NeurIPS 2024

TopER: Topological Embeddings in Graph Representation Learning

Astrit Tola, F. M. Taiwo, C. Akcora, B. Coskunuzer

Main figure for TopER: Topological Embeddings in Graph Representation Learning

Abstract

Graph embeddings play a critical role in graph representation learning, allowing machine learning models to explore and interpret graph-structured data. However, existing methods often rely on opaque, high-dimensional embeddings, limiting interpretability and practical visualization. In this work, we introduce Topological Evolution Rate (TopER), a novel, low-dimensional embedding approach grounded in topological data analysis. TopER simplifies a key topological approach, Persistent Homology, by calculating the evolution rate of graph substructures, resulting in intuitive and interpretable visualizations of graph data. This approach not only enhances the exploration of graph datasets but also delivers competitive performance in graph clustering and classification tasks. Our TopER-based models achieve or surpass state-of-the-art results across molecular, biological, and social network datasets in tasks such as classification, clustering, and visualization.

Proposed method: TopER

Benchmark Results

Tested on 2 datasets 1 baseline value 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
39
GIN
0.9330 ±0.0290
53
SoTA
0.9263 ±0.0258
This paper
121
TopER
0.9099 ±0.0664
This paper
239
DiffPool
actual #239 vs paper #640 401 places worse
0.8940 ±0.0460
best reported
actual #239 vs paper #640 401 places worse
paper 0.7922 ±0.0102
paper 0.7922 ±0.0102 Δ at pub 0.1018
403
MLP
0.8660 ±0.0495
#ModelAccuracy ↑Paper
1
MSH-GNN
0.9410 ±0.0330
2
GRDL
0.8260 ±0.0120
3
GMN
0.8225
32
GIN
0.7880 ±0.0410
149
MLP
0.7600 ±0.0320
286
TopER
0.7458 ±0.0392
This paper
315
PH
0.7400 ±0.0040
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)