Related papers: GemNet: Universal Directional Graph Neural Network…

Graph Convolutional Neural Networks (GCNNs) are generalizations of CNNs to graph-structured data, in which convolution is guided by the graph topology. In many cases where graphs are unavailable, existing methods manually construct graphs…

Incorporating inductive biases into ML models is an active area of ML research, especially when ML models are applied to data about the physical world. Equivariant Graph Neural Networks (GNNs) have recently become a popular method for…

Functional groups (FGs) are molecular substructures that are served as a foundation for analyzing and predicting chemical properties of molecules. Automatic discovery of FGs will impact various fields of research, including medicinal…

Convolution Neural Networks on Graphs are important generalization and extension of classical CNNs. While previous works generally assumed that the graph structures of samples are regular with unified dimensions, in many applications, they…

Graph classification is a challenging problem owing to the difficulty in quantifying the similarity between graphs or representing graphs as vectors, though there have been a few methods using graph kernels or graph neural networks (GNNs).…

Graph Neural Networks (GNNs), a generalization of neural networks to graph-structured data, are often implemented using message passes between entities of a graph. While GNNs are effective for node classification, link prediction and graph…

In the last decade or so, we have witnessed deep learning reinvigorating the machine learning field. It has solved many problems in the domains of computer vision, speech recognition, natural language processing, and various other tasks…

The prevalence of graph-based data has spurred the rapid development of graph neural networks (GNNs) and related machine learning algorithms. Yet, despite the many datasets naturally modeled as directed graphs, including citation, website,…

Graph neural networks (GNNs) have gained traction in high-energy physics (HEP) for their potential to improve accuracy and scalability. However, their resource-intensive nature and complex operations have motivated the development of…

This study explores the potential of graph neural networks (GNNs) to enhance semantic segmentation across diverse image modalities. We evaluate the effectiveness of a novel GNN-based U-Net architecture on three distinct datasets: PascalVOC,…

In recent years, there has been a growing interest in mapping data from different domains to graph structures. Among others, neural network models such as the multi-layer perceptron (MLP) can be modeled as graphs. In fact, MLPs can be…

Graph neural networks (GNNs) are among the most powerful tools in deep learning. They routinely solve complex problems on unstructured networks, such as node classification, graph classification, or link prediction, with high accuracy.…

Interest has been rising lately towards methods representing data in non-Euclidean spaces, e.g. hyperbolic or spherical, that provide specific inductive biases useful for certain real-world data properties, e.g. scale-free, hierarchical or…

Molecular sciences address a wide range of problems involving molecules of different types and sizes and their complexes. Recently, geometric deep learning, especially Graph Neural Networks, has shown promising performance in molecular…

Supervised learning with deep models has tremendous potential for applications in materials science. Recently, graph neural networks have been used in this context, drawing direct inspiration from models for molecules. However, materials…

Message-passing neural networks (MPNNs) have been successfully applied to representation learning on graphs in a variety of real-world applications. However, two fundamental weaknesses of MPNNs' aggregators limit their ability to represent…

Graph Neural Networks (GNNs) play a fundamental role in many deep learning problems, in particular in cheminformatics. However, typical GNNs cannot capture the concept of chirality, which means they do not distinguish between the 3D graph…

The identification of cancer genes is a critical yet challenging problem in cancer genomics research. Existing computational methods, including deep graph neural networks, fail to exploit the multilayered gene-gene interactions or provide…

Graph-structured data are pervasive in the real-world such as social networks, molecular graphs and transaction networks. Graph neural networks (GNNs) have achieved great success in representation learning on graphs, facilitating various…

We introduce the framework of continuous--depth graph neural networks (GNNs). Graph neural ordinary differential equations (GDEs) are formalized as the counterpart to GNNs where the input-output relationship is determined by a continuum of…