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Match-Communications in Mathematical and in Computer Chemistry最新文献

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Graph Operations Decreasing Values of Degree-Based Graph Entropies 基于度的图熵递减值的图运算
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI: 10.46793/match.89-2.405y
Jingzhi Yan, Feng Guan
{"title":"Graph Operations Decreasing Values of Degree-Based Graph Entropies","authors":"Jingzhi Yan, Feng Guan","doi":"10.46793/match.89-2.405y","DOIUrl":"https://doi.org/10.46793/match.89-2.405y","url":null,"abstract":"The degree-based graph entropy Id is a parametric measure derived from an information functional defined by vertex degrees of a graph, which is used to characterize the structure of complex networks. Determining minimal values of Id is challenging due to a lack of effective methods to analyze properties of minimal graphs. In this paper, we investigate minimal properties of the graph entropy in (n, m)-graphs and define two new graph operations, which can decrease the values of Id.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72534653","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Linear Spaces of Permutomers and Symmetry Itemized Isomers Numbers of C2v-based Cuneane Derivatives and Heteroanalogues. II c2v基烷衍生物和杂类似物的过构体线性空间和对称分项异构体数目。2
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI: 10.46793/match.89-2.301n
R. M. Nemba, Thomas B. Makon, Aline Nodem
{"title":"Linear Spaces of Permutomers and Symmetry Itemized Isomers Numbers of C2v-based Cuneane Derivatives and Heteroanalogues. II","authors":"R. M. Nemba, Thomas B. Makon, Aline Nodem","doi":"10.46793/match.89-2.301n","DOIUrl":"https://doi.org/10.46793/match.89-2.301n","url":null,"abstract":"","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77227441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
How to Compute the M-Polynomial of (Chemical) Graphs 如何计算(化学)图的m多项式
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI: 10.46793/match.89-2.275d
Emeric Deutsch, S. Klavžar, Gašper Domen Romih
{"title":"How to Compute the M-Polynomial of (Chemical) Graphs","authors":"Emeric Deutsch, S. Klavžar, Gašper Domen Romih","doi":"10.46793/match.89-2.275d","DOIUrl":"https://doi.org/10.46793/match.89-2.275d","url":null,"abstract":"Let G be a graph and let m i,j ( G ), i, j ≥ 1, be the number of edges uv of G such that { d v ( G ) , d u ( G ) } = { i, j } . The M-polynomial of G is M ( G ; x, y ) = (cid:80) i ≤ j m i,j ( G ) x i y j . A general method for calculating the M-polynomials for arbitrary graph families is presented. The method is further developed for the case where the vertices of a graph have degrees 2 and p , where p ≥ 3, and further for such planar graphs. The method is illustrated on families of chemical graphs.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89474207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
On Extremal Sombor Indices of Chemical Graphs, and Beyond 化学图的极值Sombor指数及其以后
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI: 10.46793/match.89-2.415l
Hechao Liu, L. You, Yufei Huang, Zikai Tang
{"title":"On Extremal Sombor Indices of Chemical Graphs, and Beyond","authors":"Hechao Liu, L. You, Yufei Huang, Zikai Tang","doi":"10.46793/match.89-2.415l","DOIUrl":"https://doi.org/10.46793/match.89-2.415l","url":null,"abstract":"","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88198257","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Connected Graphs with Maximal Graovac-Ghorbani Index 具有极大Graovac-Ghorbani指数的连通图
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI: 10.46793/match.89-2.517f
S. Filipovski
{"title":"Connected Graphs with Maximal Graovac-Ghorbani Index","authors":"S. Filipovski","doi":"10.46793/match.89-2.517f","DOIUrl":"https://doi.org/10.46793/match.89-2.517f","url":null,"abstract":"Based on computer search, Furtula characterized the connected graphs with maximal ABCGG index. In this paper we give a mathematical proof of the established hypothesizes.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82383639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Regression Prediction of Coupling Reaction Yield Based on Attention-Driven Convolutional Neural Network 基于注意驱动卷积神经网络的偶联反应产率回归预测
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI: 10.46793/match.89-1.199h
Hexun Hou, Hengzhe Wang, Yanhui Guo, Puyu Zhang, Lichao Peng, Xiaohui Yang
{"title":"Regression Prediction of Coupling Reaction Yield Based on Attention-Driven Convolutional Neural Network","authors":"Hexun Hou, Hengzhe Wang, Yanhui Guo, Puyu Zhang, Lichao Peng, Xiaohui Yang","doi":"10.46793/match.89-1.199h","DOIUrl":"https://doi.org/10.46793/match.89-1.199h","url":null,"abstract":"The traditional method to improve the yield of Buchwald-Hartwig cross coupling reaction is to change the reactants or reaction conditions, but the reaction has many problems, such as harsh reaction conditions, complex synthetic route. In 2018, Doyle reported a yield prediction method based on random forest in Science. However, the predicted value of the regression tree in the random forest is the average value of the target variable of the leaf node, which treats the feature as equally important. We focused on the important characteristic information in order to obtain a more accurate yield prediction value. Therefore, it is of interest to apply some advanced deep learning methods to the performance prediction of chemical reactions, during which less training data may be required.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72494251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
On the Conjecture Related to the Energy of Graphs with Self–Loops 关于自环图能量的猜想
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI: 10.46793/match.89-2.479j
Irena M. Jovanović, E. Zogic, E. Glogic
{"title":"On the Conjecture Related to the Energy of Graphs with Self–Loops","authors":"Irena M. Jovanović, E. Zogic, E. Glogic","doi":"10.46793/match.89-2.479j","DOIUrl":"https://doi.org/10.46793/match.89-2.479j","url":null,"abstract":"Let Gσ be a graph obtained by attaching a self-loop, or just a loop, for short, at each of σ chosen vertices of a given graph G. Gutman et al. have recently introduced the concept of the energy of graphs with self-loops, and conjectured that the energy E(G) of a graph G of order n is always strictly less than the energy E(Gσ) of a corresponding graph Gσ, for 1 ≤ σ ≤ n − 1. In this paper, a simple set of graphs which disproves this conjecture is exposed, together with some remarks regarding the standard deviations of the (adjacency) eigenvalues of G and Gσ, respectively.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74772844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
On the Number of All Substructures Containing at Most Four Edges 关于最多包含四条边的所有子结构的数目
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI: 10.46793/match.89-2.327g
S. Gong, Liping Zhang, Changbao Su
{"title":"On the Number of All Substructures Containing at Most Four Edges","authors":"S. Gong, Liping Zhang, Changbao Su","doi":"10.46793/match.89-2.327g","DOIUrl":"https://doi.org/10.46793/match.89-2.327g","url":null,"abstract":"Let G be a simple graph with order n , n ≥ 5, and adjacency matrix A ( G ). In this paper, we determine the number of all substructures having at most four edges in terms of its adjacency matrix A ( G ) together with some graph invariants determined by A ( G ). Then, as applications, we provide an algebraic expression for the second Zagreb index and || A 4 || of a graph.","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81558796","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Extremal Wiener Index of Graphs with Given Number of Vertices of Odd Degree 给定奇数次顶点数图的极值维纳索引
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI: 10.46793/match.89-2.503s
Zhenhua Su, Zikai Tang, H. Deng
{"title":"Extremal Wiener Index of Graphs with Given Number of Vertices of Odd Degree","authors":"Zhenhua Su, Zikai Tang, H. Deng","doi":"10.46793/match.89-2.503s","DOIUrl":"https://doi.org/10.46793/match.89-2.503s","url":null,"abstract":"","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90536371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Vector Spaces of Permutomers and Symmetry Itemized Isomers Numbers for Substituted C2v-Based Compounds. I 取代c2v基化合物的互变异构体向量空间和对称逐项异构体数目。我
IF 2.6 2区 化学
Match-Communications in Mathematical and in Computer Chemistry Pub Date : 2022-08-01 DOI: 10.46793/match.89-2.287n
R. M. Nemba
{"title":"Vector Spaces of Permutomers and Symmetry Itemized Isomers Numbers for Substituted C2v-Based Compounds. I","authors":"R. M. Nemba","doi":"10.46793/match.89-2.287n","DOIUrl":"https://doi.org/10.46793/match.89-2.287n","url":null,"abstract":"","PeriodicalId":51115,"journal":{"name":"Match-Communications in Mathematical and in Computer Chemistry","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83572866","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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