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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.…

Despite the rapid progress of large language models (LLMs), knowledge graph-based question answering (KGQA) remains essential for producing verifiable and hallucination-resistant answers in many real-world settings where answer…

Quadratic programming (QP) is the most widely applied category of problems in nonlinear programming. Many applications require real-time/fast solutions, though not necessarily with high precision. Existing methods either involve matrix…

Recently, subgraphs-enhanced Graph Neural Networks (SGNNs) have been introduced to enhance the expressive power of Graph Neural Networks (GNNs), which was proved to be not higher than the 1-dimensional Weisfeiler-Leman isomorphism test. The…

Graph Neural Networks (GNNs) are deep learning models that take graph data as inputs, and they are applied to various tasks such as traffic prediction and molecular property prediction. However, owing to the complexity of the GNNs, it has…

Learning to optimize is a rapidly growing area that aims to solve optimization problems or improve existing optimization algorithms using machine learning (ML). In particular, the graph neural network (GNN) is considered a suitable ML model…

Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming…

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Graph Neural Networks (GNNs) are effective for processing graph-structured data but face challenges with large graphs due to high memory requirements and inefficient sparse matrix operations on GPUs. Quantum Computing (QC) offers a…

Graph Neural Networks (GNNs) have gained considerable traction for their capability to effectively process topological data, yet their interpretability remains a critical concern. Current interpretation methods are dominated by post-hoc…

As an alternative to classical numerical solvers for partial differential equations (PDEs) subject to boundary value constraints, there has been a surge of interest in investigating neural networks that can solve such problems efficiently.…

We test the efficiency of applying Geometric Deep Learning to the problems in low-dimensional topology in a certain simple setting. Specifically, we consider the class of 3-manifolds described by plumbing graphs and use Graph Neural…

In the last decade or so, we have witnessed deep learning reinvigorating the machine learning field. It has solved many problems in the domains of computer vision, speech recognition, natural language processing, and various other tasks…

Graph Neural Networks (GNNs) have emerged as a notorious alternative to address learning problems dealing with non-Euclidean datasets. However, although most works assume that the graph is perfectly known, the observed topology is prone to…

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…

This paper addresses the challenging problem of retrieval and matching of graph structured objects, and makes two key contributions. First, we demonstrate how Graph Neural Networks (GNN), which have emerged as an effective model for various…

Graph Neural Networks (GNN) have shown a strong potential to be integrated into commercial products for network control and management. Early works using GNN have demonstrated an unprecedented capability to learn from different network…

Graph neural networks (GNNs) have been used to tackle the few-shot learning (FSL) problem and shown great potentials under the transductive setting. However under the inductive setting, existing GNN based methods are less competitive. This…

Recently, graph neural networks (GNNs) have become an important and active research direction in deep learning. It is worth noting that most of the existing GNN-based methods learn graph representations within the Euclidean vector space.…

Graph Neural Networks (GNNs) are a framework for graph representation learning, where a model learns to generate low dimensional node embeddings that encapsulate structural and feature-related information. GNNs are usually trained in an…