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

There is a perceived dichotomy between structure-based and descriptor-based molecular representations used for predictive chemistry tasks. Here, we study the performance, generalizability, and interpretability of the recently proposed…

Exploring the complex structure of the human brain is crucial for understanding its functionality and diagnosing brain disorders. Thanks to advancements in neuroimaging technology, a novel approach has emerged that involves modeling the…

Link prediction is a classical problem in graph analysis with many practical applications. For directed graphs, recently developed deep learning approaches typically analyze node similarities through contrastive learning and aggregate…

Graph Neural Networks (GNNs) have emerged as a powerful tool to capture intricate network patterns, achieving success across different domains. However, existing GNNs require careful domain-specific architecture designs and training from…

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

Graph-structured data ubiquitously appears in science and engineering. Graph neural networks (GNNs) are designed to exploit the relational inductive bias exhibited in graphs; they have been shown to outperform other forms of neural networks…

Graph neural networks are widely used to learn global representations of graphs, which are then used for regression or classification tasks. Typically, the graphs in such data sets are connected, i.e. each training sample consists of a…

Graph neural networks (GNNs) have recently grown in popularity in the field of artificial intelligence (AI) due to their unique ability to ingest relatively unstructured data types as input data. Although some elements of the GNN…

Recent progress in research on Deep Graph Networks (DGNs) has led to a maturation of the domain of learning on graphs. Despite the growth of this research field, there are still important challenges that are yet unsolved. Specifically,…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

The prosperity of computer vision (CV) and natural language procession (NLP) in recent years has spurred the development of deep learning in many other domains. The advancement in machine learning provides us with an alternative option…

Mechanics-related problems often present unique challenges in achieving accurate geometric and physical representations, particularly for non-uniform structures. Graph neural networks (GNNs) have emerged as a promising tool to tackle these…

Deep learning has consistently defied state-of-the-art techniques in many fields over the last decade. However, we are just beginning to understand the capabilities of neural learning in symbolic domains. Deep learning architectures that…

Recent advances in research have demonstrated the effectiveness of knowledge graphs (KG) in providing valuable external knowledge to improve recommendation systems (RS). A knowledge graph is capable of encoding high-order relations that…

Graph neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…

Graph neural networks (GNNs) are powerful tools for developing scalable, decentralized artificial intelligence in large-scale networked systems, such as wireless networks, power grids, and transportation networks. Currently, GNNs in…

Graph Neural Networks (GNNs) have gained popularity in various learning tasks, with successful applications in fields like molecular biology, transportation systems, and electrical grids. These fields naturally use graph data, benefiting…

Deep learning has revolutionized many machine learning tasks in recent years, ranging from image classification and video processing to speech recognition and natural language understanding. The data in these tasks are typically represented…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…