Related papers: Ewald-based Long-Range Message Passing for Molecul…

Hypergraph neural networks (HGNNs) have shown remarkable potential in modeling high-order relationships that naturally arise in many real-world data domains. However, existing HGNNs often suffer from shallow propagation, oversmoothing, and…

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

Graph neural networks have recently achieved great successes in predicting quantum mechanical properties of molecules. These models represent a molecule as a graph using only the distance between atoms (nodes). They do not, however,…

Extremely large-scale arrays (XL-arrays) and ultra-high frequencies are two key technologies for sixth-generation (6G) networks, offering higher system capacity and expanded bandwidth resources. To effectively combine these technologies, it…

Many real-world phenomena can be modeled as a graph, making them extremely valuable due to their ubiquitous presence. GNNs excel at capturing those relationships and patterns within these graphs, enabling effective learning and prediction…

Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…

Signal processing is crucial for satisfying the high data rate requirements of future sixth-generation (6G) wireless networks. However, the rapid growth of wireless networks has brought about massive data traffic, which hinders the…

Modelling long-range dependencies is critical for scene understanding tasks in computer vision. Although CNNs have excelled in many vision tasks, they are still limited in capturing long-range structured relationships as they typically…

Learning representations for structured data with certain geometries (e.g., observed or unobserved) is a fundamental challenge, wherein message passing neural networks (MPNNs) have become a de facto class of model solutions. In this paper,…

Most current machine learning interatomic potentials (MLIPs) rely on short-range approximations, without explicit treatment of long-range electrostatics. To address this, we recently developed the Latent Ewald Summation (LES) method, which…

Graph Neural Networks (GNNs) learn from graph-structured data by passing local messages between neighboring nodes along edges on certain topological layouts. Typically, these topological layouts in modern GNNs are deterministically computed…

Time series modeling, a crucial area in science, often encounters challenges when training Machine Learning (ML) models like Recurrent Neural Networks (RNNs) using the conventional mini-batch training strategy that assumes independent and…

Graph Neural Networks (GNNs) set the state-of-the-art in representation learning for graph-structured data. They are used in many domains, from online social networks to complex molecules. Most GNNs leverage the message-passing paradigm and…

Deep learning based methods have been widely applied to predict various kinds of molecular properties in the pharmaceutical industry with increasingly more success. Solvation free energy is an important index in the field of organic…

Message Passing Neural Networks (MPNNs) hold a key position in machine learning on graphs, but they struggle with unintended behaviors, such as over-smoothing and over-squashing, due to irregular data structures. The observation and…

In this paper we cast neural networks defined on graphs as message-passing neural networks (MPNNs) in order to study the distinguishing power of different classes of such models. We are interested in whether certain architectures are able…

There has been tremendous success in the field of graph neural networks (GNNs) as a result of the development of the message-passing (MP) layer, which updates the representation of a node by combining it with its neighbors to address…

Wireless communications with extremely large-scale array (XL-array) correspond to systems whose antenna sizes are so large that conventional modelling assumptions, such as uniform plane wave (UPW) impingement, are longer valid. This paper…

Message-passing neural networks (MPNNs) are widely used for molecular property prediction, but their deployment as monolithic architectures makes it difficult to identify how specific message-passing operators affect performance. We present…

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…