Related papers: Graph Neural Networks-based Hybrid Framework For P…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

Graph-based Neural Networks (GNNs) are recent models created for learning representations of nodes (and graphs), which have achieved promising results when detecting patterns that occur in large-scale data relating different entities. Among…

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 neural networks (GNNs) have received great attention due to their success in various graph-related learning tasks. Several GNN frameworks have then been developed for fast and easy implementation of GNN models. Despite their…

Graphs are a powerful data structure for representing relational data and are widely used to describe complex real-world systems. Probabilistic Graphical Models (PGMs) and Graph Neural Networks (GNNs) can both leverage graph-structured…

Quantum Graph Neural Networks (QGNNs) represent a novel fusion of quantum computing and Graph Neural Networks (GNNs), aimed at overcoming the computational and scalability challenges inherent in classical GNNs that are powerful tools for…

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.…

One of the hot topics in machine learning is the field of GNN. The complexity of graph data has imposed significant challenges on existing machine learning algorithms. Recently, many studies on extending deep learning approaches for graph…

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

Graph Convolutional Neural Networks (GCNNs) are the most recent exciting advancement in deep learning field and their applications are quickly spreading in multi-cross-domains including bioinformatics, chemoinformatics, social networks,…

In the presented work, we propose to apply the framework of graph neural networks (GNNs) to predict the dynamics of a rolling element bearing. This approach offers generalizability and interpretability, having the potential for scalable use…

Graph neural networks (GNNs) are emerging in chemical engineering for the end-to-end learning of physicochemical properties based on molecular graphs. A key element of GNNs is the pooling function which combines atom feature vectors into…

The experiments at the Large Hadron Collider at CERN generate vast amounts of complex data from high-energy particle collisions. This data presents significant challenges due to its volume and complex reconstruction, necessitating the use…

Graph Neural Networks (GNNs) have excelled in predicting graph properties in various applications ranging from identifying trends in social networks to drug discovery and malware detection. With the abundance of new architectures and…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

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…

Graph Neural Networks (GNNs) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications.…

Graph similarity computation aims to predict a similarity score between one pair of graphs to facilitate downstream applications, such as finding the most similar chemical compounds similar to a query compound or Fewshot 3D Action…