Distributed and multicore QuBiLS-MIDAS software v2.0: Computing chiral,fuzzy, weighted and truncated geometrical molecular descriptors based on tensor algebra

Advances to the distributed, multi-core and fully cross-platform QuBiLS-MIDAS software v2.0 ( http://tomocomd.com/qubils-midas ) are reported in this article since the v1.0 release. The QuBiLS-MIDAS software is the only one that computes atom-pair and alignment-free geometrical MDs (3D-MDs) from several distance metrics other than the Euclidean distance, as well as alignment-free 3D-MDs that codify structural information regarding the relations among three and four atoms of a molecule. The most recent features added to the QuBiLS-MIDAS software v2.0 are related (a) to the calculation of atomic weightings from indices based on the vertex-degree invariant (e.g., Alikhanidi index); (b) to consider central chirality during the molecular encoding; (c) to use measures based on clustering methods and statistical functions to codify structural information among more than two atoms; (d) to the use of a novel method based on fuzzy membership functions to spherically truncate inter-atomic relations; and (e) to the use of weighted and fuzzy aggregation operators to compute global 3D-MDs according to the importance and/or interrelation of the atoms of a molecule during the molecular encoding. Moreover, a novel module to compute QuBiLS-MIDAS 3D-MDs from their headings was also developed. This module can be used either by the graphical user interface or by means of the software library. By using the library, both the predictive models built with the QuBiLS-MIDAS 3D-MDs and the QuBiLS-MIDAS 3D-MDs calculation can be embedded in other tools. A set of predefined QuBiLS-MIDAS 3D-MDs with high information content and low redundancy on a set comprised of 20,469 compounds is also provided to be employed in further cheminformatics tasks. This set of predefined 3D-MDs evidenced better performance than all the universe of Dragon (v5.5) and PaDEL 0D-to-3D MDs in variability studies, whereas a linear independence study proved that these QuBiLS-MIDAS 3D-MDs codify chemical information orthogonal to the Dragon 0D-to-3D MDs. This set of predefined 3D-MDs would be periodically updated as long as new results be achieved. In general, this report highlights our continued efforts to provide a better tool for a most suitable characterization of compounds, and in this way, to contribute to obtaining better outcomes in future applications.     

Applications of Markov spectra for the weighted partition network by the substitution rule

The weighted self-similar network is introduced in an iterative way. In order to understand the topological properties of the self-similar network, we have done a lot of research in this field.Firstly, according to the symmetry feature of the self-similar network, we deduce the recursive relationship of its eigenvalues at two successive generations of the transition-weighted matrix.Then, we obtain eigenvalues of the Laplacian matrix from these two successive generations.Finally, we calculate an accurate expression for the eigentime identity and Kirchhoff index from the spectrum of the Laplacian matrix.     

A Generalized Measure of Cumulative Residual Entropy

In this work, we introduce a generalized measure of cumulative residual entropy and study its properties. We show that several existing measures of entropy, such as cumulative residual entropy, weighted cumulative residual entropy and cumulative residual Tsallis entropy, are all special cases of this generalized cumulative residual entropy. We also propose a measure of generalized cumulative entropy, which includes cumulative entropy, weighted cumulative entropy and cumulative Tsallis entropy as special cases. We discuss a generating function approach, using which we derive different entropy measures. We provide residual and cumulative versions of Sharma–Taneja–Mittal entropy and obtain them as special cases this generalized measure of entropy. Finally, using the newly introduced entropy measures, we establish some relationships between entropy and extropy measures.     

加权Bloch型空间上的广义复合算子

研究了加权Bloch型空间上的广义复合算子的有界性和紧性,得到了刻画该算子为有界和紧的一些充分必要条件.     

分数次积分交换子的加权Hardy型估计

本文研究了分数次积分交换子的加权Hardy型估计.利用加权Hardy空间的原子分解理论,得到了分数次积分算子与加权Lipschitz函数生成的交换子在加权Hardy空间上的有界性质,推广了陆善镇等在2002年中国科学A上的结果.     

从混合模空间到加权型空间上的加权复合算子的差分

In this paper,we study the boundedness and estimate the essential norm of the differences of weighted composition operators from mixed-norm spaces to weighted-type spaces on the unit ball of CN.     

Panel‐based stratified cluster sampling and analysis for photovoltaic outdoor measurements

We study a stratified multisite cluster‐sampling panel time series approach in order to analyse and evaluate the quality and reliability of produced items, motivated by the problem to sample and analyse multisite outdoor measurements from photovoltaic systems. The specific stratified sampling in spatial clusters reduces sampling costs and allows for heterogeneity as well as for the analysis of spatial correlations due to defects and damages that tend to occur in clusters. The analysis is based on weighted least squares using data‐dependent weights. We show that this does not affect consistency and asymptotic normality of the least squares estimator under the proposed sampling design under general conditions. The estimation of the relevant variance–covariance matrices is discussed in detail for various models including nested designs and random effects. The strata corresponding to damages or manufacturers are modelled via a quality feature by means of a threshold approach. The analysis of outdoor electroluminescence images shows that spatial correlations and local clusters may arise in such photovoltaic data. Further, relevant statistics such as the mean pixel intensity cannot be assumed to follow a Gaussian law. We investigate the proposed inferential tools in detail by simulations in order to assess the influence of spatial cluster correlations and serial correlations on the test's size and power. ©2016 The Authors. Applied Stochastic Models in Business and Industry published by John Wiley & Sons, Ltd.     

加权无标度网络中的疾病传播

提出具有加权传播率和非线性传染能力的SIR模型和SIS模型,通过平均场方法证明了这两个模型在加权无标度网络中可以存在非零的传播阈值,从而传播率需要跨越更大的传播阈值才能流行.并且得到的结果在特殊情况下可退化为已有的一些经典结论.