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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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基于GraphRAG的中国马铃薯新品种知识图谱构建 被引量:1
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作者 韦一金 任有强 +3 位作者 赵慧 樊景超 方沩 闫燊 《植物遗传资源学报》 北大核心 2025年第6期1229-1241,共13页
马铃薯是世界第四大主粮作物,拥有较高的产量潜力,为应对未来的粮食安全挑战,需要选育具有稳定抗病性的早熟高产马铃薯品种。为助力马铃薯新品种选育,明确目前中国马铃薯选育品种现状,以中国知网(CNKI)数据库中227篇马铃薯选育文献为研... 马铃薯是世界第四大主粮作物,拥有较高的产量潜力,为应对未来的粮食安全挑战,需要选育具有稳定抗病性的早熟高产马铃薯品种。为助力马铃薯新品种选育,明确目前中国马铃薯选育品种现状,以中国知网(CNKI)数据库中227篇马铃薯选育文献为研究对象,利用GraphRAG和Qwen2-70B-instruct构建知识图谱并使用Gephi实现可视化。基于所构建的知识图谱,分析近几年中国选育的马铃薯新品种的系谱、抗性和生育期,结果表明2004-2024年马铃薯新品种选育使用较多的亲本为冀张薯8号、斯凡特、费乌瑞它和早大白等,马铃薯选育品种大多对晚疫病有抗性,且生育期大多为中晚熟、晚熟。本研究探索了使用大语言模型快速构建马铃薯新品种选育研究知识图谱的实现路径,并对227个马铃薯选育品种进行分析,为马铃薯种质资源未来的发掘利用提供参考。 展开更多
关键词 知识图谱 马铃薯种质资源 大语言模型 农业
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基于CNN-GraphSAGE双分支特征融合的齿轮箱故障诊断方法 被引量:1
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作者 韩延 吴迪 +1 位作者 黄庆卿 张焱 《电子测量与仪器学报》 北大核心 2025年第3期115-124,共10页
针对卷积神经网络(CNN)在振动数据结构信息上挖掘不足导致故障诊断精度不高的问题,提出一种基于卷积神经网络与图采样和聚合网络(CNN-GraphSAGE)双分支特征融合的齿轮箱故障诊断方法。首先,对齿轮箱振动数据进行小波包分解,利用分解后... 针对卷积神经网络(CNN)在振动数据结构信息上挖掘不足导致故障诊断精度不高的问题,提出一种基于卷积神经网络与图采样和聚合网络(CNN-GraphSAGE)双分支特征融合的齿轮箱故障诊断方法。首先,对齿轮箱振动数据进行小波包分解,利用分解后的小波包特征系数构建包含节点和边的图结构数据;然后,建立CNN-GraphSAGE双分支特征提取网络,在CNN分支中采用空洞卷积网络提取数据的全局特征,在GraphSAGE网络分支中通过多层特征融合策略来挖掘数据结构中隐含的关联信息;最后,基于SKNet注意力机制融合提取的双分支特征,并输入全连接层中实现对齿轮箱的故障诊断。为验证研究方法在齿轮箱故障诊断上的优良性能,首先对所提方法进行消融实验,然后在无添加噪声和添加1 dB噪声的条件下进行对比实验。实验结果表明,即使在1 dB噪声的条件下,研究方法的平均诊断精度为92.07%,均高于其他对比模型,证明了研究方法能够有效地识别齿轮箱的各类故障。 展开更多
关键词 图卷积神经网络 卷积神经网络 故障诊断 注意力机制
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一种基于GraphRAG的航天器故障辅助定位方法
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作者 艾绍洁 何宇 +2 位作者 张伟 肖雪迪 张凌浩 《航天器工程》 北大核心 2025年第4期84-90,共7页
随着大语言模型等人工智能技术的突破性发展,以简洁、高效的方式基于现有知识构建垂直领域专家系统已成为可能。文章提出了一种基于图检索增强生成的航天器故障辅助定位方法,旨在依托归零知识本体建模,驱动大模型精确、快速地辅助定位... 随着大语言模型等人工智能技术的突破性发展,以简洁、高效的方式基于现有知识构建垂直领域专家系统已成为可能。文章提出了一种基于图检索增强生成的航天器故障辅助定位方法,旨在依托归零知识本体建模,驱动大模型精确、快速地辅助定位故障。首先,通过半自动知识清洗和大模型提取,自主构建归零知识图谱;然后,利用社区发现和基于图的多跳检索增强大模型集成智能体;最后,开发故障辅助定位系统,通过交互式推理辅助专家精准定位故障。工程实例验证表明,所提方法大幅降低了知识固化成本、显著提升了故障定位性能,验证了其可行性和优越性。 展开更多
关键词 航天器故障定位 知识图谱 基于图的检索增强生成 专家系统
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基于大模型与GraphRAG的胶东金矿智能搜索技术
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作者 李博文 王永志 +4 位作者 丁正江 王斌 温世博 董宇浩 纪政 《地学前缘》 北大核心 2025年第4期155-164,共10页
胶东金矿是我国东部重要的金矿资源集中区,其地质信息复杂、知识体系庞大,传统的信息检索方式难以满足矿产勘查中对语义理解与知识推理的高阶需求。为提升地质知识服务效率,本文基于GraphRAG(知识图谱增强型检索生成)技术,构建了面向胶... 胶东金矿是我国东部重要的金矿资源集中区,其地质信息复杂、知识体系庞大,传统的信息检索方式难以满足矿产勘查中对语义理解与知识推理的高阶需求。为提升地质知识服务效率,本文基于GraphRAG(知识图谱增强型检索生成)技术,构建了面向胶东金矿领域的智能搜索问答系统。研究以知网上胶东金矿相关的论文为语料来源,利用OCR与大语言模型(LLM)技术进行文本解析与语义标准化处理,形成覆盖矿化类型、控矿构造、矿物组合等核心概念的本体知识体系。系统通过提示工程驱动的大模型实现实体与关系自动抽取,构建结构化知识图谱,并集成于图数据库Neo4j中。进一步融合语义嵌入与社区聚类算法,构建知识索引网络,支持自然语言问答、语义扩展与知识溯源等功能。评估结果表明:该系统在回答准确性、上下文精度与知识可解释性等方面优于传统RAG方法及ChatGPT-4o等通用模型,具备更高的专业适应性和推理能力。研究结果可为金矿领域的智能化信息服务提供新型技术路径,也为图谱增强语言模型在地学知识管理中的应用探索提供理论支持。 展开更多
关键词 graphRAG 知识图谱 大语言模型 胶东金矿 知识问答
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CondGraph:一个条件知识图谱的存储和查询系统
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作者 马杰生 王理庚 +2 位作者 杨晓春 李发明 王斌 《中文信息学报》 北大核心 2025年第6期35-45,共11页
知识图谱(KG)在人工智能应用中发挥着重要作用。然而现有工作忽略了事实中的条件信息,限制了传统KG的表达能力。因此,条件知识图谱(CKG)被提出,CKG可以有效地表示条件信息,进一步加强知识图谱的表达能力。但现有CKG工作只侧重于从文本... 知识图谱(KG)在人工智能应用中发挥着重要作用。然而现有工作忽略了事实中的条件信息,限制了传统KG的表达能力。因此,条件知识图谱(CKG)被提出,CKG可以有效地表示条件信息,进一步加强知识图谱的表达能力。但现有CKG工作只侧重于从文本中提取条件知识,而较少关注对提取出的条件知识的管理。为有效管理CKG,该文提出CondGraph,一个可以支持从存储到查询整个CKG管理过程的系统。CondGraph可以将任何形式的用于表示条件知识图谱的嵌套三元组转换为规范形式,并将其存储在分层树状数据结构中。此外,该文提出了CKG上带有条件约束的查询定义并设计和实现了查询算法,以支持高效的CKG查询。实验结果表明,与现有的图数据库相比,CondGraph将CKG查询的性能平均提高了1~3个数量级。 展开更多
关键词 条件知识图谱 图数据库 知识图谱查询
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基于GraphSAGE-MGAT的工控系统入侵检测方法
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作者 胡育鸣 王华忠 《华东理工大学学报(自然科学版)》 北大核心 2025年第2期270-276,共7页
提出一种融合了图随机采样与聚合(GraphSAGE)和改进的图注意力网络(GAT)的工控入侵检测图神经网络算法,以处理工控入侵检测中存在的数据特征种类多和数量大等复杂特性。首先将入侵检测流量数据构建为图结构形式,利用GraphSAGE采样和聚... 提出一种融合了图随机采样与聚合(GraphSAGE)和改进的图注意力网络(GAT)的工控入侵检测图神经网络算法,以处理工控入侵检测中存在的数据特征种类多和数量大等复杂特性。首先将入侵检测流量数据构建为图结构形式,利用GraphSAGE采样和聚合邻居节点信息得到节点的embedding向量,降低图结构空间复杂度,提高对大量数据处理的效率。运用改进的多头图注意力机制,丰富捕获的特征信息,计算节点之间的相关性和重要性,为各个节点分配相应权重,提高分类精准度。将该方法在工控数据集上验证,实验结果表明,该方法具有更好的时间效率以及更高的检测精度。 展开更多
关键词 工控系统 入侵检测 图随机采样与聚合 图注意力网络 图结构
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Construction of a Maritime Knowledge Graph Using GraphRAG for Entity and Relationship Extraction from Maritime Documents 被引量:1
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作者 Yi Han Tao Yang +2 位作者 Meng Yuan Pinghua Hu Chen Li 《Journal of Computer and Communications》 2025年第2期68-93,共26页
In the international shipping industry, digital intelligence transformation has become essential, with both governments and enterprises actively working to integrate diverse datasets. The domain of maritime and shippi... In the international shipping industry, digital intelligence transformation has become essential, with both governments and enterprises actively working to integrate diverse datasets. The domain of maritime and shipping is characterized by a vast array of document types, filled with complex, large-scale, and often chaotic knowledge and relationships. Effectively managing these documents is crucial for developing a Large Language Model (LLM) in the maritime domain, enabling practitioners to access and leverage valuable information. A Knowledge Graph (KG) offers a state-of-the-art solution for enhancing knowledge retrieval, providing more accurate responses and enabling context-aware reasoning. This paper presents a framework for utilizing maritime and shipping documents to construct a knowledge graph using GraphRAG, a hybrid tool combining graph-based retrieval and generation capabilities. The extraction of entities and relationships from these documents and the KG construction process are detailed. Furthermore, the KG is integrated with an LLM to develop a Q&A system, demonstrating that the system significantly improves answer accuracy compared to traditional LLMs. Additionally, the KG construction process is up to 50% faster than conventional LLM-based approaches, underscoring the efficiency of our method. This study provides a promising approach to digital intelligence in shipping, advancing knowledge accessibility and decision-making. 展开更多
关键词 Maritime Knowledge graph graphRAG Entity and Relationship Extraction Document Management
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耦合Graphab-PLUS模型的生态网络动态评估框架——以北京市中心城区为例
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作者 李豪 吴明豪 +3 位作者 詹芳芷 李虹烨 张翔 刘志成 《北京林业大学学报》 北大核心 2025年第1期95-105,共11页
【目的】探索适应城市动态发展和政策引导下的城市生态网络评估框架,为生态网络的精准化建设提供发展导向和前瞻布局。【方法】以北京市中心城区为研究对象,基于2005年和2020年两期土地利用数据,使用PLUS模型对3种城市发展情景下2035年... 【目的】探索适应城市动态发展和政策引导下的城市生态网络评估框架,为生态网络的精准化建设提供发展导向和前瞻布局。【方法】以北京市中心城区为研究对象,基于2005年和2020年两期土地利用数据,使用PLUS模型对3种城市发展情景下2035年的土地利用进行模拟,借助Graphab计算不同情景下生态网络的景观连通性指标,构建生态网络动态评估框架,厘清问题并探讨中心城区的生态建设方向。【结果】(1)在总体规划发展情景下,建设用地的扩张强度得到控制,呈现出分散式发展的趋势,整体绿色空间发展状态向好;城市扩张发展情景下建设用地向周边用地强烈扩张。(2)2005—2020年间,中心城区的连通概率指数(PC)下降了29.1%,城市生态网络有所退化。总体规划发展情景的生态网络状态改善显著,PC涨幅为62.6%;而城市扩张情景加重了生态退化的趋势,PC降幅为38.6%。(3)在个体水平上,连通概率变化指数等级分布呈现西北高,东南低的格局。总体规划发展情景下,整体网络结构趋于完整,较高等级要素数量增加;城市扩张发展情景下整体网络结构愈发支离破碎,要素等级退化显著。(4)动态评估框架上,中心城区倾向低基底特征,各区网络特征差异显著。【结论】研究通过耦合Graphab-PLUS模型,探索了城市生态网络的评估方法,构建了“基底–韧性–潜力”的三维度动态评估框架,为明确区域生态发展导向和支撑国土空间规划提供科学依据。提出了中心城区生态网络的优化建议:整体上补足区域生态短板,加强东南片区生态建设;在分区优化方面,优先提升海淀区生态网络的整体功能,着重保护石景山区的生态资源,并注重东西城区网络要素的系统性建设。 展开更多
关键词 生态网络 景观图论 情景模拟 景观连通性 北京市中心城区
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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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Graph-based multi-agent reinforcement learning for collaborative search and tracking of multiple UAVs 被引量:2
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作者 Bocheng ZHAO Mingying HUO +4 位作者 Zheng LI Wenyu FENG Ze YU Naiming QI Shaohai WANG 《Chinese Journal of Aeronautics》 2025年第3期109-123,共15页
This paper investigates the challenges associated with Unmanned Aerial Vehicle (UAV) collaborative search and target tracking in dynamic and unknown environments characterized by limited field of view. The primary obj... This paper investigates the challenges associated with Unmanned Aerial Vehicle (UAV) collaborative search and target tracking in dynamic and unknown environments characterized by limited field of view. The primary objective is to explore the unknown environments to locate and track targets effectively. To address this problem, we propose a novel Multi-Agent Reinforcement Learning (MARL) method based on Graph Neural Network (GNN). Firstly, a method is introduced for encoding continuous-space multi-UAV problem data into spatial graphs which establish essential relationships among agents, obstacles, and targets. Secondly, a Graph AttenTion network (GAT) model is presented, which focuses exclusively on adjacent nodes, learns attention weights adaptively and allows agents to better process information in dynamic environments. Reward functions are specifically designed to tackle exploration challenges in environments with sparse rewards. By introducing a framework that integrates centralized training and distributed execution, the advancement of models is facilitated. Simulation results show that the proposed method outperforms the existing MARL method in search rate and tracking performance with less collisions. The experiments show that the proposed method can be extended to applications with a larger number of agents, which provides a potential solution to the challenging problem of multi-UAV autonomous tracking in dynamic unknown environments. 展开更多
关键词 Unmanned aerial vehicle(UAV) Multi-agent reinforcement learning(MARL) graph attention network(GAT) Tracking Dynamic and unknown environment
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DIGNN-A:Real-Time Network Intrusion Detection with Integrated Neural Networks Based on Dynamic Graph
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作者 Jizhao Liu Minghao Guo 《Computers, Materials & Continua》 SCIE EI 2025年第1期817-842,共26页
The increasing popularity of the Internet and the widespread use of information technology have led to a rise in the number and sophistication of network attacks and security threats.Intrusion detection systems are cr... The increasing popularity of the Internet and the widespread use of information technology have led to a rise in the number and sophistication of network attacks and security threats.Intrusion detection systems are crucial to network security,playing a pivotal role in safeguarding networks from potential threats.However,in the context of an evolving landscape of sophisticated and elusive attacks,existing intrusion detection methodologies often overlook critical aspects such as changes in network topology over time and interactions between hosts.To address these issues,this paper proposes a real-time network intrusion detection method based on graph neural networks.The proposedmethod leverages the advantages of graph neural networks and employs a straightforward graph construction method to represent network traffic as dynamic graph-structured data.Additionally,a graph convolution operation with a multi-head attention mechanism is utilized to enhance the model’s ability to capture the intricate relationships within the graph structure comprehensively.Furthermore,it uses an integrated graph neural network to address dynamic graphs’structural and topological changes at different time points and the challenges of edge embedding in intrusion detection data.The edge classification problem is effectively transformed into node classification by employing a line graph data representation,which facilitates fine-grained intrusion detection tasks on dynamic graph node feature representations.The efficacy of the proposed method is evaluated using two commonly used intrusion detection datasets,UNSW-NB15 and NF-ToN-IoT-v2,and results are compared with previous studies in this field.The experimental results demonstrate that our proposed method achieves 99.3%and 99.96%accuracy on the two datasets,respectively,and outperforms the benchmark model in several evaluation metrics. 展开更多
关键词 Intrusion detection graph neural networks attention mechanisms line graphs dynamic graph neural networks
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基于CNN-GraphSAGE的风口图像多尺度提取与识别模型 被引量:1
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作者 李福民 王靖 +3 位作者 刘小杰 段一凡 张旭升 吕庆 《钢铁》 北大核心 2025年第1期40-50,共11页
高炉风口的各项状态指标对指导高炉顺行具有重要意义。长期以来,风口状态监测依赖人工观察和经验判断,存在着风口异常监测响应不及时和诊断不准确等问题。为了应对这一现状,在国内某钢铁厂2023年11-12月高炉风口图像的基础上,提出了基于... 高炉风口的各项状态指标对指导高炉顺行具有重要意义。长期以来,风口状态监测依赖人工观察和经验判断,存在着风口异常监测响应不及时和诊断不准确等问题。为了应对这一现状,在国内某钢铁厂2023年11-12月高炉风口图像的基础上,提出了基于CNN-GraphSAGE的风口图像多尺度提取与识别的方法,将风口图像进行一系列预处理后,采用卷积神经网络并行提取图像的多尺度特征信息,结合通道注意力机制动态调整不同特征通道权重,得到精细化的特征融合图。随后,采用改进的图神经网络GraphSAGE算法对特征融合图进行处理。经过多轮测试并与广泛应用的算法进行对比后,开发了基于CNN-GraphSAGE模型的高炉风口异常监测系统,可以监测挂渣、涌渣、断煤和漏水4类异常情况。相较于传统算法系统,该系统大幅度提高了风口异常监测响应速度,异常诊断准确率达93.40%,弥补了现有高炉风口监测方法的不足,极大降低了钢铁企业对风口异常诊断分析的成本,加强了对高炉炼铁过程的把控,确保其生产环节更加安全可靠。 展开更多
关键词 高炉 风口 卷积神经网络 多尺度特征提取 通道注意力 图神经网络 炼铁 钢铁
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Two-Phase Software Fault Localization Based on Relational Graph Convolutional Neural Networks 被引量:1
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作者 Xin Fan Zhenlei Fu +2 位作者 Jian Shu Zuxiong Shen Yun Ge 《Computers, Materials & Continua》 2025年第2期2583-2607,共25页
Spectrum-based fault localization (SBFL) generates a ranked list of suspicious elements by using the program execution spectrum, but the excessive number of elements ranked in parallel results in low localization accu... Spectrum-based fault localization (SBFL) generates a ranked list of suspicious elements by using the program execution spectrum, but the excessive number of elements ranked in parallel results in low localization accuracy. Most researchers consider intra-class dependencies to improve localization accuracy. However, some studies show that inter-class method call type faults account for more than 20%, which means such methods still have certain limitations. To solve the above problems, this paper proposes a two-phase software fault localization based on relational graph convolutional neural networks (Two-RGCNFL). Firstly, in Phase 1, the method call dependence graph (MCDG) of the program is constructed, the intra-class and inter-class dependencies in MCDG are extracted by using the relational graph convolutional neural network, and the classifier is used to identify the faulty methods. Then, the GraphSMOTE algorithm is improved to alleviate the impact of class imbalance on classification accuracy. Aiming at the problem of parallel ranking of element suspicious values in traditional SBFL technology, in Phase 2, Doc2Vec is used to learn static features, while spectrum information serves as dynamic features. A RankNet model based on siamese multi-layer perceptron is constructed to score and rank statements in the faulty method. This work conducts experiments on 5 real projects of Defects4J benchmark. Experimental results show that, compared with the traditional SBFL technique and two baseline methods, our approach improves the Top-1 accuracy by 262.86%, 29.59% and 53.01%, respectively, which verifies the effectiveness of Two-RGCNFL. Furthermore, this work verifies the importance of inter-class dependencies through ablation experiments. 展开更多
关键词 Software fault localization graph neural network RankNet inter-class dependency class imbalance
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基于yEd Graph Editor的矿井通风网络图自动绘制方法研究 被引量:1
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作者 王少丰 魏宗康 《能源技术与管理》 2025年第1期155-158,共4页
针对矿井通风系统网络图绘制过程中存在的绘制难度大、工作量繁重、易出错等突出问题,提出了一种基于yEd Graph Editor(yEd)软件的自动化绘制方法。详细分析了基于yEd的自动绘制原理、步骤及优势,并通过实例展示了矿井通风网络图的绘制... 针对矿井通风系统网络图绘制过程中存在的绘制难度大、工作量繁重、易出错等突出问题,提出了一种基于yEd Graph Editor(yEd)软件的自动化绘制方法。详细分析了基于yEd的自动绘制原理、步骤及优势,并通过实例展示了矿井通风网络图的绘制效果。同时,还分析了yEd在绘制矿井通风系统网络图时的局限性,并提出了相应的优化建议。研究结果表明,使用yEd可以显著提高绘制的速度、准确性和可靠性,从而为矿井通风系统的设计和安全管理提供了有力的技术支持。 展开更多
关键词 矿井通风 网络图绘制 自动化 yEd graph Editor
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Fingerprint-enhanced hierarchical molecular graph neural networks for property prediction 被引量:1
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作者 Shuo Liu Mengyun Chen +1 位作者 Xiaojun Yao Huanxiang Liu 《Journal of Pharmaceutical Analysis》 2025年第6期1311-1320,共10页
Accurate prediction of molecular properties is crucial for selecting compounds with ideal properties and reducing the costs and risks of trials.Traditional methods based on manually crafted features and graph-based me... Accurate prediction of molecular properties is crucial for selecting compounds with ideal properties and reducing the costs and risks of trials.Traditional methods based on manually crafted features and graph-based methods have shown promising results in molecular property prediction.However,traditional methods rely on expert knowledge and often fail to capture the complex structures and interactions within molecules.Similarly,graph-based methods typically overlook the chemical structure and function hidden in molecular motifs and struggle to effectively integrate global and local molecular information.To address these limitations,we propose a novel fingerprint-enhanced hierarchical graph neural network(FH-GNN)for molecular property prediction that simultaneously learns information from hierarchical molecular graphs and fingerprints.The FH-GNN captures diverse hierarchical chemical information by applying directed message-passing neural networks(D-MPNN)on a hierarchical molecular graph that integrates atomic-level,motif-level,and graph-level information along with their relationships.Addi-tionally,we used an adaptive attention mechanism to balance the importance of hierarchical graphs and fingerprint features,creating a comprehensive molecular embedding that integrated hierarchical mo-lecular structures with domain knowledge.Experiments on eight benchmark datasets from MoleculeNet showed that FH-GNN outperformed the baseline models in both classification and regression tasks for molecular property prediction,validating its capability to comprehensively capture molecular informa-tion.By integrating molecular structure and chemical knowledge,FH-GNN provides a powerful tool for the accurate prediction of molecular properties and aids in the discovery of potential drug candidates. 展开更多
关键词 Deep learning Hierarchical molecular graph Molecular fingerprint Molecular property prediction Directed message-passing neural network
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Methodology,progress and challenges of geoscience knowledge graph in International Big Science Program of Deep-Time Digital Earth 被引量:1
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作者 ZHU Yunqiang WANG Qiang +9 位作者 WANG Shu SUN Kai WANG Xinbing LV Hairong HU Xiumian ZHANG Jie WANG Bin QIU Qinjun YANG Jie ZHOU Chenghu 《Journal of Geographical Sciences》 2025年第5期1132-1156,共25页
Deep-time Earth research plays a pivotal role in deciphering the rates,patterns,and mechanisms of Earth's evolutionary processes throughout geological history,providing essential scientific foundations for climate... Deep-time Earth research plays a pivotal role in deciphering the rates,patterns,and mechanisms of Earth's evolutionary processes throughout geological history,providing essential scientific foundations for climate prediction,natural resource exploration,and sustainable planetary stewardship.To advance Deep-time Earth research in the era of big data and artificial intelligence,the International Union of Geological Sciences initiated the“Deeptime Digital Earth International Big Science Program”(DDE)in 2019.At the core of this ambitious program lies the development of geoscience knowledge graphs,serving as a transformative knowledge infrastructure that enables the integration,sharing,mining,and analysis of heterogeneous geoscience big data.The DDE knowledge graph initiative has made significant strides in three critical dimensions:(1)establishing a unified knowledge structure across geoscience disciplines that ensures consistent representation of geological entities and their interrelationships through standardized ontologies and semantic frameworks;(2)developing a robust and scalable software infrastructure capable of supporting both expert-driven and machine-assisted knowledge engineering for large-scale graph construction and management;(3)implementing a comprehensive three-tiered architecture encompassing basic,discipline-specific,and application-oriented knowledge graphs,spanning approximately 20 geoscience disciplines.Through its open knowledge framework and international collaborative network,this initiative has fostered multinational research collaborations,establishing a robust foundation for next-generation geoscience research while propelling the discipline toward FAIR(Findable,Accessible,Interoperable,Reusable)data practices in deep-time Earth systems research. 展开更多
关键词 deep-time Earth geoscience knowledge graph Deep-time Digital Earth International Big Science Program
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Dynamic Multi-Graph Spatio-Temporal Graph Traffic Flow Prediction in Bangkok:An Application of a Continuous Convolutional Neural Network
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作者 Pongsakon Promsawat Weerapan Sae-dan +2 位作者 Marisa Kaewsuwan Weerawat Sudsutad Aphirak Aphithana 《Computer Modeling in Engineering & Sciences》 SCIE EI 2025年第1期579-607,共29页
The ability to accurately predict urban traffic flows is crucial for optimising city operations.Consequently,various methods for forecasting urban traffic have been developed,focusing on analysing historical data to u... The ability to accurately predict urban traffic flows is crucial for optimising city operations.Consequently,various methods for forecasting urban traffic have been developed,focusing on analysing historical data to understand complex mobility patterns.Deep learning techniques,such as graph neural networks(GNNs),are popular for their ability to capture spatio-temporal dependencies.However,these models often become overly complex due to the large number of hyper-parameters involved.In this study,we introduce Dynamic Multi-Graph Spatial-Temporal Graph Neural Ordinary Differential Equation Networks(DMST-GNODE),a framework based on ordinary differential equations(ODEs)that autonomously discovers effective spatial-temporal graph neural network(STGNN)architectures for traffic prediction tasks.The comparative analysis of DMST-GNODE and baseline models indicates that DMST-GNODE model demonstrates superior performance across multiple datasets,consistently achieving the lowest Root Mean Square Error(RMSE)and Mean Absolute Error(MAE)values,alongside the highest accuracy.On the BKK(Bangkok)dataset,it outperformed other models with an RMSE of 3.3165 and an accuracy of 0.9367 for a 20-min interval,maintaining this trend across 40 and 60 min.Similarly,on the PeMS08 dataset,DMST-GNODE achieved the best performance with an RMSE of 19.4863 and an accuracy of 0.9377 at 20 min,demonstrating its effectiveness over longer periods.The Los_Loop dataset results further emphasise this model’s advantage,with an RMSE of 3.3422 and an accuracy of 0.7643 at 20 min,consistently maintaining superiority across all time intervals.These numerical highlights indicate that DMST-GNODE not only outperforms baseline models but also achieves higher accuracy and lower errors across different time intervals and datasets. 展开更多
关键词 graph neural networks convolutional neural network deep learning dynamic multi-graph SPATIO-TEMPORAL
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Occluded Gait Emotion Recognition Based on Multi-Scale Suppression Graph Convolutional Network
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作者 Yuxiang Zou Ning He +2 位作者 Jiwu Sun Xunrui Huang Wenhua Wang 《Computers, Materials & Continua》 SCIE EI 2025年第1期1255-1276,共22页
In recent years,gait-based emotion recognition has been widely applied in the field of computer vision.However,existing gait emotion recognition methods typically rely on complete human skeleton data,and their accurac... In recent years,gait-based emotion recognition has been widely applied in the field of computer vision.However,existing gait emotion recognition methods typically rely on complete human skeleton data,and their accuracy significantly declines when the data is occluded.To enhance the accuracy of gait emotion recognition under occlusion,this paper proposes a Multi-scale Suppression Graph ConvolutionalNetwork(MS-GCN).TheMS-GCN consists of three main components:Joint Interpolation Module(JI Moudle),Multi-scale Temporal Convolution Network(MS-TCN),and Suppression Graph Convolutional Network(SGCN).The JI Module completes the spatially occluded skeletal joints using the(K-Nearest Neighbors)KNN interpolation method.The MS-TCN employs convolutional kernels of various sizes to comprehensively capture the emotional information embedded in the gait,compensating for the temporal occlusion of gait information.The SGCN extracts more non-prominent human gait features by suppressing the extraction of key body part features,thereby reducing the negative impact of occlusion on emotion recognition results.The proposed method is evaluated on two comprehensive datasets:Emotion-Gait,containing 4227 real gaits from sources like BML,ICT-Pollick,and ELMD,and 1000 synthetic gaits generated using STEP-Gen technology,and ELMB,consisting of 3924 gaits,with 1835 labeled with emotions such as“Happy,”“Sad,”“Angry,”and“Neutral.”On the standard datasets Emotion-Gait and ELMB,the proposed method achieved accuracies of 0.900 and 0.896,respectively,attaining performance comparable to other state-ofthe-artmethods.Furthermore,on occlusion datasets,the proposedmethod significantly mitigates the performance degradation caused by occlusion compared to other methods,the accuracy is significantly higher than that of other methods. 展开更多
关键词 KNN interpolation multi-scale temporal convolution suppression graph convolutional network gait emotion recognition human skeleton
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Spectral Conditions for Forbidden Subgraphs in Bipartite Graphs
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作者 REN Yuan ZHANG Jing ZHANG Zhiyuan 《数学进展》 北大核心 2025年第3期433-448,共16页
A graph G is H-free,if it contains no H as a subgraph.A graph G is said to be H-minor free,if it does not contain H as a minor.In 2010,Nikiforov asked that what the maximum spectral radius of an H-free graph of order ... A graph G is H-free,if it contains no H as a subgraph.A graph G is said to be H-minor free,if it does not contain H as a minor.In 2010,Nikiforov asked that what the maximum spectral radius of an H-free graph of order n is.In this paper,we consider some Brualdi-Solheid-Turan type problems on bipartite graphs.In 2015,Zhai,Lin and Gong in[Linear Algebra Appl.,2015,471:21-27]proved that if G is a bipartite graph with order n≥2k+2 and ρ(G)≥ρ(K_(k,n-k)),then G contains a C_(2k+2) unless G≌K_(k,n-k).First,we give a new and more simple proof for the above theorem.Second,we prove that if G is a bipartite graph with order n≥2k+2 and ρ(G)≥ρ(K_(k,n-k)),then G contains all T_(2k+3) unless G≌K_(k,n-k).Finally,we prove that among all outerplanar bipartite graphs on n≥308026 vertices,K_(1,n-1) attains the maximum spectral radius. 展开更多
关键词 CYCLE TREE outerplanar graph bipartite graph spectral radius
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