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Graph Attention Networks for Skin Lesion Classification with CNN-Driven Node Features
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作者 Ghadah Naif Alwakid Samabia Tehsin +3 位作者 Mamoona Humayun Asad Farooq Ibrahim Alrashdi Amjad Alsirhani 《Computers, Materials & Continua》 2026年第1期1964-1984,共21页
Skin diseases affect millions worldwide.Early detection is key to preventing disfigurement,lifelong disability,or death.Dermoscopic images acquired in primary-care settings show high intra-class visual similarity and ... Skin diseases affect millions worldwide.Early detection is key to preventing disfigurement,lifelong disability,or death.Dermoscopic images acquired in primary-care settings show high intra-class visual similarity and severe class imbalance,and occasional imaging artifacts can create ambiguity for state-of-the-art convolutional neural networks(CNNs).We frame skin lesion recognition as graph-based reasoning and,to ensure fair evaluation and avoid data leakage,adopt a strict lesion-level partitioning strategy.Each image is first over-segmented using SLIC(Simple Linear Iterative Clustering)to produce perceptually homogeneous superpixels.These superpixels form the nodes of a region-adjacency graph whose edges encode spatial continuity.Node attributes are 1280-dimensional embeddings extracted with a lightweight yet expressive EfficientNet-B0 backbone,providing strong representational power at modest computational cost.The resulting graphs are processed by a five-layer Graph Attention Network(GAT)that learns to weight inter-node relationships dynamically and aggregates multi-hop context before classifying lesions into seven classes with a log-softmax output.Extensive experiments on the DermaMNIST benchmark show the proposed pipeline achieves 88.35%accuracy and 98.04%AUC,outperforming contemporary CNNs,AutoML approaches,and alternative graph neural networks.An ablation study indicates EfficientNet-B0 produces superior node descriptors compared with ResNet-18 and DenseNet,and that roughly five GAT layers strike a good balance between being too shallow and over-deep while avoiding oversmoothing.The method requires no data augmentation or external metadata,making it a drop-in upgrade for clinical computer-aided diagnosis systems. 展开更多
关键词 Graph neural network image classification DermaMNIST dataset graph representation
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Automatic Detection of Health-Related Rumors: A Dual-Graph Collaborative Reasoning Framework Based on Causal Logic and Knowledge Graph
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作者 Ning Wang Haoran Lyu Yuchen Fu 《Computers, Materials & Continua》 2026年第1期2163-2193,共31页
With the widespread use of social media,the propagation of health-related rumors has become a significant public health threat.Existing methods for detecting health rumors predominantly rely on external knowledge or p... With the widespread use of social media,the propagation of health-related rumors has become a significant public health threat.Existing methods for detecting health rumors predominantly rely on external knowledge or propagation structures,with only a few recent approaches attempting causal inference;however,these have not yet effectively integrated causal discovery with domain-specific knowledge graphs for detecting health rumors.In this study,we found that the combined use of causal discovery and domain-specific knowledge graphs can effectively identify implicit pseudo-causal logic embedded within texts,holding significant potential for health rumor detection.To this end,we propose CKDG—a dual-graph fusion framework based on causal logic and medical knowledge graphs.CKDG constructs a weighted causal graph to capture the implicit causal relationships in the text and introduces a medical knowledge graph to verify semantic consistency,thereby enhancing the ability to identify the misuse of professional terminology and pseudoscientific claims.In experiments conducted on a dataset comprising 8430 health rumors,CKDG achieved an accuracy of 91.28%and an F1 score of 90.38%,representing improvements of 5.11%and 3.29%over the best baseline,respectively.Our results indicate that the integrated use of causal discovery and domainspecific knowledge graphs offers significant advantages for health rumor detection systems.This method not only improves detection performance but also enhances the transparency and credibility of model decisions by tracing causal chains and sources of knowledge conflicts.We anticipate that this work will provide key technological support for the development of trustworthy health-information filtering systems,thereby improving the reliability of public health information on social media. 展开更多
关键词 Health rumor detection causal graph knowledge graph dual-graph fusion
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Interactive Dynamic Graph Convolution with Temporal Attention for Traffic Flow Forecasting
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作者 Zitong Zhao Zixuan Zhang Zhenxing Niu 《Computers, Materials & Continua》 2026年第1期1049-1064,共16页
Reliable traffic flow prediction is crucial for mitigating urban congestion.This paper proposes Attentionbased spatiotemporal Interactive Dynamic Graph Convolutional Network(AIDGCN),a novel architecture integrating In... Reliable traffic flow prediction is crucial for mitigating urban congestion.This paper proposes Attentionbased spatiotemporal Interactive Dynamic Graph Convolutional Network(AIDGCN),a novel architecture integrating Interactive Dynamic Graph Convolution Network(IDGCN)with Temporal Multi-Head Trend-Aware Attention.Its core innovation lies in IDGCN,which uniquely splits sequences into symmetric intervals for interactive feature sharing via dynamic graphs,and a novel attention mechanism incorporating convolutional operations to capture essential local traffic trends—addressing a critical gap in standard attention for continuous data.For 15-and 60-min forecasting on METR-LA,AIDGCN achieves MAEs of 0.75%and 0.39%,and RMSEs of 1.32%and 0.14%,respectively.In the 60-min long-term forecasting of the PEMS-BAY dataset,the AIDGCN out-performs the MRA-BGCN method by 6.28%,4.93%,and 7.17%in terms of MAE,RMSE,and MAPE,respectively.Experimental results demonstrate the superiority of our pro-posed model over state-of-the-art methods. 展开更多
关键词 Traffic flow prediction interactive dynamic graph convolution graph convolution temporal multi-head trend-aware attention self-attention mechanism
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A Novel Unsupervised Structural Attack and Defense for Graph Classification
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作者 Yadong Wang Zhiwei Zhang +2 位作者 Pengpeng Qiao Ye Yuan Guoren Wang 《Computers, Materials & Continua》 2026年第1期1761-1782,共22页
Graph Neural Networks(GNNs)have proven highly effective for graph classification across diverse fields such as social networks,bioinformatics,and finance,due to their capability to learn complex graph structures.Howev... Graph Neural Networks(GNNs)have proven highly effective for graph classification across diverse fields such as social networks,bioinformatics,and finance,due to their capability to learn complex graph structures.However,despite their success,GNNs remain vulnerable to adversarial attacks that can significantly degrade their classification accuracy.Existing adversarial attack strategies primarily rely on label information to guide the attacks,which limits their applicability in scenarios where such information is scarce or unavailable.This paper introduces an innovative unsupervised attack method for graph classification,which operates without relying on label information,thereby enhancing its applicability in a broad range of scenarios.Specifically,our method first leverages a graph contrastive learning loss to learn high-quality graph embeddings by comparing different stochastic augmented views of the graphs.To effectively perturb the graphs,we then introduce an implicit estimator that measures the impact of various modifications on graph structures.The proposed strategy identifies and flips edges with the top-K highest scores,determined by the estimator,to maximize the degradation of the model’s performance.In addition,to defend against such attack,we propose a lightweight regularization-based defense mechanism that is specifically tailored to mitigate the structural perturbations introduced by our attack strategy.It enhances model robustness by enforcing embedding consistency and edge-level smoothness during training.We conduct experiments on six public TU graph classification datasets:NCI1,NCI109,Mutagenicity,ENZYMES,COLLAB,and DBLP_v1,to evaluate the effectiveness of our attack and defense strategies.Under an attack budget of 3,the maximum reduction in model accuracy reaches 6.67%on the Graph Convolutional Network(GCN)and 11.67%on the Graph Attention Network(GAT)across different datasets,indicating that our unsupervised method induces degradation comparable to state-of-the-art supervised attacks.Meanwhile,our defense achieves the highest accuracy recovery of 3.89%(GCN)and 5.00%(GAT),demonstrating improved robustness against structural perturbations. 展开更多
关键词 Graph classification graph neural networks adversarial attack
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GFL-SAR: Graph Federated Collaborative Learning Framework Based on Structural Amplification and Attention Refinement
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作者 Hefei Wang Ruichun Gu +2 位作者 Jingyu Wang Xiaolin Zhang Hui Wei 《Computers, Materials & Continua》 2026年第1期1683-1702,共20页
Graph Federated Learning(GFL)has shown great potential in privacy protection and distributed intelligence through distributed collaborative training of graph-structured data without sharing raw information.However,exi... Graph Federated Learning(GFL)has shown great potential in privacy protection and distributed intelligence through distributed collaborative training of graph-structured data without sharing raw information.However,existing GFL approaches often lack the capability for comprehensive feature extraction and adaptive optimization,particularly in non-independent and identically distributed(NON-IID)scenarios where balancing global structural understanding and local node-level detail remains a challenge.To this end,this paper proposes a novel framework called GFL-SAR(Graph Federated Collaborative Learning Framework Based on Structural Amplification and Attention Refinement),which enhances the representation learning capability of graph data through a dual-branch collaborative design.Specifically,we propose the Structural Insight Amplifier(SIA),which utilizes an improved Graph Convolutional Network(GCN)to strengthen structural awareness and improve modeling of topological patterns.In parallel,we propose the Attentive Relational Refiner(ARR),which employs an enhanced Graph Attention Network(GAT)to perform fine-grained modeling of node relationships and neighborhood features,thereby improving the expressiveness of local interactions and preserving critical contextual information.GFL-SAR effectively integrates multi-scale features from every branch via feature fusion and federated optimization,thereby addressing existing GFL limitations in structural modeling and feature representation.Experiments on standard benchmark datasets including Cora,Citeseer,Polblogs,and Cora_ML demonstrate that GFL-SAR achieves superior performance in classification accuracy,convergence speed,and robustness compared to existing methods,confirming its effectiveness and generalizability in GFL tasks. 展开更多
关键词 Graph federated learning GCN GNNs attention mechanism
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Graph-Based Intrusion Detection with Explainable Edge Classification Learning
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作者 Jaeho Shin Jaekwang Kim 《Computers, Materials & Continua》 2026年第1期610-635,共26页
Network attacks have become a critical issue in the internet security domain.Artificial intelligence technology-based detection methodologies have attracted attention;however,recent studies have struggled to adapt to ... Network attacks have become a critical issue in the internet security domain.Artificial intelligence technology-based detection methodologies have attracted attention;however,recent studies have struggled to adapt to changing attack patterns and complex network environments.In addition,it is difficult to explain the detection results logically using artificial intelligence.We propose a method for classifying network attacks using graph models to explain the detection results.First,we reconstruct the network packet data into a graphical structure.We then use a graph model to predict network attacks using edge classification.To explain the prediction results,we observed numerical changes by randomly masking and calculating the importance of neighbors,allowing us to extract significant subgraphs.Our experiments on six public datasets demonstrate superior performance with an average F1-score of 0.960 and accuracy of 0.964,outperforming traditional machine learning and other graph models.The visual representation of the extracted subgraphs highlights the neighboring nodes that have the greatest impact on the results,thus explaining detection.In conclusion,this study demonstrates that graph-based models are suitable for network attack detection in complex environments,and the importance of graph neighbors can be calculated to efficiently analyze the results.This approach can contribute to real-world network security analyses and provide a new direction in the field. 展开更多
关键词 Intrusion detection graph neural network explainable AI network attacks GraphSAGE
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Ponzi Scheme Detection for Smart Contracts Based on Oversampling
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作者 Yafei Liu Yuling Chen +2 位作者 Xuewei Wang Yuxiang Yang Chaoyue Tan 《Computers, Materials & Continua》 2026年第1期1065-1085,共21页
As blockchain technology rapidly evolves,smart contracts have seen widespread adoption in financial transactions and beyond.However,the growing prevalence of malicious Ponzi scheme contracts presents serious security ... As blockchain technology rapidly evolves,smart contracts have seen widespread adoption in financial transactions and beyond.However,the growing prevalence of malicious Ponzi scheme contracts presents serious security threats to blockchain ecosystems.Although numerous detection techniques have been proposed,existing methods suffer from significant limitations,such as class imbalance and insufficient modeling of transaction-related semantic features.To address these challenges,this paper proposes an oversampling-based detection framework for Ponzi smart contracts.We enhance the Adaptive Synthetic Sampling(ADASYN)algorithm by incorporating sample proximity to decision boundaries and ensuring realistic sample distributions.This enhancement facilitates the generation of high-quality minority class samples and effectively mitigates class imbalance.In addition,we design a Contract Transaction Graph(CTG)construction algorithm to preserve key transactional semantics through feature extraction from contract code.A graph neural network(GNN)is then applied for classification.This study employs a publicly available dataset from the XBlock platform,consisting of 318 verified Ponzi contracts and 6498 benign contracts.Sourced from real Ethereum deployments,the dataset reflects diverse application scenarios and captures the varied characteristics of Ponzi schemes.Experimental results demonstrate that our approach achieves an accuracy of 96%,a recall of 92%,and an F1-score of 94%in detecting Ponzi contracts,outperforming state-of-the-art methods. 展开更多
关键词 Blockchain smart contracts Ponzi schemes class imbalance graph structure construction
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IOTA-Based Authentication for IoT Devices in Satellite Networks
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作者 D.Bernal O.Ledesma +1 位作者 P.Lamo J.Bermejo 《Computers, Materials & Continua》 2026年第1期1885-1923,共39页
This work evaluates an architecture for decentralized authentication of Internet of Things(IoT)devices in Low Earth Orbit(LEO)satellite networks using IOTA Identity technology.To the best of our knowledge,it is the fi... This work evaluates an architecture for decentralized authentication of Internet of Things(IoT)devices in Low Earth Orbit(LEO)satellite networks using IOTA Identity technology.To the best of our knowledge,it is the first proposal to integrate IOTA’s Directed Acyclic Graph(DAG)-based identity framework into satellite IoT environments,enabling lightweight and distributed authentication under intermittent connectivity.The system leverages Decentralized Identifiers(DIDs)and Verifiable Credentials(VCs)over the Tangle,eliminating the need for mining and sequential blocks.An identity management workflow is implemented that supports the creation,validation,deactivation,and reactivation of IoT devices,and is experimentally validated on the Shimmer Testnet.Three metrics are defined and measured:resolution time,deactivation time,and reactivation time.To improve robustness,an algorithmic optimization is introduced that minimizes communication overhead and reduces latency during deactivation.The experimental results are compared with orbital simulations of satellite revisit times to assess operational feasibility.Unlike blockchain-based approaches,which typically suffer from high confirmation delays and scalability constraints,the proposed DAG architecture provides fast,cost-free operations suitable for resource-constrained IoT devices.The results show that authentication can be efficiently performed within satellite connectivity windows,positioning IOTA Identity as a viable solution for secure and scalable IoT authentication in LEO satellite networks. 展开更多
关键词 Satellite IoT decentralized authentication directed acyclic graph IOTA identity verifiable credentials
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LLM-KE: An Ontology-Aware LLM Methodology for Military Domain Knowledge Extraction
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作者 Yu Tao Ruopeng Yang +3 位作者 Yongqi Wen Yihao Zhong Kaige Jiao Xiaolei Gu 《Computers, Materials & Continua》 2026年第1期2045-2061,共17页
Since Google introduced the concept of Knowledge Graphs(KGs)in 2012,their construction technologies have evolved into a comprehensive methodological framework encompassing knowledge acquisition,extraction,representati... Since Google introduced the concept of Knowledge Graphs(KGs)in 2012,their construction technologies have evolved into a comprehensive methodological framework encompassing knowledge acquisition,extraction,representation,modeling,fusion,computation,and storage.Within this framework,knowledge extraction,as the core component,directly determines KG quality.In military domains,traditional manual curation models face efficiency constraints due to data fragmentation,complex knowledge architectures,and confidentiality protocols.Meanwhile,crowdsourced ontology construction approaches from general domains prove non-transferable,while human-crafted ontologies struggle with generalization deficiencies.To address these challenges,this study proposes an OntologyAware LLM Methodology for Military Domain Knowledge Extraction(LLM-KE).This approach leverages the deep semantic comprehension capabilities of Large Language Models(LLMs)to simulate human experts’cognitive processes in crowdsourced ontology construction,enabling automated extraction of military textual knowledge.It concurrently enhances knowledge processing efficiency and improves KG completeness.Empirical analysis demonstrates that this method effectively resolves scalability and dynamic adaptation challenges in military KG construction,establishing a novel technological pathway for advancing military intelligence development. 展开更多
关键词 Knowledge extraction natural language processing knowledge graph large language model
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UGEA-LMD: A Continuous-Time Dynamic Graph Representation Enhancement Framework for Lateral Movement Detection
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作者 Jizhao Liu Yuanyuan Shao +2 位作者 Shuqin Zhang Fangfang Shan Jun Li 《Computers, Materials & Continua》 2026年第1期1924-1943,共20页
Lateral movement represents the most covert and critical phase of Advanced Persistent Threats(APTs),and its detection still faces two primary challenges:sample scarcity and“cold start”of new entities.To address thes... Lateral movement represents the most covert and critical phase of Advanced Persistent Threats(APTs),and its detection still faces two primary challenges:sample scarcity and“cold start”of new entities.To address these challenges,we propose an Uncertainty-Driven Graph Embedding-Enhanced Lateral Movement Detection framework(UGEA-LMD).First,the framework employs event-level incremental encoding on a continuous-time graph to capture fine-grained behavioral evolution,enabling newly appearing nodes to retain temporal contextual awareness even in the absence of historical interactions and thereby fundamentally mitigating the cold-start problem.Second,in the embedding space,we model the dependency structure among feature dimensions using a Gaussian copula to quantify the uncertainty distribution,and generate augmented samples with consistent structural and semantic properties through adaptive sampling,thus expanding the representation space of sparse samples and enhancing the model’s generalization under sparse sample conditions.Unlike static graph methods that cannot model temporal dependencies or data augmentation techniques that depend on predefined structures,UGEA-LMD offers both superior temporaldynamic modeling and structural generalization.Experimental results on the large-scale LANL log dataset demonstrate that,under the transductive setting,UGEA-LMD achieves an AUC of 0.9254;even when 10%of nodes or edges are withheld during training,UGEA-LMD significantly outperforms baseline methods on metrics such as recall and AUC,confirming its robustness and generalization capability in sparse-sample and cold-start scenarios. 展开更多
关键词 Advanced persistent threat(APTs) lateral movement detection continuous-time dynamic graph data enhancement
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大语言模型构建鼻炎医案知识图谱的应用研究
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作者 李玥 洪海蓝 +1 位作者 李文林 杨涛 《计算机工程与应用》 北大核心 2025年第4期167-175,共9页
将大语言模型用于医案的自动化知识抽取,构建国医大师干祖望治疗鼻炎知识图谱,为中医药领域的智能化发展提供新思路和方法。采用干祖望教授的临床医案数据作为基础样本,使用OWL(Web ontology language)构建本体模型,确定抽取对象与关系... 将大语言模型用于医案的自动化知识抽取,构建国医大师干祖望治疗鼻炎知识图谱,为中医药领域的智能化发展提供新思路和方法。采用干祖望教授的临床医案数据作为基础样本,使用OWL(Web ontology language)构建本体模型,确定抽取对象与关系,再采用示范案例与关系列表结合的提示模板,引导大语言模型对医案数据进行自动化抽取实验,并使用Nebula Graph进行知识图谱的存储和可视化展示。与传统的知识抽取模型Bert-BiLSTM-CRF相比,ChatGPT4模型在综合指标上表现最佳,F1值达到82.75%,为快速处理非结构化医案数据提供了有效的解决方案,并实现了半自动化构建中医药领域知识图谱。利用大语言模型进行知识图谱构建,不仅为中医药领域的智能化提供了切实可行的方案,也为名老中医的诊疗经验传承和中医药知识图谱的快速构建贡献了新的研究思路,推动了中医药事业的发展。 展开更多
关键词 国医大师 干祖望 大语言模型 Nebula Graph
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浅析天河图计算
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作者 甘新标 熊锋 《计算》 2025年第4期67-74,共8页
图计算是一种专用于处理图结构数据的计算模型,广泛应用于社交网络、交通优化及军事等领域。本文概述了图计算的基本概念与核心任务,并回顾其发展历程。重点介绍了国防科技大学研发的“天河图计算系统”(TianheGraph),其通过软硬协同图... 图计算是一种专用于处理图结构数据的计算模型,广泛应用于社交网络、交通优化及军事等领域。本文概述了图计算的基本概念与核心任务,并回顾其发展历程。重点介绍了国防科技大学研发的“天河图计算系统”(TianheGraph),其通过软硬协同图分布(GraphCube)、拓扑感知通信MST和超级图存储(SuperCSR)等关键技术,显著提升了大规模图数据处理的效率与性能。天河图计算系统在Graph500排名中多次夺冠,为各行业赋能,展现了国产超算在图计算领域的领先地位。未来,图计算将与人工智能融合,推动更广泛的应用创新。 展开更多
关键词 图计算 分布式计算 图存储 图通信 超级计算机 Graph500
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列控车载设备故障诊断的知识图谱构建与应用 被引量:2
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作者 刘丹 张振海 +1 位作者 翟秋宇 余家乐 《铁道标准设计》 北大核心 2025年第5期184-192,共9页
车载设备是列车运行控制系统的核心组成部分,为减少车载设备故障发生频次和故障处理的时间损耗,需要对车载设备的运行状态和故障现象进行准确地分析和诊断。知识图谱技术作为人工智能领域的研究热点,在现有传统故障诊断方法未有效利用... 车载设备是列车运行控制系统的核心组成部分,为减少车载设备故障发生频次和故障处理的时间损耗,需要对车载设备的运行状态和故障现象进行准确地分析和诊断。知识图谱技术作为人工智能领域的研究热点,在现有传统故障诊断方法未有效利用非结构化的先验知识和处理结果不具解释性的问题上可提供新的解决思路,因此,提出一种基于知识图谱的列控车载设备故障诊断方法。实体识别是构建图谱的关键技术之一,结合传统中文实体识别方法存在识别效果不佳和全局语义难以共享问题,采用Graph Attention和CRF相结合的神经网络模型来实现实体识别。首先,以近三年某铁路局的列控车载设备典型故障分析报告作为实验数据集进行预处理;接着,对Graph Attention神经网络模型进行训练与优化,由条件随机场模型(CRF)得到最优的文本标签序列;为验证该方法在实体识别中的有效性,在同一语料环境下,将Graph Attention-CRF神经网络模型与其他3种模型作对比,结果表明,本文提出的模型F1值可达94.24%,实体识别准确率较当前主流的BiLSTM-CRF模型提升4.51%,较FLAT模型提升2.42%,测试时间也只比用时最短的BiLSTM-CRF模型多0.41 s。最后,利用设定的关系匹配规则将识别的实体进行链接和匹配来完成包含车载设备故障信息的知识图谱,并以图谱问答的故障诊断方式给维修工作人员提供决策辅助。 展开更多
关键词 列控车载设备 故障诊断 知识图谱 Graph Attention-CRF算法 智能问答 辅助决策
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Graph Transformer技术与研究进展:从基础理论到前沿应用 被引量:2
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作者 游浩 丁苍峰 +2 位作者 马乐荣 延照耀 曹璐 《计算机应用研究》 北大核心 2025年第4期975-986,共12页
图数据处理是一种用于分析和操作图结构数据的方法,广泛应用于各个领域。Graph Transformer作为一种直接学习图结构数据的模型框架,结合了Transformer的自注意力机制和图神经网络的方法,是一种新型模型。通过捕捉节点间的全局依赖关系... 图数据处理是一种用于分析和操作图结构数据的方法,广泛应用于各个领域。Graph Transformer作为一种直接学习图结构数据的模型框架,结合了Transformer的自注意力机制和图神经网络的方法,是一种新型模型。通过捕捉节点间的全局依赖关系和精确编码图的拓扑结构,Graph Transformer在节点分类、链接预测和图生成等任务中展现出卓越的性能和准确性。通过引入自注意力机制,Graph Transformer能够有效捕捉节点和边的局部及全局信息,显著提升模型效率和性能。深入探讨Graph Transformer模型,涵盖其发展背景、基本原理和详细结构,并从注意力机制、模块架构和复杂图处理能力(包括超图、动态图)三个角度进行细分分析。全面介绍Graph Transformer的应用现状和未来发展趋势,并探讨其存在的问题和挑战,提出可能的改进方法和思路,以推动该领域的研究和应用进一步发展。 展开更多
关键词 图神经网络 Graph Transformer 图表示学习 节点分类
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融合图Transformer和Vina-GPU+的多模态虚拟筛选新方法
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作者 张豪 张堃然 +2 位作者 阮晓东 沐勇 吴建盛 《南京大学学报(自然科学版)》 北大核心 2025年第1期83-93,共11页
现代药物发现面临对大规模化合物库进行虚拟筛选的挑战,提高分子对接的速度与精度是核心问题.AutoDock Vina是最受欢迎的分子对接工具之一,我们的Vina-GPU和Vina-GPU+方法在确保对接准确性的同时,分别实现了对AutoDock Vina最高50倍和6... 现代药物发现面临对大规模化合物库进行虚拟筛选的挑战,提高分子对接的速度与精度是核心问题.AutoDock Vina是最受欢迎的分子对接工具之一,我们的Vina-GPU和Vina-GPU+方法在确保对接准确性的同时,分别实现了对AutoDock Vina最高50倍和65.6倍的加速.近年来,大规模预训练模型在自然语言处理和计算机视觉领域取得了巨大成功,这种范式对解决虚拟筛选面临的重大挑战也具有巨大潜力.因此,提出一种多模态虚拟筛选新方法Vina-GPU GT,结合了Vina-GPU+分子对接技术和预训练的Graph Transformer(GT)模型,以实现快速精确的虚拟筛选.该方法包括三个连续步骤:(1)通过对已有分子属性预测的预训练GT模型进行知识蒸馏,学到一个小的SMILES Transformer(ST)模型;(2)通过ST模型推理化合物库中所有分子,并根据主动学习规则微调ST模型;(3)利用微调后的ST模型进行虚拟筛选.在三个重要靶点和两个化合物库上进行了虚拟筛选实验,并与两种虚拟筛选方法进行了比较,结果表明,Vina-GPU GT的虚拟筛选性能最优. 展开更多
关键词 虚拟筛选 Graph Transformer Vina-GPU+ 多模态 知识蒸馏 主动学习
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基于图神经网络的多粒度软件系统交互关系预测
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作者 邓文涛 程璨 +2 位作者 何鹏 陈孟瑶 李兵 《软件学报》 北大核心 2025年第5期2043-2063,共21页
当下,软件系统中元素间的交互错综复杂,涵盖了包间、类间和函数间等多种关系.准确理解这些关系对于优化系统结构以及提高软件质量至关重要.分析包间关系有助于揭示模块间的依赖性,有利于开发者更好地管理和组织软件架构;而类间关系的明... 当下,软件系统中元素间的交互错综复杂,涵盖了包间、类间和函数间等多种关系.准确理解这些关系对于优化系统结构以及提高软件质量至关重要.分析包间关系有助于揭示模块间的依赖性,有利于开发者更好地管理和组织软件架构;而类间关系的明晰理解则有助于构建更具扩展性和可维护性的代码库;清晰了解函数间关系则能够迅速定位和解决程序中的逻辑错误,提升软件的鲁棒性和可靠性.然而,现有的软件系统交互关系预测存在着粒度差异、特征不足和版本变化等问题.针对这一挑战,从软件包、类和函数这3种粒度构建相应的软件网络模型,并提出一种结合局部和全局特征的全新方法,通过软件网络的特征提取和链路预测方式,来增强对软件系统的分析和预测.该方法基于软件网络的构建和处理,具体步骤包括利用node2vec方法学习软件网络的局部特征,并结合拉普拉斯特征向量编码以综合表征节点的全局位置信息.随后,利用Graph Transformer模型进一步优化节点属性的特征向量,最终完成软件系统的交互关系预测任务.在3个Java开源项目上进行广泛的实验验证,包括版本内和跨版本的交互关系预测任务.实验结果显示,相较于基准方法,所提方法在版本内的预测任务中,平均AUC和AP值分别提升8.2%和8.5%;在跨版本预测任务中,平均AUC和AP值分别提升3.5%和2.4%. 展开更多
关键词 软件网络 交互关系预测 Graph Transformer 粒度差异 软件质量
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结合全局信息和局部信息的三维网格分割框架
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作者 张梦瑶 周杰 +1 位作者 李文婷 赵勇 《浙江大学学报(工学版)》 北大核心 2025年第5期912-919,共8页
针对Graph Transformer比较擅长捕获全局信息,但对局部精细信息的提取不够充分的问题,将图卷积神经网络(GCN)引入Graph Transformer中,得到Graph Transformer and GCN (GTG)模块,构建了能够结合全局信息和局部信息的网格分割框架. GTG... 针对Graph Transformer比较擅长捕获全局信息,但对局部精细信息的提取不够充分的问题,将图卷积神经网络(GCN)引入Graph Transformer中,得到Graph Transformer and GCN (GTG)模块,构建了能够结合全局信息和局部信息的网格分割框架. GTG模块利用Graph Transformer的全局自注意力机制和GCN的局部连接性质,不仅可以捕获全局信息,还能够加强局部精细信息的提取.为了更好地保留边界区域的信息,设计边缘保持的粗化算法,可以使粗化过程仅作用在非边界区域.利用边界信息对损失函数进行加权,提高了神经网络对边界区域的关注程度.在实验方面,通过视觉效果和定量比较证明了采用本文算法能够获得高质量的分割结果,利用消融实验表明了GTG模块和边缘保持粗化算法的有效性. 展开更多
关键词 三维网格 网格分割 Graph Transformer 图卷积神经网络(GCN) 边缘保持的粗化算法
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Graph neural networks for financial fraud detection:a review 被引量:2
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作者 Dawei CHENG Yao ZOU +1 位作者 Sheng XIANG Changjun JIANG 《Frontiers of Computer Science》 2025年第9期77-91,共15页
The landscape of financial transactions has grown increasingly complex due to the expansion of global economic integration and advancements in information technology.This complexity poses greater challenges in detecti... The landscape of financial transactions has grown increasingly complex due to the expansion of global economic integration and advancements in information technology.This complexity poses greater challenges in detecting and managing financial fraud.This review explores the role of Graph Neural Networks(GNNs)in addressing these challenges by proposing a unified framework that categorizes existing GNN methodologies applied to financial fraud detection.Specifically,by examining a series of detailed research questions,this review delves into the suitability of GNNs for financial fraud detection,their deployment in real-world scenarios,and the design considerations that enhance their effectiveness.This review reveals that GNNs are exceptionally adept at capturing complex relational patterns and dynamics within financial networks,significantly outperforming traditional fraud detection methods.Unlike previous surveys that often overlook the specific potentials of GNNs or address them only superficially,our review provides a comprehensive,structured analysis,distinctly focusing on the multifaceted applications and deployments of GNNs in financial fraud detection.This review not only highlights the potential of GNNs to improve fraud detection mechanisms but also identifies current gaps and outlines future research directions to enhance their deployment in financial systems.Through a structured review of over 100 studies,this review paper contributes to the understanding of GNN applications in financial fraud detection,offering insights into their adaptability and potential integration strategies. 展开更多
关键词 financial fraud detection graph neural networks data mining
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TMC-GCN: Encrypted Traffic Mapping Classification Method Based on Graph Convolutional Networks 被引量:1
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作者 Baoquan Liu Xi Chen +2 位作者 Qingjun Yuan Degang Li Chunxiang Gu 《Computers, Materials & Continua》 2025年第2期3179-3201,共23页
With the emphasis on user privacy and communication security, encrypted traffic has increased dramatically, which brings great challenges to traffic classification. The classification method of encrypted traffic based... With the emphasis on user privacy and communication security, encrypted traffic has increased dramatically, which brings great challenges to traffic classification. The classification method of encrypted traffic based on GNN can deal with encrypted traffic well. However, existing GNN-based approaches ignore the relationship between client or server packets. In this paper, we design a network traffic topology based on GCN, called Flow Mapping Graph (FMG). FMG establishes sequential edges between vertexes by the arrival order of packets and establishes jump-order edges between vertexes by connecting packets in different bursts with the same direction. It not only reflects the time characteristics of the packet but also strengthens the relationship between the client or server packets. According to FMG, a Traffic Mapping Classification model (TMC-GCN) is designed, which can automatically capture and learn the characteristics and structure information of the top vertex in FMG. The TMC-GCN model is used to classify the encrypted traffic. The encryption stream classification problem is transformed into a graph classification problem, which can effectively deal with data from different data sources and application scenarios. By comparing the performance of TMC-GCN with other classical models in four public datasets, including CICIOT2023, ISCXVPN2016, CICAAGM2017, and GraphDapp, the effectiveness of the FMG algorithm is verified. The experimental results show that the accuracy rate of the TMC-GCN model is 96.13%, the recall rate is 95.04%, and the F1 rate is 94.54%. 展开更多
关键词 Encrypted traffic classification deep learning graph neural networks multi-layer perceptron graph convolutional networks
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基于RPA和Graph RAG的财务共享辅助系统设计与应用 被引量:2
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作者 张赣江 林铭 +1 位作者 赖占添 刘晔 《铁路计算机应用》 2025年第4期73-76,共4页
为解决财务人员数字技术应用能力不足、传统财务流程中数据采集质量差导致重复返工、人工数据处理效率低等问题,设计开发了财务共享辅助系统。采用机器人流程自动化(RPA,Robotic Process Automation)和图检索增强生成(Graph RAG,Graph-b... 为解决财务人员数字技术应用能力不足、传统财务流程中数据采集质量差导致重复返工、人工数据处理效率低等问题,设计开发了财务共享辅助系统。采用机器人流程自动化(RPA,Robotic Process Automation)和图检索增强生成(Graph RAG,Graph-based Retrieval-Augmented Generation)技术,实现数据填报收集、RPA自动化处理、智能问答等功能,显著提升财务报账效率,为铁路局集团公司财务共享中心的建设提供支撑。 展开更多
关键词 机器人流程自动化 图检索增强生成(Graph RAG) 财务共享 智能问答 大模型
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