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Graph Neural Networks (GNNs) have emerged as powerful tools for analyzing and learning representations from graph-structured data. A crucial prerequisite for the outstanding performance of GNNs is the availability of complete graph…

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…

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…

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…

Infectious disease forecasting has been a key focus and proved to be crucial in controlling epidemic. A recent trend is to develop forecast-ing models based on graph neural networks (GNNs). However, existing GNN-based methods suffer from…

Generative learning has advanced network neuroscience, enabling tasks like graph super-resolution, temporal graph prediction, and multimodal brain graph fusion. However, current methods, mainly based on graph neural networks (GNNs), focus…

A large number of real-world graphs or networks are inherently heterogeneous, involving a diversity of node types and relation types. Heterogeneous graph embedding is to embed rich structural and semantic information of a heterogeneous…

Spherical equivariant graph neural networks (EGNNs) provide a principled framework for learning on three-dimensional molecular and biomolecular systems, where predictions must respect the rotational symmetries inherent in physics. These…

Graph Neural Networks (GNNs) have become a prominent approach to machine learning with graphs and have been increasingly applied in a multitude of domains. Nevertheless, since most existing GNN models are based on flat message-passing…

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 (GNNs), neural network architectures targeted to learning representations of graphs, have become a popular learning model for prediction tasks on nodes, graphs and configurations of points, with wide success in…

Predicting interactions between structured entities lies at the core of numerous tasks such as drug regimen and new material design. In recent years, graph neural networks have become attractive. They represent structured entities as graphs…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

The dominant paradigm for learning on graph-structured data is message passing. Despite being a strong inductive bias, the local message passing mechanism suffers from pathological issues such as over-smoothing, over-squashing, and limited…

Graph neural networks (GNN) are very popular methods in machine learning and have been applied very successfully to the prediction of the properties of molecules and materials. First-order GNNs are well known to be incomplete, i.e., there…

Knowledge graphs (KGs) facilitate a wide variety of applications. Despite great efforts in creation and maintenance, even the largest KGs are far from complete. Hence, KG completion (KGC) has become one of the most crucial tasks for KG…

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…

Numerical simulators are essential tools in the study of natural fluid-systems, but their performance often limits application in practice. Recent machine-learning approaches have demonstrated their ability to accelerate spatio-temporal…

Recently, message-passing Neural networks (MPNN) provide a promising tool for dealing with molecular graphs and have achieved remarkable success in facilitating the discovery and materials design with desired properties. However, the…

Graphs are essential representations of many real-world data such as social networks. Recent years have witnessed the increasing efforts made to extend the neural network models to graph-structured data. These methods, which are usually…