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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
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Determining how electrode structure governs the performance of an electrocatalyst requires techniques capable of probing structure at the atomic scale, often in situ and operando. In recent years, there have been numerous advances in the main experimental techniques for determining the structure of the electrochemical interface. In situ/operando synchrotron surface x-ray diffraction measurements are key to investigate the atomic structure of the electrode surfaces as well as understand the structure-reactivity relations in electrocatalysis. Here we discuss some recent improvements that have taken place in surface x-ray diffraction and how we expect them to lead to an enhanced understanding of electrocatalysis. 相似文献
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Li Li Peng Yuhua Yang Mingqiang Xue Peijun 《电子科学学刊(英文版)》2007,24(3):358-362
Wavelet de-noising has been well known as an important method of signal de-noising. Recently,most of the research efforts about wavelet de-noising focus on how to select the threshold,where Donoho method is applied widely. Compared with traditional 2-band wavelet,3-band wavelet has advantages in many aspects. According to this theory,an adaptive signal de-noising method in 3-band wavelet domain based on nonparametric adaptive estimation is proposed. The experimental results show that in 3-band wavelet domain,the proposed method represents better characteristics than Donoho method in protecting detail and improving the signal-to-noise ratio of reconstruction signal. 相似文献
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Qiao Jie Zhao Li Zou Cairong 《电子科学学刊(英文版)》2007,24(2):267-270
Acoustic echo cancellation based on sub-band filters has the characteristics of rapid con- vergence and small computational complexity. This letter analyses two different sub-band filters design methods which used in acoustic echo cancellation fields and compares them with each other. Fur- thermore, the sub-band filter construction have been optimized, which lead to the improvement of the computational efficiency. At the same time, this letter combines ear auditory feature with acoustic echo cancellation, thus improves the original algorithms by importing a new objective function creatively. At the last part, a simulation environment has been designed and a computer simulation has been carried out. The final results indicate that this method can meet the requirements of actual projects, and some improvements are demonstrated on performance and calculation quantity compared to original algo- rithms. 相似文献
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针对强湍流信道下信号衰落的特点,分析了对数正态分布模型与K分布模型的适用范围.基于K分布模型建立大气光通信接收信号模型,并给出了自适应最优门限检测方法.采用四阶和六阶累计量对强湍流信道参量进行估计,采用二阶累计量对其它高斯噪音进行估计,得到K分布参量及高斯噪音统计量的预测值,实现自适应门限更新.基于Monte Calro算法进行仿真,给出了门限更新算法对通信系统误码率的影响,同时分析了信号采样率对估计参量偏差的影响.计算表明,在强湍流情况下,大气光通信系统的误码率性能得到极大的改善,优于基于MLSD检测的接收机. 相似文献
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成像器稳定跟踪平台的稳定回路设计是一种高精度、高动态响应的伺服回路设计,为实现较好的控制特性,提出了一种基于LMS算法的Adaline网络参数自适应控制方法,根据被控对象的参数变化,实时调整控制器的参数,由于算法相对简单,满足实际工程应用的要求。为了避免自适应算法运算对系统响应快速性的影响,设计了基于常规控制和自适应控制的双模态控制器结构,根据实际工作条件,进行控制策略的实时切换,既保证了系统响应的快速性,又保证了控制精度。实验结果表明,采用该方法实现的稳定回路具有良好的动态和静态特性。 相似文献
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