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21.
César R. García-Jacas Yovani Marrero-Ponce Ricardo Vivas-Reyes José Suárez-Lezcano Felix Martinez-Rios Julio E. Terán Longendri Aguilera-Mendoza 《Journal of computational chemistry》2020,41(12):1209-1227
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. 相似文献
22.
对全国各地用原子吸收光谱仪测定10批次大活络丸中12种无机元素及建立的指纹图谱,尝试用成分数据分析法、向量相似法和模糊聚类法建立全国无机元素的指纹图谱和中药质量控制标准方法,获得较满意的结果。研究表明,建立无机元素指纹图谱控制中成药中无机元素的质量,具有很好的实用性和可操作性,用于全国各地不同厂家生产的大活络丸无机元素的质量控制是切实可行的。 相似文献
23.
The application of Co(Ⅲ)/Al2O3 catalyst in Fischer-Tropsch synthesis(FTS)was studied in a wide range of synthesis gas conversions and compared with Fuzzy Simulation results.Present study applies fuzzy model to predicting the product composition of CH4,CO2 and CO in Fischer-Tropsch process for natural gas synthesis,in which the input vector was 4-dimension including four variables(operating pressure, operating temperature,time and CO/H2 ratio)of 70 different experiments and the output product is a composition of CO2,CO and CH4. The Mamdani algorithm has been applied to the training of the fuzzy system and the test set was used to evaluate the performance of the system including R2,ARE,AARE and SD.The results demonstrated that the predicted values from the model were in good consistency with the experimental data.The work indicates how fuzzy inference system(FIS),as a promising predicting technique,would be effectively used in FTS. 相似文献
24.
25.
模糊模式识别方法在学生综合素质评价中的应用 总被引:3,自引:0,他引:3
田盈 《数学的实践与认识》2004,34(4):30-33
给出了一种基于模糊模式识别的学生综合素质评判方法 ,并且考虑了各因素不同的重要程度 ,对其他评价方法作了有益的补充 . 相似文献
26.
We investigate the interface dynamics of the two-dimensional stochastic Ising model in an external field under helicoidal boundary conditions. At sufficiently low temperatures and fields, the dynamics of the interface is described by an exactly solvable high-spin asymmetric quantum Hamiltonian that is the infinitesimal generator of the zero range process. Generally, the critical dynamics of the interface fluctuations is in the Kardar–Parisi–Zhang universality class of critical behavior. We remark that a whole family of RSOS interface models similar to the Ising interface model investigated here can be described by exactly solvable restricted high-spin quantum XXZ-type Hamiltonians. 相似文献
27.
Jonathan M. Borwein Jay S. Treiman Qiji J. Zhu 《Transactions of the American Mathematical Society》1998,350(6):2409-2429
We consider nonsmooth constrained optimization problems with semicontinuous and continuous data in Banach space and derive necessary conditions without constraint qualification in terms of smooth subderivatives and normal cones. These results, in different versions, are set in reflexive and smooth Banach spaces.
28.
Using the random dyadic lattices developed by Hytönen and Kairema, we build up a bridge between BMO and dyadic BMO, and hence one between VMO and dyadic VMO, via expectations over dyadic lattices on spaces of homogeneous type, including both the one-parameter and product cases. We also obtain a similar relationship between Ap and dyadic Ap, as well as one between the reverse Hölder class RHp and dyadic RHp, via geometric–arithmetic expectations. These results extend the earlier theory along this line, developed by Garnett, Jones, Pipher, Ward, Xiao and Treil, to the more general setting of spaces of homogeneous type in the sense of Coifman and Weiss. 相似文献
29.
In this paper, a new monotonicity, M-monotonicity, is introduced, and the resolvent operator of an M-monotone operator is proved to be single valued and Lipschitz continuous. With the help of the resolvent operator, an equivalence between the variational inequality VI(C,F+G) and the fixed point problem of a nonexpansive mapping is established. A proximal point algorithm is constructed to solve the fixed point problem, which is proved to have a global convergence under the condition that F in the VI problem is strongly monotone and Lipschitz continuous. Furthermore, a convergent path Newton method, which is based on the assumption that the projection mapping ∏C(⋅) is semismooth, is given for calculating ε-solutions to the sequence of fixed point problems, enabling the proximal point algorithm to be implementable. 相似文献
30.
《Applied Mathematical Modelling》2014,38(17-18):4512-4527
In the complex multi-attribute large-group decision-making (CMALGDM) problems in interval-valued intuitionistic fuzzy (IVIF) environment, attributes of the alternatives are often stratified and correlated. This paper proposes a decision-making method for these problems based on partial least squares (PLS) path modelling, which not only fully exploits the decision information of decision makers (DMs), but also effectively addresses the relativity problem in the decision attributes and objectively assigned weights to the primary decision attributes (i.e., “latent variables for decision making”). The method can be outlined in three steps. First, a two-stage method is proposed to transform the interval-valued intuitionistic fuzzy number (IVIFN) samples into single-valued samples. In this step, an improved C-OWA operator is first given to transform the IVIFN samples into intuitionistic fuzzy number (IFN) samples, which makes the preference information of the DMs more objectively aggregated. Then a proposed membership-based method is applied to reduce the information loss and transform the IFN samples into single-valued samples. Second, the estimated values and weights of the “latent variables for decision-making” are obtained by means of the PLS path modelling algorithm. Finally, a multi-alternative sorting method is devised in accordance with the estimated values and weights. An example is provided to illustrate the proposed technique and evaluate its feasibility and validity. 相似文献