相关论文: Domain-informed graph neural networks: a quantum c…

We introduce Quantum Graph Neural Networks (QGNN), a new class of quantum neural network ansatze which are tailored to represent quantum processes which have a graph structure, and are particularly suitable to be executed on distributed…

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 classification is an important area in both modern research and industry. Multiple applications, especially in chemistry and novel drug discovery, encourage rapid development of machine learning models in this area. To keep up with…

Understanding and predicting interface diffusion phenomena in materials is crucial for various industrial applications, including semiconductor manufacturing, battery technology, and catalysis. In this study, we propose a novel approach…

Graph neural networks (GNNs) have been regarded as the basic model to facilitate deep learning (DL) to revolutionize resource allocation in wireless networks. GNN-based models are shown to be able to learn the structural information about…

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) 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…

Machine learning on graph-structured data has recently become a major topic in industry and research, finding many exciting applications such as recommender systems and automated theorem proving. We propose an energy-based graph embedding…

Graph neural networks (GNNs) are powerful graph-based deep-learning models that have gained significant attention and demonstrated remarkable performance in various domains, including natural language processing, drug discovery, and…

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 demonstrated significant promise in modelling relational data and have been widely applied in various fields of interest. The key mechanism behind GNNs is the so-called message passing where information is…

Graph neural networks (GNNs) have emerged as a promising solution to deal with unstructured data, outperforming traditional deep learning architectures. However, most of the current GNN models are designed to work with a single graph, which…

Dynamic networks are used in a wide range of fields, including social network analysis, recommender systems, and epidemiology. Representing complex networks as structures changing over time allow network models to leverage not only…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

In recent years, tasks of machine learning ranging from image processing & audio/video analysis to natural language understanding have been transformed by deep learning. The data content in all these scenarios are expressed via Euclidean…

Graph neural networks (GNNs) learn representations from network data with naturally distributed architectures, rendering them well-suited candidates for decentralized learning. Oftentimes, this decentralized graph support changes with time…

Our interest is in scientific problems with the following characteristics: (1) Data are naturally represented as graphs; (2) The amount of data available is typically small; and (3) There is significant domain-knowledge, usually expressed…

Knowledge representation learning has been commonly adopted to incorporate knowledge graph (KG) into various online services. Although existing knowledge representation learning methods have achieved considerable performance improvement,…

Since the introduction of artificial intelligence in medicinal chemistry, the necessity has emerged to analyse how molecular property variation is modulated by either single atoms or chemical groups. In this paper, we propose to train…

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…