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Note on 2-edge-colorings of complete graphs with small monochromatic k-connected subgraphs
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作者 JIN Ze-min WANG Yu-ling WEN Shi-li 《Applied Mathematics(A Journal of Chinese Universities)》 SCIE CSCD 2014年第2期249-252,共4页
Bollobas and Gyarfas conjectured that for n 〉 4(k - 1) every 2-edge-coloring of Kn contains a monochromatic k-connected subgraph with at least n - 2k + 2 vertices. Liu, et al. proved that the conjecture holds when... Bollobas and Gyarfas conjectured that for n 〉 4(k - 1) every 2-edge-coloring of Kn contains a monochromatic k-connected subgraph with at least n - 2k + 2 vertices. Liu, et al. proved that the conjecture holds when n 〉 13k - 15. In this note, we characterize all the 2-edge-colorings of Kn where each monochromatic k-connected subgraph has at most n - 2k + 2 vertices for n ≥ 13k - 15. 展开更多
关键词 monochromatic subgraph k-connected subgraph 2-edge-coloring.
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Accurate querying of frequent subgraphs in power grid graph data 被引量:2
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作者 Aihua Zhou Lipeng Zhu +1 位作者 Xinxin Wu Hongbin Qiu 《Global Energy Interconnection》 2019年第1期78-84,共7页
With the development of information technology, the amount of power grid topology data has gradually increased. Therefore, accurate querying of this data has become particularly important. Several researchers have cho... With the development of information technology, the amount of power grid topology data has gradually increased. Therefore, accurate querying of this data has become particularly important. Several researchers have chosen different indexing methods in the filtering stage to obtain more optimized query results because currently there is no uniform and efficient indexing mechanism that achieves good query results. In the traditional algorithm, the hash table for index storage is prone to "collision" problems, which decrease the index construction efficiency. Aiming at the problem of quick index entry, based on the construction of frequent subgraph indexes, a method of serialized storage optimization based on multiple hash tables is proposed. This method mainly uses the exploration sequence to make the keywords evenly distributed; it avoids conflicts of the stored procedure and performs a quick search of the index. The proposed algorithm mainly adopts the "filterverify" mechanism; in the filtering stage, the index is first established offline, and then the frequent subgraphs are found using the "contains logic" rule to obtain the candidate set. Experimental results show that this method can reduce the time and scale of candidate set generation and improve query efficiency. 展开更多
关键词 POWER grid GRAPH database GRAPH computing Multi-Hash TABLE Frequent subgraphS
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ON THE ASCENDING SUBGRAPH DECOMPOSITIONS OF REGULAR GRAPHS
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作者 CHENHUAITANG MAKEJIE 《Applied Mathematics(A Journal of Chinese Universities)》 SCIE CSCD 1998年第2期165-170,共6页
The definition of the ascending subgraph decomposition was given by Alavi. It has been conjectured that every graph of positive size has an ascending subgraph decomposition. In this paper it is proved that the regular... The definition of the ascending subgraph decomposition was given by Alavi. It has been conjectured that every graph of positive size has an ascending subgraph decomposition. In this paper it is proved that the regular graphs under some conditions do have an ascending subgraph decomposition. 展开更多
关键词 Ascending subgraph decomposition regular graph induced subgraph
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Subgraph Matching Using Graph Neural Network 被引量:2
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作者 GnanaJothi Raja Baskararaja MeenaRani Sundaramoorthy Manickavasagam 《Journal of Intelligent Learning Systems and Applications》 2012年第4期274-278,共5页
Subgraph matching problem is identifying a target subgraph in a graph. Graph neural network (GNN) is an artificial neural network model which is capable of processing general types of graph structured data. A graph ma... Subgraph matching problem is identifying a target subgraph in a graph. Graph neural network (GNN) is an artificial neural network model which is capable of processing general types of graph structured data. A graph may contain many subgraphs isomorphic to a given target graph. In this paper GNN is modeled to identify a subgraph that matches the target graph along with its characteristics. The simulation results show that GNN is capable of identifying a target sub-graph in a graph. 展开更多
关键词 subgraph Matching GRAPH NEURAL NETWORK Backpropagation RECURRENT NEURAL NETWORK FEEDFORWARD NEURAL NETWORK
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k-Factors and Spanning Subgraph in Graphs
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作者 WANG Zhi-guo ZHANG Yi 《Chinese Quarterly Journal of Mathematics》 CSCD 北大核心 2006年第1期143-147,共5页
In this paper, we discussed k-factors and spanning subgraph, and propose a conjecture which will lead to a series of important conclusion.
关键词 K-FACTOR 2-connected graph spanning subgraph
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On the Ascending Subgraph Decomposition Problem
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作者 赵光锋 董会英 +1 位作者 王朝霞 徐付霞 《Chinese Quarterly Journal of Mathematics》 CSCD 1999年第2期52-58, ,共7页
Alavi and his fellows defined the concept of ascending subgraph decomposition of a graph and conjectured that every graph with positive size has an ascending subgraph decomposition in paper [1]. Paper [2] proved that ... Alavi and his fellows defined the concept of ascending subgraph decomposition of a graph and conjectured that every graph with positive size has an ascending subgraph decomposition in paper [1]. Paper [2] proved that K n-R n-1 has a star ascending subgraph decomposition,here K n is the complete graph with order n and R n-1 is a subgraph of K n with size at most n-1. In paper [3],Ma Kejie and Chen Huaitang proved that K n-R n has an ascending subgraph decomposition when the size of R n is not greater than n. In this paper we will prove K n-R has an ascending subgraph decomposition when the size of R is less than 3n/2. This paper will also give the concept of comet and prove that K n-R n-1 has a comet ascending subgraph decomposition. 展开更多
关键词 GRAPH COMET ascending subgraph decomposition CONJECTURE
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Inductive Relation Prediction by Disentangled Subgraph Structure
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作者 Guiduo Duan Rui Guo +2 位作者 Wenlong Luo Guangchun Luo Tianxi Huang 《Tsinghua Science and Technology》 SCIE EI CAS CSCD 2024年第5期1566-1579,共14页
Currently,most existing inductive relation prediction approaches are based on subgraph structures,with subgraph features extracted using graph neural networks to predict relations.However,subgraphs may contain disconn... Currently,most existing inductive relation prediction approaches are based on subgraph structures,with subgraph features extracted using graph neural networks to predict relations.However,subgraphs may contain disconnected regions,which usually represent different semantic ranges.Because not all semantic information about the regions is helpful in relation prediction,we propose a relation prediction model based on a disentangled subgraph structure and implement a feature updating approach based on relevant semantic aggregation.To indirectly achieve the disentangled subgraph structure from a semantic perspective,the mapping of entity features into different semantic spaces and the aggregation of related semantics on each semantic space are updated.The disentangled model can focus on features having higher semantic relevance in the prediction,thus addressing a problem with existing approaches,which ignore the semantic differences in different subgraph structures.Furthermore,using a gated recurrent neural network,this model enhances the features of entities by sorting them by distance and extracting the path information in the subgraphs.Experimentally,it is shown that when there are numerous disconnected regions in the subgraph,our model outperforms existing mainstream models in terms of both Area Under the Curve-Precision-Recall(AUC-PR)and Hits@10.Experiments prove that semantic differences in the knowledge graph can be effectively distinguished and verify the effectiveness of this method. 展开更多
关键词 disentangled subgraph structure knowledge graph completion Gated Recurrent Unit(GRU) feature updating
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A subgraph matching algorithm based on subgraph index for knowledge graph 被引量:1
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作者 Yunhao SUN Guanyu LI +2 位作者 Jingjing DU Bo NING Heng CHEN 《Frontiers of Computer Science》 SCIE EI CSCD 2022年第3期123-140,共18页
The problem of subgraph matching is one fundamental issue in graph search,which is NP-Complete problem.Recently,subgraph matching has become a popular research topic in the field of knowledge graph analysis,which has ... The problem of subgraph matching is one fundamental issue in graph search,which is NP-Complete problem.Recently,subgraph matching has become a popular research topic in the field of knowledge graph analysis,which has a wide range of applications including question answering and semantic search.In this paper,we study the problem of subgraph matching on knowledge graph.Specifically,given a query graph q and a data graph G,the problem of subgraph matching is to conduct all possible subgraph isomorphic mappings of q on G.Knowledge graph is formed as a directed labeled multi-graph having multiple edges between a pair of vertices and it has more dense semantic and structural features than general graph.To accelerate subgraph matching on knowledge graph,we propose a novel subgraph matching algorithm based on subgraph index for knowledge graph,called as FGqT-Match.The subgraph matching algorithm consists of two key designs.One design is a subgraph index of matching-driven flow graph(FGqT),which reduces redundant calculations in advance.Another design is a multi-label weight matrix,which evaluates a near-optimal matching tree for minimizing the intermediate candidates.With the aid of these two key designs,all subgraph isomorphic mappings are quickly conducted only by traversing FGqj.Extensive empirical studies on real and synthetic graphs demonstrate that our techniques outperform the state-of-the-art algorithms. 展开更多
关键词 knowledge graph subgraph matching subgraph index matching tree
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机场飞行区CPS网络建模及韧性评估
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作者 王兴隆 邱鑫 魏奕雯 《中国安全科学学报》 北大核心 2025年第2期49-56,共8页
为评估机场飞行区信息物理系统(CPS)的韧性,并为紧急情况下的快速恢复提供参考,以飞行区管制网为信息网,飞行区滑行路径网为物理网,构建精细化、实时化的机场飞行区CPS网络模型;以西安咸阳机场飞行区CPS为例,针对机场飞行区CPS网络,选... 为评估机场飞行区信息物理系统(CPS)的韧性,并为紧急情况下的快速恢复提供参考,以飞行区管制网为信息网,飞行区滑行路径网为物理网,构建精细化、实时化的机场飞行区CPS网络模型;以西安咸阳机场飞行区CPS为例,针对机场飞行区CPS网络,选取最大连通子图相对值计算网络的连通性,并结合鲁棒性、性能损失和综合韧性指标评估网络韧性;对比不同扰动-恢复策略下的机场飞行区CPS情况,以确定出最佳恢复策略。结果表明:介数扰动对管制网破坏最大,度值扰动对滑行路径网破坏最大;采用介数恢复能够使机场飞行区CPS韧性得到较快恢复;在随机扰动下,机场飞行区CPS网络展现出较高的韧性水平。 展开更多
关键词 机场飞行区 信息物理系统(CPS) 管制网 网络模型 韧性评估 介数扰动 度值扰动 最大连通子图相对值
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SbSER:基于外部子图生成的大语言模型分步增强推理框架
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作者 冯拓宇 王刚亮 +3 位作者 乔子剑 李伟平 张雨松 郭庆浪 《计算机科学与探索》 北大核心 2025年第2期367-373,共7页
大语言模型(LLM)自问世以来在各种任务中取得了显著的成功,尤其是在机器翻译、文本生成、问答系统等任务中的卓越表现,它们的应用也迅速扩展到了更多复杂的任务中。尽管LLM在多种任务中展现了强大的能力,但在需要深入推理和逻辑推导的... 大语言模型(LLM)自问世以来在各种任务中取得了显著的成功,尤其是在机器翻译、文本生成、问答系统等任务中的卓越表现,它们的应用也迅速扩展到了更多复杂的任务中。尽管LLM在多种任务中展现了强大的能力,但在需要深入推理和逻辑推导的任务场景中,它们仍然面临显著的挑战。由于模型训练过程中依赖大量的文本数据,往往难以全面涵盖所有领域的专业知识,导致LLM在处理特定领域问题时容易产生“幻觉”问题,即输出不准确或与实际知识不符的答案。该问题可以通过在大语言模型推理中引入外部知识图谱(KG)来辅助解决。提出基于外部子图生成的大模型分步增强推理框架(SbSER)。通过生成清晰的子图Schema引导大模型完成准确的语义解析以完成问题到逻辑查询语句的转换,将知识三元组导入图数据库中以完成准确的知识查询,通过采用直接查询推理和联合推理两种推理方式实现问题的最终增强推理输出。实验表明,提出的SbSER在多个数据集上取得优异结果,显著提升了LLM在解决复杂问题上的能力。 展开更多
关键词 大语言模型 子图生成 分步推理
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基于多尺度图注意力网络的电力系统暂态稳定评估
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作者 傅太国屹 杜友田 +2 位作者 吕昊 李宗翰 刘俊 《电力系统自动化》 北大核心 2025年第3期60-70,共11页
已有基于图深度学习的暂态稳定评估方法考虑了电网的拓扑结构特征,但对电网拓扑结构图中多尺度子图间的信息传递特性没有进行有效建模,导致判稳模型对电网局部与全局动态耦合关系的捕捉不足,降低了模型在复杂扰动下的判稳精度。因此,提... 已有基于图深度学习的暂态稳定评估方法考虑了电网的拓扑结构特征,但对电网拓扑结构图中多尺度子图间的信息传递特性没有进行有效建模,导致判稳模型对电网局部与全局动态耦合关系的捕捉不足,降低了模型在复杂扰动下的判稳精度。因此,提出了一种融合多尺度子图信息传递过程的功角暂态稳定评估方法。首先,提出并构建了一种k阶图注意力网络,以不同尺度的电网拓扑子图作为图深度学习中特征提取的基本单元。然后,通过注意力机制为特征聚合分配自适应权重,以挖掘实际电网中不同细粒度区域之间的特性。最后,通过CEPRI-TAS-173系统验证了所提方法的可行性和有效性。 展开更多
关键词 暂态稳定评估 深度学习 多尺度子图 特征提取 图注意力网络
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基于图重构和子图挖掘的僵尸网络检测方法
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作者 景永俊 吴悔 +1 位作者 陈旭 宋吉飞 《郑州大学学报(工学版)》 CAS 北大核心 2025年第1期34-41,共8页
针对伪装后僵尸网络主机难以检测的问题,提出一种基于图重构和子图挖掘的僵尸网络检测方法(GR-SGM)。首先,将网络数据转化为图数据,并对其进行重构以此增强主机节点特征表示;其次,基于重构图中拓扑结构、节点的特征和位置变化设计僵尸... 针对伪装后僵尸网络主机难以检测的问题,提出一种基于图重构和子图挖掘的僵尸网络检测方法(GR-SGM)。首先,将网络数据转化为图数据,并对其进行重构以此增强主机节点特征表示;其次,基于重构图中拓扑结构、节点的特征和位置变化设计僵尸网络子图评分函数,以此捕捉伪装后的特征,提取出僵尸网络子图,并对原始图和重构图进行预检测,以提高检测的准确率和效率,减少重构误差;最后,对预检测结果和僵尸网络子图进行综合评分,以获取完整的僵尸网络信息。在ISCX2014僵尸网络数据集和CICIDS2017僵尸网络数据集上的实验结果表明:GR-SGM的检测准确率分别达到99.98%和99.91%,F 1分别达到99.94%和99.65%,相较于其他僵尸网络检测模型,GR-SGM能更加高效准确地识别僵尸网络节点,同时具有更低的误报率。 展开更多
关键词 僵尸网络 子图挖掘 图重构 网络安全 预检测
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A matching algorithm between precursory 3D process model and 2D working procedure drawing based on subgraph isomorphism 被引量:4
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作者 HUANG Rui ZHANG ShuSheng +1 位作者 FAN HaiTao TAO Jun 《Science China(Technological Sciences)》 SCIE EI CAS 2011年第7期1826-1832,共7页
To meet the urgent requirement of enterprises for three-dimensional (3D) process models, an approach based on subgraph isomorphism is proposed to solve the matching problem between precursory 3D process model and 2D w... To meet the urgent requirement of enterprises for three-dimensional (3D) process models, an approach based on subgraph isomorphism is proposed to solve the matching problem between precursory 3D process model and 2D working procedure drawings. First, the projection drawings of the precursory 3D process model are obtained, then the primitives are extracted and the attributed adjacency graph (AAG) is constructed. Finally, by taking the 2D working procedure drawing as the AAG, and the projection drawing as the whole AAG, the matching problem between precursory 3D process model and 2D working procedure drawings is translated into the problem of subgraph isomorphism. To raise the matching efficiency, the AAG is partitioned, and the vertexes of the graph are classified effectively using the vertex’s attributes. Experimental results show that this method is able to support exact match and the matching efficiency can meet the requirement of practical applications. 展开更多
关键词 subgraph isomorphism process model three-dimensional model reconstruction working procedure drawing
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Extracting Semantic Subgraphs to Capture the Real Meanings of Ontology Elements 被引量:2
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作者 汪鹏 徐宝文 周毓明 《Tsinghua Science and Technology》 SCIE EI CAS 2010年第6期724-733,共10页
An element may have heterogeneous semantic interpretations in different ontologies. Therefore, understanding the real local meanings of elements is very useful for ontology operations such as querying and reasoning, w... An element may have heterogeneous semantic interpretations in different ontologies. Therefore, understanding the real local meanings of elements is very useful for ontology operations such as querying and reasoning, which are the foundations for many applications including semantic searching, ontology matching, and linked data analysis. However, since different ontologies have different preferences to describe their elements, obtaining the semantic context of an element is an open problem. A semantic subgraph was proposed to capture the real meanings of ontology elements. To extract the semantic subgraphs, a hybrid ontology graph is used to represent the semantic relations between elements. An extracting algorithm based on an electrical circuit model is then used with new conductivity calculation rules to improve the quality of the semantic subgraphs. The evaluation results show that the semantic subgraphs properly capture the local meanings of elements. Ontology matching based on semantic subgraphs also demonstrates that the semantic subgraph is a promising technique for ontology applications. 展开更多
关键词 ONTOLOGY ontology graph semantic subgraph ontology matching
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融合图神经网络的高效子图匹配算法
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作者 薛欣 朱天晨 +2 位作者 孙庆赟 周号益 李建欣 《计算机研究与发展》 北大核心 2025年第3期694-708,共15页
子图匹配是在大型目标图中找出给定查询子图的全部匹配位置,在社交网络、生物化学和认知科学等多个领域都具有关键意义.基于回溯搜索的子图匹配算法时间复杂度高,需要有效的剪枝策略减少运行时间.然而,现有启发式剪枝算法只能依据当前... 子图匹配是在大型目标图中找出给定查询子图的全部匹配位置,在社交网络、生物化学和认知科学等多个领域都具有关键意义.基于回溯搜索的子图匹配算法时间复杂度高,需要有效的剪枝策略减少运行时间.然而,现有启发式剪枝算法只能依据当前状态的粗略邻域信息做出结构冲突判断,使得大量无效状态难以被筛出,导致子图匹配的性能不佳.提出了一种高效、准确、自适应的融合图神经网络的子图匹配算法,通过图神经网络捕获细粒度邻域结构信息,生成全局结构关联,利用模型推理代替传统剪枝策略,估算剪枝概率.该算法能够在单次查询中有效利用全局信息,显著提升对无效状态的筛选效率.此外,还设计了一种数据采样机制,以缓解样本分布不均衡导致的网络训练崩溃问题.实验证明,以基于图神经网络的算法替代回溯式算法的剪枝策略,能够显著提高其搜索效率. 展开更多
关键词 子图匹配 图神经网络 回溯式算法 组合优化 注意力机制
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融合路径与子图特征的知识图谱多跳推理模型
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作者 李瑞 李贯峰 +1 位作者 胡德洲 高文馨 《计算机应用》 北大核心 2025年第1期32-39,共8页
针对知识推理模型在捕获实体之间的复杂语义特征方面难以捕捉多层次语义信息,同时未考虑单一路径的可解释性对正确答案的影响权重不同等问题,提出一种融合路径与子图特征的知识图谱(KG)多跳推理模型PSHAM(Hierarchical Attention Model ... 针对知识推理模型在捕获实体之间的复杂语义特征方面难以捕捉多层次语义信息,同时未考虑单一路径的可解释性对正确答案的影响权重不同等问题,提出一种融合路径与子图特征的知识图谱(KG)多跳推理模型PSHAM(Hierarchical Attention Model fusing Path-Subgraph features)。PS-HAM将实体邻域信息与连接路径信息进行融合,并针对不同路径探索多粒度的特征。首先,使用路径级特征提取模块提取每个实体对之间的连接路径,并采用分层注意力机制捕获不同粒度的信息,且将这些信息作为路径级的表示;其次,使用子图特征提取模块通过关系图卷积网络(RGCN)聚合实体的邻域信息;最后,使用路径-子图特征融合模块对路径级与子图级特征向量进行融合,以实现融合推理。在两个公开数据集上进行实验的结果表明,PS-HAM在指标平均倒数秩(MRR)和Hit@k(k=1,3,10)上的性能均存在有效提升。对于指标MRR,与MemoryPath模型相比,PS-HAM在FB15k-237和WN18RR数据集上分别提升了1.5和1.2个百分点。同时,对子图跳数进行的参数验证的结果表明,PS-HAM在两个数据集上都在子图跳数在3时推理效果达到最佳。 展开更多
关键词 知识图谱 多跳推理 子图特征 路径提取 特征融合
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基于交易采样子图的以太坊钓鱼检测方法
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作者 雷帮春 孟坤 +1 位作者 宋登科 陈大兴 《计算机工程与设计》 北大核心 2025年第3期690-697,共8页
以太坊提供了图灵完备的去中心网络应用开发和部署环境,所充斥的钓鱼诈骗类应用已成为以太坊的最大安全威胁。为提高以太坊钓鱼检测的效率问题,提出一种基于交易采样子图网络的以太坊钓鱼检测方法。构建目标地址的原始交易子图;设计分... 以太坊提供了图灵完备的去中心网络应用开发和部署环境,所充斥的钓鱼诈骗类应用已成为以太坊的最大安全威胁。为提高以太坊钓鱼检测的效率问题,提出一种基于交易采样子图网络的以太坊钓鱼检测方法。构建目标地址的原始交易子图;设计分层网络采样方法和时序映射机制构建它的4种交易采样子图并提取图特征;利用去重特征融合来消除冗余,输出融合特征来训练随机森林分类器。实验验证了该方法的合理性和有效性,获得了较高的F1值。 展开更多
关键词 以太坊 钓鱼检测方法 交易采样子图网络 网络采样方法 图特征方法 去重特征融合 随机森林分类器
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Using partial evaluation in holistic subgraph search 被引量:1
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作者 Peng PENG Lei ZOU +1 位作者 Zhenqin DU Dongyan ZHAO 《Frontiers of Computer Science》 SCIE EI CSCD 2018年第5期966-983,共18页
Because of its wide application, the subgraph matching problem has been studied extensively during the past decade. However, most existing solutions assume that a data graph is a vertex/edge-labeled graph (i.e., each... Because of its wide application, the subgraph matching problem has been studied extensively during the past decade. However, most existing solutions assume that a data graph is a vertex/edge-labeled graph (i.e., each vertex/edge has a simple label). These solutions build structural indices by considering the vertex labels. However, some real graphs contain rich-content vertices such as user profiles in social networks and HTML pages on the World Wide Web. In this study, we consider the problem of subgraph matching using a more general scenario. We build a structural index that does not depend on any vertex content. Based on the index, we design a holistic subgraph matching algorithm that considers the query graph as a whole and finds one match at a time. In order to further improve efficiency, we propose a "partial evaluation and assembly" framework to find sub- graph matches over large graphs. Last but not least, our index has light maintenance overhead. Therefore, our method can work well on dynamic graphs. Extensive experiments on real graphs show that our method outperforms the state-of-the-art algorithms. 展开更多
关键词 subgraph search holistic approach partial evaluation and assembly
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METHOD FOR QUICKLY INFERRING THE MECHANISMS OF LARGE-SCALE COMPLEX NETWORKS BASED ON THE CENSUS OF SUBGRAPH CONCENTRATIONS 被引量:1
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作者 Bo YANG Xiaorong CHEN 《Journal of Systems Science & Complexity》 SCIE EI CSCD 2009年第2期252-259,共8页
A Mechanism-Inferring method of networks exploited from machine learning theory caneffectively evaluate the predicting performance of a network model.The existing method for inferringnetwork mechanisms based on a cens... A Mechanism-Inferring method of networks exploited from machine learning theory caneffectively evaluate the predicting performance of a network model.The existing method for inferringnetwork mechanisms based on a census of subgraph numbers has some drawbacks,especially the needfor a runtime increasing strongly with network size and network density.In this paper,an improvedmethod has been proposed by introducing a census algorithm of subgraph concentrations.Networkmechanism can be quickly inferred by the new method even though the network has large scale andhigh density.Therefore,the application perspective of mechanism-inferring method has been extendedinto the wider fields of large-scale complex networks.By applying the new method to a case of proteininteraction network,the authors obtain the same inferring result as the existing method,which approvesthe effectiveness of the method. 展开更多
关键词 Large-scale complex networks mechanism-inferring model evaluation subgraph census.
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MF-SuP-pK_(a): Multi-fidelity modeling with subgraph pooling mechanism for pK_(a) prediction 被引量:1
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作者 Jialu Wu Yue Wan +4 位作者 Zhenxing Wu Shengyu Zhang Dongsheng Cao Chang-Yu Hsieh Tingjun Hou 《Acta Pharmaceutica Sinica B》 SCIE CAS CSCD 2023年第6期2572-2584,共13页
Acid-base dissociation constant(pK_(a)) is a key physicochemical parameter in chemical science, especially in organic synthesis and drug discovery. Current methodologies for pK_(a) prediction still suffer from limited... Acid-base dissociation constant(pK_(a)) is a key physicochemical parameter in chemical science, especially in organic synthesis and drug discovery. Current methodologies for pK_(a) prediction still suffer from limited applicability domain and lack of chemical insight. Here we present MF-SuP-pK_(a)(multi-fidelity modeling with subgraph pooling for pK_(a) prediction), a novel pK_(a) prediction model that utilizes subgraph pooling, multi-fidelity learning and data augmentation. In our model, a knowledgeaware subgraph pooling strategy was designed to capture the local and global environments around the ionization sites for micro-pK_(a) prediction. To overcome the scarcity of accurate pK_(a) data, lowfidelity data(computational pK_(a)) was used to fit the high-fidelity data(experimental pK_(a)) through transfer learning. The final MF-SuP-pK_(a) model was constructed by pre-training on the augmented ChEMBL data set and fine-tuning on the DataWarrior data set. Extensive evaluation on the DataWarrior data set and three benchmark data sets shows that MF-SuP-pK_(a) achieves superior performances to the state-of-theart pK_(a) prediction models while requires much less high-fidelity training data. Compared with Attentive FP, MF-SuP-pK_(a) achieves 23.83% and 20.12% improvement in terms of mean absolute error(MAE) on the acidic and basic sets, respectively. 展开更多
关键词 pK_(a)prediction Graph neural network subgraph pooling Multi-fidelity learning Data augmentation
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