EXPERT-SYSTEM FOR ELUCIDATION OF STRUCTURES OF ORGANIC-COMPOUNDS

An expert system for the elucidation of the structures of organic compounds-ESESOC-II has been designed. It is composed of three parts: spectroscopic data analysis, structure generator, and evaluation of the candidate structures. The heart of ESESOC is the structure generator, as an integral part, which accepts the specific types of information, e.g. molecular formulae, substructure constraints, and produces an exhaustive and irredundant list of candidate structures. The scheme for the structural generation is given, in which the depth-first search strategy is used to fill the bonding adjacency matrix (BAM) and a new method is introduced to remove the duplicates.

On the Origin of Power Laws in Internet Topologies

Recent empirical studies have shown that Internet topologies exhibit power laws of the form for the following relationships: (P1) outdegree of node (domain or router) versus rank; (P2) number of nodes versus outdegree; (P3) number of node pairs y = x^α within a neighborhood versus neighborhood size (in hops); and (P4) eigenvalues of the adjacency matrix versus rank. However, causes for the appearance of such power laws have not been convincingly given. In this paper, we examine four factors in the formation of Internet topologies. These factors are (F1) preferential connectivity of a new node to existing nodes; (F2) incremental growth of the network; (F3) distribution of nodes in space; and (F4) locality of edge connections. In synthetically generated network topologies, we study the relevance of each factor in causing the aforementioned power laws as well as other properties, namely diameter, average path length and clustering coefficient. Different kinds of network topologies are generated: (T1) topologies generated using our parametrized generator, we call BRITE; (T2) random topologies generated using the well-known Waxman model; (T3) Transit-Stub topologies generated using GT-ITM tool; and (T4) regular grid topologies. We observe that some generated topologies may not obey power laws P1 and P2. Thus, the existence of these power laws can be used to validate the accuracy of a given tool in generating representative Internet topologies. Power laws P3 and P4 were observed in nearly all considered topologies, but different topologies showed different values of the power exponent α. Thus, while the presence of power laws P3 and P4 do not give strong evidence for the representativeness of a generated topology, the value of α in P3 and P4 can be used as a litmus test for the representativeness of a generated topology. We also find that factors F1 and F2 are the key contributors in our study which provide the resemblance of our generated topologies to that of the Internet.

Critical Nodes In Directed Networks

Critical nodes—or “middlemen”—have an essential place in both social and economic networks when considering the flow of information and trade. This paper extends the concept of critical nodes to directed networks and in doing so identify strong and weak middlemen.
Node contestability is introduced as a form of competition in networks; a duality between uncontested intermediaries and middlemen is established. The brokerage power of middlemen is formally expressed and a general algorithm is constructed to measure the brokerage power of each node from the networks adjacency matrix. Augmentations of the brokerage power measure are discussed to encapsulate relevant centrality measures. Furthermore, we extend these notions and provide measures of the competitiveness of a network.
We use these concepts to identify and measure middlemen in two empirical socio-economic networks, the elite marriage network of Renaissance Florence and Krackhardt’s advice net- work.

Energy of line graphs

The energy of a graph is equal to the sum of the absolute values of its eigenvalues. The energy of a matrix is equal to the sum of its singular values. We establish relations between the energy of the line graph of a graph G and the energies associated with the Laplacian and signless Laplacian matrices of G. © 2010 Elsevier B.V. All rights reserved.

Bounds for the signless laplacian energy

The energy of a graph G is the sum of the absolute values of the eigenvalues of the adjacency matrix of G. The Laplacian (respectively, the signless Laplacian) energy of G is the sum of the absolute values of the differences between the eigenvalues of the Laplacian (respectively, signless Laplacian) matrix and the arithmetic mean of the vertex degrees of the graph. In this paper, among some results which relate these energies, we point out some bounds to them using the energy of the line graph of G. Most of these bounds are valid for both energies, Laplacian and signless Laplacian. However, we present two new upper bounds on the signless Laplacian which are not upper bounds for the Laplacian energy. © 2010 Elsevier Inc. All rights reserved.

Main eigenvalues and (κ, τ)-regular sets

A (κ, τ)-regular set is a subset of the vertices of a graph G, inducing a κ-regular subgraph such that every vertex not in the subset has τ neighbors in it. A main eigenvalue of the adjacency matrix A of a graph G has an eigenvector not orthogonal to the all-one vector j. For graphs with a (κ, τ)-regular set a necessary and sufficient condition for an eigenvalue be non-main is deduced and the main eigenvalues are characterized. These results are applied to the construction of infinite families of bidegreed graphs with two main eigenvalues and the same spectral radius (index) and some relations with strongly regular graphs are obtained. Finally, the determination of (κ, τ)-regular sets is analyzed. © 2009 Elsevier Inc. All rights reserved.

Necessary and sufficient conditions for a Hamiltonian graph

A graph is singular if the zero eigenvalue is in the spectrum of its 0-1 adjacency matrix A. If an eigenvector belonging to the zero eigenspace of A has no zero entries, then the singular graph is said to be a core graph. A ( k,t)-regular set is a subset of the vertices inducing a k -regular subgraph such that every vertex not in the subset has t neighbours in it. We consider the case when k=t which relates to the eigenvalue zero under certain conditions. We show that if a regular graph has a ( k,k )-regular set, then it is a core graph. By considering the walk matrix we develop an algorithm to extract ( k,k )-regular sets and formulate a necessary and sufficient condition for a graph to be Hamiltonian.

A Note on Energy of Some Graphs

Eigenvalue of a graph is the eigenvalue of its adjacency matrix. The energy of a graph is the sum of the absolute values of its eigenvalues. In this note we obtain analytic expressions for the energy of two classes of regular graphs.

SOME NEW INTEGRAL GRAPHS

The eigenvalue of a graph is the eigenvalue of its adjacency matrix . A graph G is integral if all of its cigenvalues are integers. In this paper some new classes of integral graphs are constructed.

On infinite graphs and related matrices

This thesis Entitled On Infinite graphs and related matrices.ln the last two decades (iraph theory has captured wide attraction as a Mathematical model for any system involving a binary relation. The theory is intimately related to many other branches of Mathematics including Matrix Theory Group theory. Probability. Topology and Combinatorics . and has applications in many other disciplines..Any sort of study on infinite graphs naturally involves an attempt to extend the well known results on the much familiar finite graphs. A graph is completely determined by either its adjacencies or its incidences. A matrix can convey this information completely. This makes a proper labelling of the vertices. edges and any other elements considered, an inevitable process. Many types of labelling of finite graphs as Cordial labelling, Egyptian labelling, Arithmetic labeling and Magical labelling are available in the literature. The number of matrices associated with a finite graph are too many For a study ofthis type to be exhaustive. A large number of theorems have been established by various authors for finite matrices. The extension of these results to infinite matrices associated with infinite graphs is neither obvious nor always possible due to convergence problems. In this thesis our attempt is to obtain theorems of a similar nature on infinite graphs and infinite matrices. We consider the three most commonly used matrices or operators, namely, the adjacency matrix

Optimizing the Dynamic Distribution of Data-stream for High Speed Communications

The performances of high-speed network communications frequently rest with the distribution of data-stream. In this paper, a dynamic data-stream balancing architecture based on link information is introduced and discussed firstly. Then the algorithms for simultaneously acquiring the passing nodes and links of a path between any two source-destination nodes rapidly, as well as a dynamic data-stream distribution planning are proposed. Some related topics such as data fragment disposal, fair service, etc. are further studied and discussed. Besides, the performance and efficiency of proposed algorithms, especially for fair service and convergence, are evaluated through a demonstration with regard to the rate of bandwidth utilization. Hoping the discussion presented here can be helpful to application developers in selecting an effective strategy for planning the distribution of data-stream.

Periodic Reordering

For many networks in nature, science and technology, it is possible to order the nodes so that most links are short-range, connecting near-neighbours, and relatively few long-range links, or shortcuts, are present. Given a network as a set of observed links (interactions), the task of finding an ordering of the nodes that reveals such a range-dependent structure is closely related to some sparse matrix reordering problems arising in scientific computation. The spectral, or Fiedler vector, approach for sparse matrix reordering has successfully been applied to biological data sets, revealing useful structures and subpatterns. In this work we argue that a periodic analogue of the standard reordering task is also highly relevant. Here, rather than encouraging nonzeros only to lie close to the diagonal of a suitably ordered adjacency matrix, we also allow them to inhabit the off-diagonal corners. Indeed, for the classic small-world model of Watts & Strogatz (1998, Collective dynamics of ‘small-world’ networks. Nature, 393, 440–442) this type of periodic structure is inherent. We therefore devise and test a new spectral algorithm for periodic reordering. By generalizing the range-dependent random graph class of Grindrod (2002, Range-dependent random graphs and their application to modeling large small-world proteome datasets. Phys. Rev. E, 66, 066702-1–066702-7) to the periodic case, we can also construct a computable likelihood ratio that suggests whether a given network is inherently linear or periodic. Tests on synthetic data show that the new algorithm can detect periodic structure, even in the presence of noise. Further experiments on real biological data sets then show that some networks are better regarded as periodic than linear. Hence, we find both qualitative (reordered networks plots) and quantitative (likelihood ratios) evidence of periodicity in biological networks.

Centrality and spectral radius in dynamic communication networks

We explore the influence of the choice of attenuation factor on Katz centrality indices for evolving communication networks. For given snapshots of a network observed over a period of time, recently developed communicability indices aim to identify best broadcasters and listeners in the network. In this article, we looked into the sensitivity of communicability indices on the attenuation factor constraint, in relation to spectral radius (the largest eigenvalue) of the network at any point in time and its computation in the case of large networks. We proposed relaxed communicability measures where the spectral radius bound on attenuation factor is relaxed and the adjacency matrix is normalised in order to maintain the convergence of the measure. Using a vitality based measure of both standard and relaxed communicability indices we looked at the ways of establishing the most important individuals for broadcasting and receiving of messages related to community bridging roles. We illustrated our findings with two examples of real-life networks, MIT reality mining data set of daily communications between 106 individuals during one year and UK Twitter mentions network, direct messages on Twitter between 12.4k individuals during one week.

On the radius of centrality in evolving communication networks

In this article, we investigate how the choice of the attenuation factor in an extended version of Katz centrality influences the centrality of the nodes in evolving communication networks. For given snapshots of a network, observed over a period of time, recently developed communicability indices aim to identify the best broadcasters and listeners (receivers) in the network. Here we explore the attenuation factor constraint, in relation to the spectral radius (the largest eigenvalue) of the network at any point in time and its computation in the case of large networks. We compare three different communicability measures: standard, exponential, and relaxed (where the spectral radius bound on the attenuation factor is relaxed and the adjacency matrix is normalised, in order to maintain the convergence of the measure). Furthermore, using a vitality-based measure of both standard and relaxed communicability indices, we look at the ways of establishing the most important individuals for broadcasting and receiving of messages related to community bridging roles. We compare those measures with the scores produced by an iterative version of the PageRank algorithm and illustrate our findings with two examples of real-life evolving networks: the MIT reality mining data set, consisting of daily communications between 106 individuals over the period of one year, a UK Twitter mentions network, constructed from the direct \emph{tweets} between 12.4k individuals during one week, and a subset the Enron email data set.

Designing Novel Antitrypanosomal Agents from a Mixed Graph-Theoretical Substructural Approach

Chagas disease is nowadays the most serious parasitic health problem. This disease is caused by Trypanosoma cruzi. The great number of deaths and the insufficient effectiveness of drugs against this parasite have alarmed the scientific community worldwide. In an attempt to overcome this problem, a model for the design and prediction of new antitrypanosomal agents was obtained. This used a mixed approach, containing simple descriptors based on fragments and topological substructural molecular design descriptors. A data set was made up of 188 compounds, 99 of them characterized an antitrypanosomal activity and 88 compounds that belong to other pharmaceutical categories. The model showed sensitivity, specificity and accuracy values above 85%. Quantitative fragmental contributions were also calculated. Then, and to confirm the quality of the model, 15 structures of molecules tested as antitrypanosomal compounds (that we did not include in this study) were predicted, taking into account the information on the abovementioned calculated fragmental contributions. The model showed an accuracy of 100% which means that the ""in silico"" methodology developed by our team is promising for the rational design of new antitrypanosomal drugs. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 882-894. 2010