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

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

A central question in neuroscience is how self-organizing dynamic interactions in the brain emerge on their relatively static structural backbone. Due to the complexity of spatial and temporal dependencies between different brain areas,…

Comprehending the interplay between spatial and temporal characteristics of neural dynamics can contribute to our understanding of information processing in the human brain. Graph neural networks (GNNs) provide a new possibility to…

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…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Graph neural networks (GNN) represent an emerging line of deep learning models that operate on graph structures. It is becoming more and more popular due to its high accuracy achieved in many graph-related tasks. However, GNN is not as well…

Graph neural networks (GNNs) are powerful deep learning models for graph-structured data, demonstrating remarkable success across diverse domains. Recently, the database (DB) community has increasingly recognized the potentiality of GNNs,…

Graph neural networks (GNNs) are powerful machine learning models designed to handle irregularly structured data. However, their generic design often proves inadequate for analyzing brain connectomes in Alzheimer's Disease (AD),…

Given enough data, Deep Neural Networks (DNNs) are capable of learning complex input-output relations with high accuracy. In several domains, however, data is scarce or expensive to retrieve, while a substantial amount of expert knowledge…

Networks are a powerful tool to model complex systems, and the definition of many Graph Neural Networks (GNN), Deep Learning algorithms that can handle networks, has opened a new way to approach many real-world problems that would be hardly…

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…

In recent years, pre-trained graph neural networks (GNNs) have been developed as general models which can be effectively fine-tuned for various potential downstream tasks in materials science, and have shown significant improvements in…

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…

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…

Deep neural networks have revolutionized many machine learning tasks in power systems, ranging from pattern recognition to signal processing. The data in these tasks is typically represented in Euclidean domains. Nevertheless, there is an…

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 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…

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…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…