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The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

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…

Graphs can model complicated interactions between entities, which naturally emerge in many important applications. These applications can often be cast into standard graph learning tasks, in which a crucial step is to learn low-dimensional…

Graph neural networks~(GNNs) apply deep learning techniques to graph-structured data and have achieved promising performance in graph representation learning. However, existing GNNs rely heavily on enough labels or well-designed negative…

Graph Neural Networks (GNNs) have achieved great success among various domains. Nevertheless, most GNN methods are sensitive to the quality of graph structures. To tackle this problem, some studies exploit different graph structure learning…

Graph neural networks have emerged as a powerful tool for graph representation learning, but their performance heavily relies on abundant task-specific supervision. To reduce labeling requirement, the "pre-train, prompt" paradigms have…

Graph Neural Networks (GNNs) have become powerful tools for learning from graph-structured data, finding applications across diverse domains. However, as graph sizes and connectivity increase, standard GNN training methods face significant…

Graph neural networks (GNNs) fuel diverse machine learning tasks involving graph-structured data, ranging from predicting protein structures to serving personalized recommendations. Real-world graph data must often be stored distributed…

Large language models (LLMs) have shown remarkable generalization capability with exceptional performance in various language modeling tasks. However, they still exhibit inherent limitations in precisely capturing and returning grounded…

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

In recent years, graph neural networks (GNNs) have been widely adopted in the representation learning of graph-structured data and provided state-of-the-art performance in various applications such as link prediction, node classification,…

Graph neural networks (GNNs) have attracted much attention due to their ability to leverage the intrinsic geometries of the underlying data. Although many different types of GNN models have been developed, with many benchmarking procedures…

Graph Neural Networks (GNNs) have become the state-of-the-art method for many applications on graph structured data. GNNs are a model for graph representation learning, which aims at learning to generate low dimensional node embeddings that…

The simulation of microcirculatory blood flow in realistic vascular architectures poses significant challenges due to the multiscale nature of the problem and the topological complexity of capillary networks. In this work, we propose a…

Knowledge Graphs (KGs) are a rich source of structured, heterogeneous data, powering a wide range of applications. A common approach to leverage this data is to train a graph neural network (GNN) on the KG. However, existing message-passing…

Graph Convolutional Neural Networks (GCNNs) are the most recent exciting advancement in deep learning field and their applications are quickly spreading in multi-cross-domains including bioinformatics, chemoinformatics, social networks,…

Graph Neural Networks (GNNs) have gained traction in the complex domain of drug discovery because of their ability to process graph-structured data such as drug molecule models. This approach has resulted in a myriad of methods and models…

Graph Neural Networks (GNNs) have recently been applied to graph learning tasks and achieved state-of-the-art (SOTA) results. However, many competitive methods run GNNs multiple times with subgraph extraction and customized labeling to…

Neural networks excel at processing unstructured data but often fail to generalise out-of-distribution, whereas classical algorithms guarantee correctness but lack flexibility. We explore whether pretraining Graph Neural Networks (GNNs) on…

Graph clustering, a classical task in graph learning, involves partitioning the nodes of a graph into distinct clusters. This task has applications in various real-world scenarios, such as anomaly detection, social network analysis, and…