Related papers: Survey on Generalization Theory for Graph Neural N…

Message Passing Neural Networks (MPNNs) hold a key position in machine learning on graphs, but they struggle with unintended behaviors, such as over-smoothing and over-squashing, due to irregular data structures. The observation and…

Graph neural networks (GNNs) have attracted considerable attention from the research community. It is well established that GNNs are usually roughly divided into spatial and spectral methods. Despite that spectral GNNs play an important…

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

Graph Neural Networks (GNNs) have gained popularity in various learning tasks, with successful applications in fields like molecular biology, transportation systems, and electrical grids. These fields naturally use graph data, benefiting…

We address two fundamental questions about graph neural networks (GNNs). First, we prove that several important graph properties cannot be computed by GNNs that rely entirely on local information. Such GNNs include the standard message…

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the…

Message passing neural networks (MPNNs) learn the representation of graph-structured data based on graph original information, including node features and graph structures, and have shown astonishing improvement in node classification…

In this paper, we study the generalization capabilities of geometric graph neural networks (GNNs). We consider GNNs over a geometric graph constructed from a finite set of randomly sampled points over an embedded manifold with topological…

Message passing neural networks (MPNNs) operate on graphs by exchanging information between neigbouring nodes. MPNNs have been successfully applied to various node-, edge-, and graph-level tasks in areas like molecular science, computer…

Graph neural network have achieved impressive results in predicting molecular properties, but they do not directly account for local and hidden structures in the graph such as functional groups and molecular geometry. At each propagation…

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

Despite the celebrated popularity of Graph Neural Networks (GNNs) across numerous applications, the ability of GNNs to generalize remains less explored. In this work, we propose to study the generalization of GNNs through a novel…

Graph Neural Networks (GNNs) have become the leading paradigm for learning on (static) graph-structured data. However, many real-world systems are dynamic in nature, since the graph and node/edge attributes change over time. In recent…

A theoretical performance analysis of the graph neural network (GNN) is presented. For classification tasks, the neural network approach has the advantage in terms of flexibility that it can be employed in a data-driven manner, whereas…

Graph neural networks (GNNs) are quickly becoming the standard approach for learning on graph structured data across several domains, but they lack transparency in their decision-making. Several perturbation-based approaches have been…

Graph Neural Networks (GNNs) are powerful tools for learning on structured data, yet the relationship between their expressivity and predictive performance remains unclear. We introduce a family of premetrics that capture different degrees…

Graphs are a powerful data structure to represent relational data and are widely used to describe complex real-world data structures. Probabilistic Graphical Models (PGMs) have been well-developed in the past years to mathematically model…

Given graphs as input, Graph Neural Networks (GNNs) support the inference of nodes, edges, attributes, or graph properties. Graph Rewriting investigates the rule-based manipulation of graphs to model complex graph transformations. We…

The study of Graph Neural Networks has received considerable interest in the past few years. By extending deep learning to graph-structured data, GNNs can solve a diverse set of tasks in fields including social science, chemistry, and…