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We develop and implement two realizations of quantum graph neural networks (QGNN), applied to the task of particle interaction simulation. The first QGNN is a speculative quantum-classical hybrid learning model that relies on the ability to…
Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…
Graph Neural Networks (GNNs) have superior capability in learning graph data. Full-graph GNN training generally has high accuracy, however, it suffers from large peak memory usage and encounters the Out-of-Memory problem when handling large…
Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…
Graphene-based nanostructures exhibit a vast range of exciting electronic properties that are absent in extended graphene. For example, quantum confinement in carbon nanotubes and armchair graphene nanoribbons (AGNRs) leads to the opening…
In this study, we employ Graph Neural Networks (GNNs) to accelerate the discovery of novel 2D magnetic materials which have transformative potential in spintronics applications. Using data from the Materials Project database and the…
Machine learning potentials (MLPs) have become an indispensable tool in large-scale atomistic simulations because of their ability to reproduce ab initio potential energy surfaces (PESs) very accurately at a fraction of computational cost.…
In this work, we introduce a hypergraph representation learning framework called Hypergraph Neural Networks (HNN) that jointly learns hyperedge embeddings along with a set of hyperedge-dependent embeddings for each node in the hypergraph.…
Real-world graphs or networks are usually heterogeneous, involving multiple types of nodes and relationships. Heterogeneous graph neural networks (HGNNs) can effectively handle these diverse nodes and edges, capturing heterogeneous…
Graph neural networks (GNNs) are a type of neural model that tackle graphical tasks in an end-to-end manner. Recently, GNNs have been receiving increased attention in machine learning and data mining communities because of the higher…
This paper proposes a new algorithm -- Trading Graph Neural Network (TGNN) that can structurally estimate the impact of asset features, dealer features and relationship features on asset prices in trading networks. It combines the strength…
Graph Neural Networks (GNNs) have become a central tool for learning on graph-structured data, yet their applicability to real-world systems remains limited by key challenges such as scalability, temporality, directionality, data…
Heterogeneous graphs, comprising diverse node and edge types connected through varied relations, are ubiquitous in real-world applications. Message-passing heterogeneous graph neural networks (HGNNs) have emerged as a powerful model class…
Hypergraphs offer a generalized framework for capturing high-order relationships between entities and have been widely applied in various domains, including healthcare, social networks, and bioinformatics. Hypergraph neural networks, which…
In traditional Graph Neural Networks (GNNs), the assumption of a fixed embedding manifold often limits their adaptability to diverse graph geometries. Recently, Hamiltonian system-inspired GNNs have been proposed to address the dynamic…
Entity alignment typically suffers from the issues of structural heterogeneity and limited seed alignments. In this paper, we propose a novel Multi-channel Graph Neural Network model (MuGNN) to learn alignment-oriented knowledge graph (KG)…
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…
This paper presents a novel graph-based deep learning model for tasks involving relations between two nodes (edge-centric tasks), where the focus lies on predicting relationships and interactions between pairs of nodes rather than node…
Cognitive task classification using machine learning plays a central role in decoding brain states from neuroimaging data. By integrating machine learning with brain network analysis, complex connectivity patterns can be extracted from…
In the domain of dynamic graph representation learning (DGRL), the efficient and comprehensive capture of temporal evolution within real-world networks is crucial. Spiking Neural Networks (SNNs), known as their temporal dynamics and…