相关论文: Graph neural networks for materials science and ch…

Atomistic materials modeling is a critical task with wide-ranging applications, from drug discovery to materials science, where accurate predictions of the target material property can lead to significant advancements in scientific…

Graph Neural Networks (GNNs) are an emerging research field. This specialized Deep Neural Network (DNN) architecture is capable of processing graph structured data and bridges the gap between graph processing and Deep Learning (DL). As…

We present a systematic investigation using graph neural networks (GNNs) to model organic chemical reactions. To do so, we prepared a dataset collection of four ubiquitous reactions from the organic chemistry literature. We evaluate seven…

Graphs are central to the chemical sciences, providing a natural language to describe molecules, proteins, reactions, and industrial processes. They capture interactions and structures that underpin materials, biology, and medicine. This…

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 (GNNs) are emerging for machine learning research on graph-structured data. GNNs achieve state-of-the-art performance on many tasks, but they face scalability challenges when it comes to real-world applications that…

Graph neural networks (GNNs) have attracted considerable attention from the research community. It is well established that GNNs are usually roughly divided into spatial and spectral methods. Despite that spectral GNNs play an important…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning representations from structured data. Despite their growing popularity and success across various applications, GNNs encounter several challenges that limit their…

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…

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…

Pattern recognition problems in high energy physics are notably different from traditional machine learning applications in computer vision. Reconstruction algorithms identify and measure the kinematic properties of particles produced in…

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…

Machine learning methods have a long history of applications in high energy physics (HEP). Recently, there is a growing interest in exploiting these methods to reconstruct particle signatures from raw detector data. In order to benefit from…

Graph neural networks (GNNs) are the most widely adopted model in graph-structured data oriented learning and representation. Despite their extraordinary success in real-world applications, understanding their working mechanism by theory is…

Graphs play an important role in representing complex relationships in various domains like social networks, knowledge graphs, and molecular discovery. With the advent of deep learning, Graph Neural Networks (GNNs) have emerged as a…

Graph Neural Networks have emerged as an effective machine learning tool for multi-disciplinary tasks such as pharmaceutical molecule classification and chemical reaction prediction, because they can model non-euclidean relationships…

Graph Neural Networks (GNNs) have gained momentum in graph representation learning and boosted the state of the art in a variety of areas, such as data mining (\emph{e.g.,} social network analysis and recommender systems), computer vision…

Graph Neural Networks (GNNs) have become the leading paradigm for learning on (static) graph-structured data. However, many real-world systems are dynamic in nature, since the graph and node/edge attributes change over time. In recent…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

In recent years, with the rapid enhancement of computing power, deep learning methods have been widely applied in wireless networks and achieved impressive performance. To effectively exploit the information of graph-structured data as well…