ICML 2025

Beyond Topological Self-Explainable GNNs: A Formal Explainability Perspective

Steve Azzolin, Sagar Malhotra, Andrea Passerini, Stefano Teso

Main figure for Beyond Topological Self-Explainable GNNs: A Formal Explainability Perspective

Abstract

Self-Explainable Graph Neural Networks (SE-GNNs) are popular explainable-by-design GNNs, but their explanations'properties and limitations are not well understood. Our first contribution fills this gap by formalizing the explanations extracted by some popular SE-GNNs, referred to as Minimal Explanations (MEs), and comparing them to established notions of explanations, namely Prime Implicant (PI) and faithful explanations. Our analysis reveals that MEs match PI explanations for a restricted but significant family of tasks. In general, however, they can be less informative than PI explanations and are surprisingly misaligned with widely accepted notions of faithfulness. Although faithful and PI explanations are informative, they are intractable to find and we show that they can be prohibitively large. Given these observations, a natural choice is to augment SE-GNNs with alternative modalities of explanations taking care of SE-GNNs'limitations. To this end, we propose Dual-Channel GNNs that integrate a white-box rule extractor and a standard SE-GNN, adaptively combining both channels. Our experiments show that even a simple instantiation of Dual-Channel GNNs can recover succinct rules and perform on par or better than widely used SE-GNNs.

Benchmark Results

Tested on 2 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
8
GSAT
actual #8 vs paper #645 637 places worse
0.9637 ±0.0215
best reported
actual #8 vs paper #645 637 places worse
paper 0.7900 ±0.0200
14
DIR
actual #14 vs paper #661 647 places worse
0.9601 ±0.0224
best reported
actual #14 vs paper #661 647 places worse
paper 0.7800 ±0.0200
39
GIN
actual #39 vs paper #589 550 places worse
0.9330 ±0.0290
best reported
actual #39 vs paper #589 550 places worse
paper 0.8100 ±0.0200
paper 0.8100 ±0.0200 Δ at pub 0.1230
63
GCN
0.9220 ±0.0440
403
MLP
0.8660 ±0.0495
616
DC-SMGNN
0.8000 ±0.0200
This paper
647
DC-GISST
0.7900 ±0.0200
This paper
648
DC-GSAT
0.7900 ±0.0200
This paper
649
SMGNN
0.7900 ±0.0200
This paper
662
GISST
0.7800 ±0.0200
This paper
663
DC-DIR
0.7800 ±0.0400
This paper

MoleculeNet

#ModelROC-AUC ↑Paper
1
MAGPrompt+
0.9432 ±0.0238
2
CamS-LLaMA
0.9420
3
SE(3)-I MPPH
0.9400 ±0.0210
34
GIN
actual #34 vs paper #201 167 places worse
0.8875 ±0.0049
best reported
actual #34 vs paper #201 167 places worse
paper 0.6800 ±0.0300
38
GCN
0.8810 ±0.0360
114
GSAT
actual #114 vs paper #253 139 places worse
0.7155 ±0.0156
best reported
actual #114 vs paper #253 139 places worse
paper 0.6600 ±0.0200
158
DIR
actual #158 vs paper #282 124 places worse
0.6973 ±0.0154
best reported
actual #158 vs paper #282 124 places worse
paper 0.6400 ±0.0200
254
GISST
0.6600 ±0.0300
This paper
255
SMGNN
0.6600 ±0.0300
This paper
270
DC-GISST
0.6500 ±0.0200
This paper
271
DC-GSAT
0.6500 ±0.0300
This paper
272
DC-SMGNN
0.6500 ±0.0500
This paper
273
DC-DIR
0.6500 ±0.0200
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) Best today — OK at publication; today's leaderboard best is elsewhere