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Accurate atom mapping, which establishes correspondences between atoms in reactants and products, is a crucial step in analyzing chemical reactions. In this paper, we present a novel end-to-end approach that formulates the atom mapping problem as a deep graph matching task. Our proposed model, AMNet (Atom Matching Network), utilizes molecular graph representations and employs various atom and bond features using graph neural networks to capture the intricate structural characteristics of molecules, ensuring precise atom correspondence predictions. Notably, AMNet incorporates the consideration of molecule symmetry, enhancing accuracy while simultaneously reducing computational complexity. The integration of the Weisfeiler-Lehman isomorphism test for symmetry identification refines the model's predictions. Furthermore, our model maps the entire atom set in a chemical reaction, offering a comprehensive approach beyond focusing solely on the main molecules in reactions. We evaluated AMNet's performance on a subset of USPTO reaction datasets, addressing various tasks, including assessing the impact of molecular symmetry identification, understanding the influence of feature selection on AMNet performance, and comparing its performance with the state-of-the-art method. The result reveals an average accuracy of 97.3% on mapped atoms, with 99.7% of reactions correctly mapped when the correct mapped atom is within the top 10 predicted atoms. Scientific contribution The paper introduces a novel end-to-end deep graph matching model for atom mapping, utilizing molecular graph representations to capture structural characteristics effectively. It enhances accuracy by integrating symmetry detection through the Weisfeiler-Lehman test, reducing the number of possible mappings and improving efficiency. Unlike previous methods, it maps the entire reaction, not just main components, providing a comprehensive view. Additionally, by integrating efficient graph matching techniques, it reduces computational complexity, making atom mapping more feasible. [ABSTRACT FROM AUTHOR]

The Internet of Vehicles (IoV) autonomous driving technology based on deep learning has achieved great success. However, under the tunnel environment, the computer vision‐based IoV may fail due to low illumination. In order to handle this issue, this paper deploys an image enhancement module at the terminal of the IoV to alleviate the low illumination influence. The enhanced images can be submitted through IoT to the cloud server for further processing. The core algorithm of image enhancement is implemented by a dynamic graph embedded transformer network based on federated learning which can fully utilize the data resources of multiple devices in IoV and improve the generalization. Extensive comparative experiments are conducted on the publicly available dataset and the self‐built dataset which is collected under the tunnel environment. Compared with other deep models, all results confirm that the proposed graph embedded Transformer model can effectively enhance the detail information of the low‐light image, which can greatly improve the following tasks in IoV. [ABSTRACT FROM AUTHOR]

Recent advances in knowledge graphs show great promise to link various data together to provide a semantic network. Place is an important part in the big picture of the knowledge graph since it serves as a powerful glue to link any data to its georeference. A key technical challenge in constructing knowledge graphs with location nodes as geographical references is the matching of place entities. Traditional methods typically rely on rule-based matching or machine-learning techniques to determine if two place names refer to the same location. However, these approaches are often limited in the feature selection of places for matching criteria, resulting in imbalanced consideration of spatial and semantic features. Deep feature-based methods such as deep learning methods show great promise for improved place data conflation. This paper introduces a Semantic-Spatial Aware Representation Learning Model (SSARLM) for Place Matching. SSARLM liberates the tedious manual feature extraction step inherent in traditional methods, enabling an end-to-end place entity matching pipeline. Furthermore, we introduce an embedding fusion module designed for the unified encoding of semantic and spatial information. In the experiment, we evaluate the approach to named places from Guangzhou and Shanghai cities in GeoNames, OpenStreetMap (OSM), and Baidu Map. The SSARLM is compared with several classical and commonly used binary classification machine learning models, and the state-of-the-art large language model, GPT-4. The results demonstrate the benefit of pre-trained models in data conflation of named places. [ABSTRACT FROM AUTHOR]

Accurately predicting drug-target binding affinity (DTA) is crucial for advancements in drug repositioning. In this paper, we present HBDTA, an innovative predictive methodology that harnesses the capabilities of graph deep learning and multi-layer networks for DTA prediction. The HBDTA approach encompasses a comprehensive framework with three distinct graph neural network (GNN) algorithms: multi-head graph attention networks (Multi-head GAT), generalized aggregation networks (GENConv), and graph convolutional networks (GCNConv) designed to extract drug features. Additionally, we employ a multi-layer bi-directional long short-term memory (MBLSTM) with residual blocks to extract protein features. After deriving feature vectors for drugs and proteins, they independently pass through fully connected layers before integration into a self-attention layer. Subsequently, the resulting feature vectors are concatenated and passed through four layers of fully secured networks to facilitate prediction. Finally, we assess our model's performance on the Davis, KIBA, Metz, and DTC datasets. Comparative analysis against state-of-the-art methodologies, such as DeepGLSTM, DeepNC, and GraphDTA, among others, underscores the effectiveness of HBDTA. The results suggest that HBDTA holds significant potential for practical drug discovery and personalized medicine applications. [ABSTRACT FROM AUTHOR]