Related papers: Probing Graph Neural Network Activation Patterns T…

Graph neural networks are currently leading the performance charts in learning-based molecule property prediction and classification. Computational chemistry has, therefore, become the a prominent testbed for generic graph neural networks,…

Many real-world problems can be represented as graph-based learning problems. In this paper, we propose a novel framework for learning spatial and attentional convolution neural networks on arbitrary graphs. Different from previous…

Graph Neural Networks (GNNs) have excelled in predicting graph properties in various applications ranging from identifying trends in social networks to drug discovery and malware detection. With the abundance of new architectures and…

Combinatorial and topological structures, such as graphs, simplicial complexes, and cell complexes, form the foundation of geometric and topological deep learning (GDL and TDL) architectures. These models aggregate signals over such…

Graph neural networks (GNN) have achieved remarkable success in a wide range of tasks by encoding features combined with topology to create effective representations. However, the fundamental problem of understanding and analyzing how graph…

Graph neural networks (GNNs) have demonstrated significant promise in modelling relational data and have been widely applied in various fields of interest. The key mechanism behind GNNs is the so-called message passing where information is…

Graph Neural Networks (GNNs) rely on the graph structure to define an aggregation strategy where each node updates its representation by combining information from its neighbours. A known limitation of GNNs is that, as the number of layers…

Graph-based data present unique challenges and opportunities for machine learning. Graph Neural Networks (GNNs), and especially those algorithms that capture graph topology through message passing for neighborhood aggregation, have been a…

Graph neural networks (GNNs) have drawn increasing attention in recent years and achieved remarkable performance in many graph-based tasks, especially in semi-supervised learning on graphs. However, most existing GNNs are based on the…

Graph are a ubiquitous data representation, as they represent a flexible and compact representation. For instance, the 3D structure of RNA can be efficiently represented as $\textit{2.5D graphs}$, graphs whose nodes are nucleotides and…

Graph neural networks are deep neural networks designed for graphs with attributes attached to nodes or edges. The number of research papers in the literature concerning these models is growing rapidly due to their impressive performance on…

Graph classification is a pivotal challenge in machine learning, especially within the realm of graph-based data, given its importance in numerous real-world applications such as social network analysis, recommendation systems, and…

Graph Neural Networks (GNNs) have paved the way for being a cornerstone in graph-related learning tasks. Yet, the ability of GNNs to capture structural interactions within graphs remains under-explored. In this work, we address this gap by…

Graph Neural Networks (GNNs) extend the success of neural networks to graph-structured data by accounting for their intrinsic geometry. While extensive research has been done on developing GNN models with superior performance according to a…

Using Large Language Models (LLMs) to process graph-structured data is an active research area, yet current state-of-the-art approaches typically rely on multi-step pipelines with Graph Neural Network (GNN) encoders that compress rich…

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,…

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…

Graph neural networks (GNNs) is widely used to learn a powerful representation of graph-structured data. Recent work demonstrates that transferring knowledge from self-supervised tasks to downstream tasks could further improve graph…

Graph Convolutional Networks (GCNs) have emerged as powerful tools for learning on network structured data. Although empirically successful, GCNs exhibit certain behaviour that has no rigorous explanation -- for instance, the performance of…

Neural diffusion on graphs is a novel class of graph neural networks that has attracted increasing attention recently. The capability of graph neural partial differential equations (PDEs) in addressing common hurdles of graph neural…