Near-perfect matrices

A 0, 1 matrixA isnear-perfect if the integer hull of the polyhedron {x0: Ax } can be obtained by adding one extra (rank) constraint. We show that in general, such matrices arise as the cliquenode incidence matrices of graphs. We give a colouring-like characterization of the corresponding class of near-perfect graphs which shows that one need only check integrality of a certain linear program for each 0, 1, 2-valued objective function. This in contrast with perfect matrices where it is sufficient to check 0, 1-valued objective functions. We also make the following conjecture: a graph is near-perfect if and only if sequentially lifting any rank inequality associated with a minimally imperfect graph results in the rank inequality for the whole graph. We show that the conjecture is implied by the Strong Perfect Graph Conjecture. (It is also shown to hold for graphs with no stable set of size eleven.) Our results are used to strengthen (and give a new proof of) a theorem of Padberg. This results in a new characterization of minimally imperfect graphs: a graph is minimally imperfect if and only if both the graph and its complement are near-perfect.The research has partially been done when the author visited Mathematic Centrum, CWI, Amsterdam, The Netherlands.     

Disordered ground states for classical discrete-state problems in one dimension

It is known that one-dimensional lattice problems with a discrete, finite set of states per site generically have periodic ground states (GSs). We consider slightly less generic cases, in which the Hamiltonian is constrained by either spin (S) or spatial (I) inversion symmetry (or both). We show that such constraints give rise to the possibility ofdisordered GSs over a finite fraction of the coupling-parameter space—that is, without invoking any nongeneric fine tuning of coupling constants, beyond that arising from symmetry. We find that such disordered GSs can arise for many values of the number of statesk at each site and the ranger of the interaction. The Ising (k=2) case is the least prone to disorder:I symmetry allows for disordered GSs (without fine tuning) only forr5, whileS symmetry never gives rise to disordered GSs.     

Rigorous results on the thermodynamics of the dilute Hopfield model

We study the Hopfield model of an autoassociative memory on a random graph onN vertices where the probability of two vertices being joined by a link isp(N). Assuming thatp(N) goes to zero more slowly thanO(1/N), we prove the following results: (1) If the number of stored patternsm(N) is small enough such thatm(N)/Np(N) 0, asN, then the free energy of this model converges, upon proper rescaling, to that of the standard Curie-Weiss model, for almost all choices of the random graph and the random patterns. (2) If in additionm(N) < ln N/ln 2, we prove that there exists, forT< 1, a Gibbs measure associated to each original pattern, whereas for higher temperatures the Gibbs measure is unique. The basic technical result in the proofs is a uniform bound on the difference between the Hamiltonian on a random graph and its mean value.     

Two-dimensional commensurate soliton structures

A phase diagram of pinned soliton structures in two dimensions has been found for a repulsive interactionU(x) between solitons withU(x)>0. The critical fugacity of the commensurate soliton structure is shown to be proportional toU(l), wherel is the period of this structure.     

Reaction graphs and a construction of reaction networks

Summary A general definition of reaction graphs is presented. For a pair of isomeric molecular graphs and , related by a chemical transformation , the reaction graph is determined using a maximal common subgraph defined for vertex mapping . A binary operation defined for graphs constructed over the same vertex set enables us to decompose the reaction graph into the sum of prototype reaction graphs. A decomposition of an overall reaction graph can be advantageously used for the construction of a reaction network. An oriented path in this network beginning at and ending at corresponds to a breakdown of the transformation into a sequence of intermediates.     

Complete graph conjecture for inner-core electrons: homogeneous index case

The complete graph conjecture that encodes the inner-core electrons of atoms with principal quantum number n >or= 2 with complete graphs, and especially with odd complete graphs, is discussed. This conjecture is used to derive new values for the molecular connectivity and pseudoconnectivity basis indices of hydrogen-suppressed chemical pseudographs. For atoms with n = 2 the new values derived with this conjecture are coincident with the old ones. The modeling ability of the new homogeneous basis indices, and of the higher-order terms, is tested and compared with previous modeling studies, which are centered on basis indices that are either based on quantum concepts or partially based on this new conjecture for the inner-core electrons. Two similar algorithms have been proposed with this conjecture, and they parallel the two "quantum" algorithms put forward by molecular connectivity for atoms with n > 2. Nine properties of five classes of compounds have been tested: the molecular polarizabilities of a class of organic compounds, the dipole moment, molar refraction, boiling points, ionization energies, and parachor of a series of halomethanes, the lattice enthalpy of metal halides, the rates of hydrogen abstraction of chlorofluorocarbons, and the pED(50) of phenylalkylamines. The two tested algorithms based on the odd complete graph conjecture give rise to a highly interesting model of the nine properties, and three of them can even be modeled by the same set of basis indices. Interesting is the role of some basis indices all along the model.     

A study for quality evaluation of Taxilli Herba from different hosts based on fingerprint-activity relationship modeling and multivariate statistical analysis

In this study, a fingerprint-activity relationship modeling between chemical fingerprints and antirheumatic activity was established, and multivariate statistical analysis was used to evaluate the quality of Taxilli Herba (TH) from different hosts. Characteristic fingerprints of 20 batches of TH samples were generated by high-performance liquid chromatography coupled with triple quadrupole-time of flight tandem mass spectrometry (HPLC-Triple TOF-MS/MS), and the similarity analysis was calculated based on thirteen common characteristic peaks by hierarchical clustering analysis (HCA). Subsequently, nine efficacy markers were discovered by combining fingerprints and antirheumatic activity through grey correlation analysis (GCA) and bivariate correlation analysis (BCA). Meanwhile, the content of 5 constituents in 9 markers was determined by high-performance liquid chromatography coupled with triple quadrupole-linear ion trap tandem mass spectrometry (HPLC-QTRAP-MS/MS). The comprehensive quality of TH was assessed using multivariate statistical analysis, including principal components analysis (PCA) and technique for order preference by similarity to ideal solution (TOPSIS). The results showed that a high dose of TH extract could markedly ameliorate arthritis damage compared to other doses, with flavonoids playing an important role in the antirheumatic activity. The comprehensive quality of samples from Morus alba L. (SS) was superior to those from Liquidambar formosana Hance (FXS). The present study will demonstrate the markers associated with efficacy, and provide an applicable strategy for more comprehensive quality control and evaluation of TH.     

Graph theoretical procedure for obtaining analytical expressions of eigenspectra of linear chains and cycles with alternant vertex weights and same edge weight: Application to some complicated graphs

A graph theoretical procedure for obtaining eigenvalues of linear chains and cycles having alternant vertex weights (h₁, h₂, h₁, h₂, h₁, h₂, …) and the same edge weight (k) have been developed. The eigenvalues of some complicated graphs, such as graphs of linear polyacenes, methylene‐substituted linear polyacenes and cylindrical polyacene strips, stack graphs, and reciprocal graphs have been shown to be generated in closed analytical forms by this procedure. Many such graphs represent chemically important molecules or radicals. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005     

关于两两NQD列的若干极限性质

本文讨论了两两ＮＱＤ列的Ｍａｒｃｉｎｋｉｅｗｉｃｚ型弱大数律及Ｊａｍｉｓｏｎ型加权和的强稳定性，指出了两两ＮＱＤ列与独立列的一个本质性区别，从而提出了解决两两ＮＱＤ旬几乎处处收敛和完全收敛的一种方式。