 places worse
0.7721 ±0.0130
best reported
actual #46 vs paper #73 27 places worse
paper 0.7538 ±0.0009

Difference within reported uncertainty; not counted as underperformance.

paper 0.7538 ±0.0009 Δ at pub 0.0183
55
Gumbel-MPNN
0.7661 ±0.0012
This paper
58
SAGE
0.7644 ±0.0062
96
MLP
actual #96 vs paper #96
0.7082 ±0.0010
actual #96 vs paper #96
paper 0.7082 ±0.0010
prev best: Evolving Computation Graphs (ICML 2023)

Improvement within reported uncertainty; not highlighted.

paper 0.7082 ±0.0010 Δ at pub 0.0048
143
SDRF with GCN
0.5716 ±0.0014
This paper
146
GCN with DropEdge
0.5592 ±0.0011
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 Best today — OK at publication; today's leaderboard best is elsewhere