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Graph Neural Networks (GNNs) have emerged as a promising tool to handle data exhibiting an irregular structure. However, most GNN architectures perform well on homophilic datasets, where the labels of neighboring nodes are likely to be the…

Machine Learning · Computer Science 2024-12-03 Victor M. Tenorio , Madeline Navarro , Samuel Rey , Santiago Segarra , Antonio G. Marques

Graph Neural Networks (GNNs), which generalize the deep neural networks to graph-structured data, have achieved great success in modeling graphs. However, as an extension of deep learning for graphs, GNNs lack explainability, which largely…

Machine Learning · Computer Science 2021-08-30 Enyan Dai , Suhang Wang

Graph Neural Networks (GNNs) have emerged as a dominant approach in graph representation learning, yet they often struggle to capture consistent similarity relationships among graphs. While graph kernel methods such as the Weisfeiler-Lehman…

Machine Learning · Computer Science 2024-12-12 Xuyuan Liu , Yinghao Cai , Qihui Yang , Yujun Yan

We analyze the performance of graph neural network (GNN) architectures from the perspective of random graph theory. Our approach promises to complement existing lenses on GNN analysis, such as combinatorial expressive power and worst-case…

Machine Learning · Computer Science 2023-10-12 Drake Brown , Trevor Garrity , Kaden Parker , Jason Oliphant , Stone Carson , Cole Hanson , Zachary Boyd

We demonstrate a declarative differentiable programming framework based on the language of Lifted Relational Neural Networks, where small parameterized logic programs are used to encode relational learning scenarios. When presented with…

Machine Learning · Computer Science 2021-10-22 Gustav Sourek , Filip Zelezny , Ondrej Kuzelka

The invariance to permutations of the adjacency matrix, i.e., graph isomorphism, is an overarching requirement for Graph Neural Networks (GNNs). Conventionally, this prerequisite can be satisfied by the invariant operations over node…

Machine Learning · Computer Science 2022-05-31 Zhongyu Huang , Yingheng Wang , Chaozhuo Li , Huiguang He

Predicting interactions between structured entities lies at the core of numerous tasks such as drug regimen and new material design. In recent years, graph neural networks have become attractive. They represent structured entities as graphs…

Machine Learning · Computer Science 2020-04-21 Nuo Xu , Pinghui Wang , Long Chen , Jing Tao , Junzhou Zhao

Graph Neural Networks (GNNs) and their message passing framework that leverages both structural and feature information, have become a standard method for solving graph-based machine learning problems. However, these approaches still…

Machine Learning · Computer Science 2024-11-20 Simon Delarue , Thomas Bonald , Tiphaine Viard

A common problem of classical neural network architectures is that additional information or expert knowledge cannot be naturally integrated into the learning process. To overcome this limitation, we propose a two-step approach consisting…

Machine Learning · Computer Science 2024-06-17 Florian Seiffarth

The $k$-dimensional Weisfeiler-Leman algorithm ($k$-WL) is a very useful combinatorial tool in graph isomorphism testing. We address the applicability of $k$-WL to recognition of graph properties. Let $G$ be an input graph with $n$…

Combinatorics · Mathematics 2020-07-31 Frank Fuhlbrück , Johannes Köbler , Ilia Ponomarenko , Oleg Verbitsky

Neural networks are often represented as graphs of connections between neurons. However, despite their wide use, there is currently little understanding of the relationship between the graph structure of the neural network and its…

Machine Learning · Computer Science 2020-08-28 Jiaxuan You , Jure Leskovec , Kaiming He , Saining Xie

Graph Neural Networks (GNNs) have achieved much success on graph-structured data. In light of this, there have been increasing interests in studying their expressive power. One line of work studies the capability of GNNs to approximate…

Machine Learning · Computer Science 2023-02-14 Zhengdao Chen , Soledad Villar , Lei Chen , Joan Bruna

Graph is an usual representation of relational data, which are ubiquitous in manydomains such as molecules, biological and social networks. A popular approach to learningwith graph structured data is to make use of graph kernels, which…

Machine Learning · Computer Science 2022-08-02 Dai Hai Nguyen , Canh Hao Nguyen , Hiroshi Mamitsuka

Graph Neural Networks (GNNs) address two key challenges in applying deep learning to graph-structured data: they handle varying size input graphs and ensure invariance under graph isomorphism. While GNNs have demonstrated broad…

Artificial Intelligence · Computer Science 2026-02-20 Bernardo Cuenca Grau , Eva Feng , Przemysław Andrzej Wałęga

Graph Neural Networks (GNNs) have achieved remarkable success in various applications, but their performance can be sensitive to specific data properties of the graph datasets they operate on. Current literature on understanding the…

Machine Learning · Computer Science 2023-10-31 Ting Wei Li , Qiaozhu Mei , Jiaqi Ma

Graphs have a superior ability to represent relational data, like chemical compounds, proteins, and social networks. Hence, graph-level learning, which takes a set of graphs as input, has been applied to many tasks including comparison,…

Machine Learning · Computer Science 2023-05-26 Zhenyu Yang , Ge Zhang , Jia Wu , Jian Yang , Quan Z. Sheng , Shan Xue , Chuan Zhou , Charu Aggarwal , Hao Peng , Wenbin Hu , Edwin Hancock , Pietro Liò

Real data collected from different applications that have additional topological structures and connection information are amenable to be represented as a weighted graph. Considering the node labeling problem, Graph Neural Networks (GNNs)…

Social and Information Networks · Computer Science 2020-02-06 Xiaoxiao Li , Joao Saude

Graph neural networks (GNNs) are effective machine learning models for various graph learning problems. Despite their empirical successes, the theoretical limitations of GNNs have been revealed recently. Consequently, many GNN models have…

Machine Learning · Computer Science 2020-10-19 Ryoma Sato

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of…

Machine Learning · Computer Science 2024-01-02 Derek Lim , Haggai Maron , Marc T. Law , Jonathan Lorraine , James Lucas

Graph Neural Networks (GNNs) often struggle with heterophilic data, where connected nodes may have dissimilar labels, as they typically assume homophily and rely on local message passing. To address this, we propose creating alternative…

Machine Learning · Computer Science 2025-06-11 Victor M. Tenorio , Madeline Navarro , Samuel Rey , Santiago Segarra , Antonio G. Marques