ICML 2021

GRAND: Graph Neural Diffusion

B. Chamberlain, J. Rowbottom, Maria I. Gorinova, Stefan Webb, Emanuele Rossi, M. Bronstein

Main figure for GRAND: Graph Neural Diffusion

Abstract

We present Graph Neural Diffusion (GRAND) that approaches deep learning on graphs as a continuous diffusion process and treats Graph Neural Networks (GNNs) as discretisations of an underlying PDE. In our model, the layer structure and topology correspond to the discretisation choices of temporal and spatial operators. Our approach allows a principled development of a broad new class of GNNs that are able to address the common plights of graph learning models such as depth, oversmoothing, and bottlenecks. Key to the success of our models are stability with respect to perturbations in the data and this is addressed for both implicit and explicit discretisation schemes. We develop linear and nonlinear versions of GRAND, which achieve competitive results on many standard graph benchmarks.

Benchmark Results

Tested on 3 datasets 4 baseline values reported too low

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

Classic

#ModelAccuracy ↑Paper
1
GraphSAGE+CNA
0.9418 ±0.0033
2
GCN+CNA
0.9366 ±0.0048
3
TransformerConv
0.9350 ±0.0058
21
GCN
actual #21 vs paper #536 515 places worse
0.9004
best reported
actual #21 vs paper #536 515 places worse
paper 0.8190 ±0.0080
paper 0.8190 ±0.0080 Δ at pub 0.0527 Δ today 0.0814
39
SAGE
0.8911 ±0.0012
44
GAT
actual #44 vs paper #439 395 places worse
0.8897 ±0.0014
best reported
actual #44 vs paper #439 395 places worse
paper 0.8280 ±0.0050
paper 0.8280 ±0.0050 Δ at pub 0.0610 Δ today 0.0617
240
GRAND-l
0.8470 ±0.0060
This paper
283
CGNN
actual #283 vs paper #558 275 places worse
0.8420 ±0.0100
best reported
actual #283 vs paper #558 275 places worse
paper 0.8170 ±0.0070
best at pub: Continuous Graph Neural Networks (ICML 2019)
paper 0.8170 ±0.0070 Δ at pub 0.0250
317
GDE
0.8380 ±0.0050
This paper
349
GRAND-nl
0.8360 ±0.0050
This paper
393
GODE
0.8330 ±0.0030
This paper
508
MoNet
actual #508 vs paper #508
0.8220 ±0.0070
actual #508 vs paper #508
paper 0.8220 ±0.0070

Improvement within reported uncertainty; not highlighted.

paper 0.8220 ±0.0070 Δ at pub 0.0024
637
AdaLanczos
0.8040 ±0.0110
This paper
676
Lanczos
0.7950 ±0.0180
This paper
724
MLP
0.7768
731
GS-maxpool
0.7740 ±0.0100
This paper
#ModelAccuracy ↑Paper
1
CNA
0.9575 ±0.0058
2
IS-GIB
0.9390 ±0.0187
3
EERM
0.9112 ±0.0145
44
GCN
0.8033 ±0.0088
350
MLP
0.7289 ±0.0010
391
GDE
0.7250 ±0.0050
This paper
411
GODE
0.7240 ±0.0060
This paper
590
CGNN
actual #590 vs paper #680 90 places worse
0.7050 ±0.0123
best reported
actual #590 vs paper #680 90 places worse
paper 0.6810 ±0.0120
paper 0.6810 ±0.0120 Δ today 0.0240
665
AdaLanczos
0.6870 ±0.0100
This paper
745
Lanczos
0.6620 ±0.0190
This paper
#ModelAccuracy ↑Paper
1
LGTL
0.9518 ±0.0011
2
MixHop (LO)
0.9513 ±0.0038
3
GraphSAGE (LO)
0.9511 ±0.0036
18
GCN
actual #18 vs paper #585 567 places worse
0.9296 ±0.0015
best reported
actual #18 vs paper #585 567 places worse
paper 0.7900 ±0.0050
116
SAGE
0.8881 ±0.0015
210
MLP
0.8690 ±0.0074
372
GRAND-nl-rw
0.8100 ±0.0040
This paper
412
GRAND-l
0.8040 ±0.0040
This paper
430
CGNN
0.8020 ±0.0030
This paper
440
GODE
0.8010 ±0.0030
This paper
459
GDE
0.7990 ±0.0030
This paper
483
GRAND-nl
0.7970 ±0.0030
This paper
654
Lanczos
0.7830 ±0.0030
This paper
670
AdaLanczos
0.7810 ±0.0040
This paper
754
GS-maxpool
0.7660 ±0.0080
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