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The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Graph Neural Networks (GNNs) have demonstrated a great potential in a variety of graph-based applications, such as recommender systems, drug discovery, and object recognition. Nevertheless, resource-efficient GNN learning is a rarely…

Deploying graph neural networks (GNNs) on whole-graph classification or regression tasks is known to be challenging: it often requires computing node features that are mindful of both local interactions in their neighbourhood and the global…

In recent years, tasks of machine learning ranging from image processing & audio/video analysis to natural language understanding have been transformed by deep learning. The data content in all these scenarios are expressed via Euclidean…

Self-supervised learning has shown its promising capability in graph representation learning in recent work. Most existing pre-training strategies usually choose the popular Graph neural networks (GNNs), which can be seen as a special form…

Graph neural networks (GNNs) have achieved impressive performance when testing and training graph data come from identical distribution. However, existing GNNs lack out-of-distribution generalization abilities so that their performance…

Graph-based neural network models are gaining traction in the field of representation learning due to their ability to uncover latent topological relationships between entities that are otherwise challenging to identify. These models have…

Machine learning (ML) is revolutionizing protein structural analysis, including an important subproblem of predicting protein residue contact maps, i.e., which amino-acid residues are in close spatial proximity given the amino-acid sequence…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Graph neural networks are recognized for their strong performance across various applications, with the backpropagation algorithm playing a central role in the development of most GNN models. However, despite its effectiveness, BP has…

Graph Neural Networks (GNN) is an emerging field for learning on non-Euclidean data. Recently, there has been increased interest in designing GNN that scales to large graphs. Most existing methods use "graph sampling" or "layer-wise…

Geometric deep learning has demonstrated a great potential in non-Euclidean data analysis. The incorporation of geometric insights into learning architecture is vital to its success. Here we propose a curvature-enhanced graph convolutional…

Graph neural networks (GNNs) have become a core paradigm for learning on relational data. In materials science, equivariant GNNs (EGNNs) have emerged as a compelling backbone for crystalline-structure prediction, owing to their ability to…

Graph Neural Networks (GNNs) have significantly advanced various downstream graph-relevant tasks, encompassing recommender systems, molecular structure prediction, social media analysis, etc. Despite the boosts of GNN, recent research has…

Graph Neural Networks (GNNs) have exploded onto the machine learning scene in recent years owing to their capability to model and learn from graph-structured data. Such an ability has strong implications in a wide variety of fields whose…

Fine-tuning pre-trained models has recently yielded remarkable performance gains in graph neural networks (GNNs). In addition to pre-training techniques, inspired by the latest work in the natural language fields, more recent work has…

Graph Neural Networks (GNNs) have shown remarkable performance in various tasks. However, recent works reveal that GNNs are vulnerable to backdoor attacks. Generally, backdoor attack poisons the graph by attaching backdoor triggers and the…

In this work, we benchmark a variety of single- and multi-task graph neural network (GNN) models against lower-bar and higher-bar traditional machine learning approaches employing human engineered molecular features. We consider four GNN…

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…

Graph neural networks (GNNs) are a class of neural networks that allow to efficiently perform inference on data that is associated to a graph structure, such as, e.g., citation networks or knowledge graphs. While several variants of GNNs…