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Graph Neural Networks (GNNs) are widely used deep learning models that learn meaningful representations from graph-structured data. Due to the finite nature of the underlying recurrent structure, current GNN methods may struggle to capture…

Graphs are a fundamental representation of complex, nonlinear structured data across various domains, including social networks and quantum systems. Quantum Graph Recurrent Neural Networks (QGRNNs) have been proposed to model quantum…

We investigate machine learning approaches to approximating the \emph{domination number} of graphs, the minimum size of a dominating set. Exact computation of this parameter is NP-hard, restricting classical methods to small instances. We…

Graph neural networks (GNNs) are powerful models that have been successful in various graph representation learning tasks. Whereas gradient boosted decision trees (GBDT) often outperform other machine learning methods when faced with…

In recent years, there has been notable interest in investigating combinatorial optimization (CO) problems by neural-based framework. An emerging strategy to tackle these challenging problems involves the adoption of graph neural networks…

Both Transformer and Graph Neural Networks (GNNs) have been employed in the domain of learning to rank (LTR). However, these approaches adhere to two distinct yet complementary problem formulations: ranking score regression based on…

In recent years, a wide variety of graph neural network (GNN) architectures have emerged, each with its own strengths, weaknesses, and complexities. Various techniques, including rewiring, lifting, and node annotation with centrality…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Graph neural networks (GNNs) appear to be powerful tools to learn state representations for agents in distributed, decentralized multi-agent systems, but generate catastrophically incorrect predictions when nodes update asynchronously…

Heterogeneous molecular entities and their interactions, commonly depicted as a network, are crucial for advancing our systems-level understanding of biology. With recent advancements in high-throughput data generation and a significant…

Machine learning on graphs, especially using graph neural networks (GNNs), has seen a surge in interest due to the wide availability of graph data across a broad spectrum of disciplines, from life to social and engineering sciences. Despite…

Graph Neural Networks (GNNs) have revolutionized the field of graph learning by learning expressive graph representations from massive graph data. As a common pattern to train powerful GNNs, the "pre-training, adaptation" scheme first…

Although graph neural networks (GNNs) have made great progress recently on learning from graph-structured data in practice, their theoretical guarantee on generalizability remains elusive in the literature. In this paper, we provide a…

Graph Neural Networks (GNNs) have achieved great success in representing data with dependencies by recursively propagating and aggregating messages along the edges. However, edges in real-world graphs often have varying degrees of…

Graph Neural Networks (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…

Graph neural networks (GNNs) are a popular class of parametric model for learning over graph-structured data. Recent work has argued that GNNs primarily use the graph for feature smoothing, and have shown competitive results on benchmark…

Graph Neural Nets (GNNs) have received increasing attentions, partially due to their superior performance in many node and graph classification tasks. However, there is a lack of understanding on what they are learning and how sophisticated…

Graphs are a powerful data structure to represent relational data and are widely used to describe complex real-world data structures. Probabilistic Graphical Models (PGMs) have been well-developed in the past years to mathematically model…

Graph Neural Networks (GNNs) have been studied through the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the…

The human brain is the central hub of the neurobiological system, controlling behavior and cognition in complex ways. Recent advances in neuroscience and neuroimaging analysis have shown a growing interest in the interactions between brain…