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

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

Graph Neural Networks (GNNs) have emerged as powerful representation learning tools for capturing complex dependencies within diverse graph-structured data. Despite their success in a wide range of graph mining tasks, GNNs have raised…

Neural-symbolic computing has now become the subject of interest of both academic and industry research laboratories. Graph Neural Networks (GNN) have been widely used in relational and symbolic domains, with widespread application of GNNs…

Graphs are fundamental data structures which concisely capture the relational structure in many important real-world domains, such as knowledge graphs, physical and social interactions, language, and chemistry. Here we introduce a powerful…

Graph-based neural network models are gaining traction in the field of representation learning due to their ability to uncover latent topological relationships between entities that are otherwise challenging to identify. These models have…

Graph Neural Networks (GNNs) have emerged as transformative tools for modeling complex relational data, offering unprecedented capabilities in tasks like forecasting and optimization. This study investigates the application of GNNs to…

Social and information networks are gaining huge popularity recently due to their various applications. Knowledge representation through graphs in the form of nodes and edges should preserve as many characteristics of the original data as…

Graph neural network (GNN) is a deep model for graph representation learning. One advantage of graph neural network is its ability to incorporate node features into the learning process. However, this prevents graph neural network from…

Deep learning's performance has been extensively recognized recently. Graph neural networks (GNNs) are designed to deal with graph-structural data that classical deep learning does not easily manage. Since most GNNs were created using…

Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However,…

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…

Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options…

Graph neural networks have emerged as a promising approach for the analysis of non-Euclidean data such as meshes. In medical imaging, mesh-like data plays an important role for modelling anatomical structures, and shape classification can…

The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the…

Graph neural networks (GNNs), as the de-facto model class for representation learning on graphs, are built upon the multi-layer perceptrons (MLP) architecture with additional message passing layers to allow features to flow across nodes.…

This thesis presents a local-to-global perspective on graph neural networks (GNN), the leading architecture to process graph-structured data. After categorizing GNN into local Message Passing Neural Networks (MPNN) and global Graph…

Recent years have witnessed fast developments of graph neural networks (GNNs) that have benefited myriad graph analytic tasks and applications. Most GNNs rely on the homophily assumption that nodes belonging to the same class are more…

The advent of Graph Neural Networks (GNNs) has revolutionized the field of machine learning, offering a novel paradigm for learning on graph-structured data. Unlike traditional neural networks, GNNs are capable of capturing complex…

Predicting the properties of a molecule from its structure is a challenging task. Recently, deep learning methods have improved the state of the art for this task because of their ability to learn useful features from the given data. By…

Graph-structured data are pervasive in the real-world such as social networks, molecular graphs and transaction networks. Graph neural networks (GNNs) have achieved great success in representation learning on graphs, facilitating various…