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We consider a hierarchy of graph invariants that naturally extends the spectral invariants defined by F\"urer (Lin. Alg. Appl. 2010) based on the angles formed by the set of standard basis vectors and their projections onto eigenspaces of…

Computational Complexity · Computer Science 2025-05-06 V. Arvind , Frank Fuhlbrück , Johannes Köbler , Oleg Verbitsky

The Weisfeiler-Leman (WL) algorithm is a well-known combinatorial procedure for detecting symmetries in graphs and it is widely used in graph-isomorphism tests. It proceeds by iteratively refining a colouring of vertex tuples. The number of…

Discrete Mathematics · Computer Science 2021-07-01 Martin Grohe , Sandra Kiefer

In these lecture notes, we first recall the connection between graph neural networks, Weisfeiler-Lehman tests and logics such as first-order logic and graded modal logic. We then present a modal logic in which counting modalities appear in…

Logic in Computer Science · Computer Science 2025-10-14 François Schwarzentruber

The spectrum of the normalized graph Laplacian yields a very comprehensive set of invariants of a graph. In order to understand the information contained in those invariants better, we systematically investigate the behavior of this…

Combinatorics · Mathematics 2012-10-19 Anirban Banerjee , Jürgen Jost

The aim of this paper is to propose a novel framework to infer the sheaf Laplacian, including the topology of a graph and the restriction maps, from a set of data observed over the nodes of a graph. The proposed method is based on sheaf…

Signal Processing · Electrical Eng. & Systems 2025-02-03 Leonardo Di Nino , Sergio Barbarossa , Paolo Di Lorenzo

Knowledge graphs, modeling multi-relational data, improve numerous applications such as question answering or graph logical reasoning. Many graph neural networks for such data emerged recently, often outperforming shallow architectures.…

Machine Learning · Computer Science 2022-12-01 Pablo Barcelo , Mikhail Galkin , Christopher Morris , Miguel Romero Orth

In recent years, Graph Neural Network (GNN) has bloomly progressed for its power in processing graph-based data. Most GNNs follow a message passing scheme, and their expressive power is mathematically limited by the discriminative ability…

Machine Learning · Computer Science 2021-04-06 Alan J. X. Guo , Qing-Hu Hou , Ou Wu

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

Machine Learning · Computer Science 2019-03-08 Qi Liu , Miltiadis Allamanis , Marc Brockschmidt , Alexander L. Gaunt

We introduce an unsupervised graph embedding that trades off local node similarity and connectivity, and global structure. The embedding is based on a generalized graph Laplacian, whose eigenvectors compactly capture both network structure…

Machine Learning · Computer Science 2020-10-01 Shay Deutsch , Stefano Soatto

Graph spectral analysis can yield meaningful embeddings of graphs by providing insight into distributed features not directly accessible in nodal domain. Recent efforts in graph signal processing have proposed new decompositions-e.g., based…

Machine Learning · Computer Science 2019-03-07 Miljan Petrović , Thomas A. W. Bolton , Maria Giulia Preti , Raphaël Liégeois , Dimitri Van De Ville

Graph neural networks (GNN) have shown great advantages in many graph-based learning tasks but often fail to predict accurately for a task-based on sets of nodes such as link/motif prediction and so on. Many works have recently proposed to…

Machine Learning · Computer Science 2022-06-24 Haorui Wang , Haoteng Yin , Muhan Zhang , Pan Li

The isomorphism problem is a fundamental problem in network analysis, which involves capturing both low-order and high-order structural information. In terms of extracting low-order structural information, graph isomorphism algorithms…

Data Structures and Algorithms · Computer Science 2023-07-28 Yifan Feng , Jiashu Han , Shihui Ying , Yue Gao

Cycles are fundamental elements in graph-structured data and have demonstrated their effectiveness in enhancing graph learning models. To encode such information into a graph learning framework, prior works often extract a summary quantity,…

Machine Learning · Computer Science 2023-12-01 Zuoyu Yan , Tengfei Ma , Liangcai Gao , Zhi Tang , Chao Chen , Yusu Wang

Graph machine learning has been widely explored in various domains, such as community detection, transaction analysis, and recommendation systems. In these applications, anomaly detection plays an important role. Recently, studies have…

Machine Learning · Computer Science 2025-11-21 Wei Herng Choong , Jixing Liu , Ching-Yu Kao , Philip Sperl

Graph Transformers are popular neural networks that extend the well-known Transformer architecture to the graph domain. These architectures operate by applying self-attention on graph nodes and incorporating graph structure through the use…

Machine Learning · Computer Science 2025-02-04 Linus Bao , Emily Jin , Michael Bronstein , İsmail İlkan Ceylan , Matthias Lanzinger

In recent years, algorithms and neural architectures based on the Weisfeiler--Leman algorithm, a well-known heuristic for the graph isomorphism problem, have emerged as a powerful tool for machine learning with graphs and relational data.…

Graph Neural Networks (GNNs) traditionally employ a message-passing mechanism that resembles diffusion over undirected graphs, which often leads to homogenization of node features and reduced discriminative power in tasks such as node…

Machine Learning · Computer Science 2025-03-04 Seong Ho Pahng , Sahand Hormoz

In recent years, algorithms and neural architectures based on the Weisfeiler-Leman algorithm, a well-known heuristic for the graph isomorphism problem, emerged as a powerful tool for (supervised) machine learning with graphs and relational…

Machine Learning · Computer Science 2021-11-23 Christopher Morris , Matthias Fey , Nils M. Kriege

The lack of anisotropic kernels in graph neural networks (GNNs) strongly limits their expressiveness, contributing to well-known issues such as over-smoothing. To overcome this limitation, we propose the first globally consistent…

Machine Learning · Computer Science 2021-04-09 Dominique Beaini , Saro Passaro , Vincent Létourneau , William L. Hamilton , Gabriele Corso , Pietro Liò

Graph Neural Networks (GNNs) are effective tools for graph representation learning. Most GNNs rely on a recursive neighborhood aggregation scheme, named message passing, thereby their theoretical expressive power is limited to the…

Machine Learning · Computer Science 2023-09-19 Dingmin Wang , Shengchao Liu , Hanchen Wang , Bernardo Cuenca Grau , Linfeng Song , Jian Tang , Song Le , Qi Liu