In the past decades, many graph drawing techniques have been proposed for generating aesthetically pleasing graph layouts. However, it remains a challenging task since different layout methods tend to highlight different characteristics of the graphs. Recently, studies on deep-learning-based graph drawing algorithms have emerged but they are often not generalizable to arbitrary graphs without retraining. In this article, we propose a Convolutional-Graph-Neural-Network-based deep learning framework, DeepGD, which can draw arbitrary graphs once trained. It attempts to generate layouts by compromising among multiple prespecified aesthetics considering a good graph layout usually complies with multiple aesthetics simultaneously. In order to balance the tradeoff, we propose two adaptive training strategies, which adjust the weight factor of each aesthetic dynamically during training. The quantitative and qualitative assessment of DeepGD demonstrates that it is capable of drawing arbitrary graphs effectively, while being flexible at accommodating different aesthetic criteria.
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http://dx.doi.org/10.1109/MCG.2021.3093908 | DOI Listing |
J Cheminform
December 2024
Department of Chemical and Biological Engineering, Hong Kong University of Science and Technology, Hong Kong, SAR, China.
In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions prevalent in chemical literature. To bridge this gap, we proposed MolNexTR, a novel image-to-graph deep learning model that collaborates to fuse the strengths of ConvNext, a powerful Convolutional Neural Network variant, and Vision-TRansformer. This integration facilitates a more detailed extraction of both local and global features from molecular images.
View Article and Find Full Text PDFNeural Netw
November 2024
Key Lab of Education Blockchain and Intelligent Technology, Ministry of Education, Guangxi Normal University, Guilin, China; Guangxi Key Lab of Multi-source Information Mining and Security, Guangxi Normal University, Guilin, China; School of Computer Science and Engineering, Guangxi Normal University, Guilin, China. Electronic address:
Recent studies show that Graph Neural Networks (GNNs) are vulnerable to structure adversarial attacks, which draws attention to adversarial defenses in graph data. Previous defenses designed heuristic defense strategies for specific attacks or graph properties, and are no longer sufficiently robust across all these attacks. To address this problem, we discuss the abnormal behaviors of GNNs in structure perturbations from a posterior distribution perspective.
View Article and Find Full Text PDFTop Cogn Sci
November 2024
Department of Computer Science, University of Toronto.
Automated moral inference is an emerging topic of critical importance in artificial intelligence. The contemporary approach typically relies on language models to infer moral relevance or moral properties of a concept. This approach demands complex parameterization and costly computation, and it tends to disconnect with existing psychological accounts of moralization.
View Article and Find Full Text PDFJ Chem Inf Model
December 2024
Department of Chemistry & Chemical Biology, Indian Institute of Technology (ISM) Dhanbad, Dhanbad 826004, India.
Since their inception in antibacterial therapy, macrolide-based antibiotics have significantly shaped the evolutionary pathways of pathogenic bacteria, driving them to develop diverse antimicrobial resistance (AMR) mechanisms. Among these, macrolide esterase, commonly referred to as erythromycin esterase, emerged as a critical defense mechanism, enabling bacteria to detoxify macrolides by hydrolyzing the macrolactone ring within the bacterial cell. In this study, we delve into the intricate interactions and conformational dynamics of erythromycin esterase C (EreC), a key member of the Ere enzyme family.
View Article and Find Full Text PDFPLoS One
November 2024
School of Management, Chongqing University of Technology, Chongqing, China.
Modern urban centers have one of the most critical challenges of congestion. Traditional electronic toll collection systems attempt to mitigate this issue through pre-defined static congestion pricing methods; however, they are inadequate in addressing the dynamic fluctuations in traffic demand. Dynamic congestion pricing has been identified as a promising approach, yet its implementation is hindered by the computational complexity involved in optimizing long-term objectives and the necessity for coordination across the traffic network.
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