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Systems Theory-Driven Framework for AI Integration into the Holistic Material Basis Research of Traditional Chinese Medicine 被引量:1
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作者 Jingqi Zeng Xiaobin Jia 《Engineering》 SCIE EI CAS CSCD 2024年第9期28-50,共23页
This paper introduces a systems theory-driven framework to integration artificial intelligence(AI)into traditional Chinese medicine(TCM)research,enhancing the understanding of TCM’s holistic material basis while adhe... This paper introduces a systems theory-driven framework to integration artificial intelligence(AI)into traditional Chinese medicine(TCM)research,enhancing the understanding of TCM’s holistic material basis while adhering to evidence-based principles.Utilizing the System Function Decoding Model(SFDM),the research progresses through define,quantify,infer,and validate phases to systematically explore TCM’s material basis.It employs a dual analytical approach that combines top-down,systems theory-guided perspectives with bottom-up,elements-structure-function methodologies,provides comprehensive insights into TCM’s holistic material basis.Moreover,the research examines AI’s role in quantitative assessment and predictive analysis of TCM’s material components,proposing two specific AIdriven technical applications.This interdisciplinary effort underscores AI’s potential to enhance our understanding of TCM’s holistic material basis and establishes a foundation for future research at the intersection of traditional wisdom and modern technology. 展开更多
关键词 Artificial intelligence Systems theory Traditional Chinese medicine Material basis BOTTOM-UP
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New cubic rational basis with tension shape parameters 被引量:4
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作者 ZHU Yuan-peng HAN Xu-li 《Applied Mathematics(A Journal of Chinese Universities)》 SCIE CSCD 2015年第3期273-298,共26页
By using the blossom approach, we construct four new cubic rational Bernsteinlike basis functions with two shape parameters, which form a normalized B-basis and include the cubic Bernstein basis and the cubic Said-Bal... By using the blossom approach, we construct four new cubic rational Bernsteinlike basis functions with two shape parameters, which form a normalized B-basis and include the cubic Bernstein basis and the cubic Said-Ball basis as special cases. Based on the new basis, we propose a class of C2 continuous cubic rational B-spline-like basis functions with two local shape parameters, which includes the cubic non-uniform B-spline basis as a special case.Their totally positive property is proved. In addition, we extend the cubic rational Bernsteinlike basis to a triangular domain which has three shape parameters and includes the cubic triangular Bernstein-B′ezier basis and the cubic triangular Said-Ball basis as special cases. The G1 continuous conditions are deduced for the joining of two patches. The shape parameters in the bases serve as tension parameters and play a foreseeable adjusting role on generating curves and patches. 展开更多
关键词 Bernstein basis Said-Ball basis tension shape parameter totally positive property B-spline basis Bernstein-Bezier basis
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Complete-basis-reprogrammable coding metasurface for generating dynamicallycontrolled holograms under arbitrary polarization states
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作者 Zuntian Chu Xinqi Cai +7 位作者 Ruichao Zhu Tonghao Liu Huiting Sun Tiefu Li Yuxiang Jia Yajuan Han Shaobo Qu Jiafu Wang 《Opto-Electronic Advances》 SCIE EI CAS CSCD 2024年第9期65-80,共16页
Reprogrammable metasurfaces,which establish a fascinating bridge between physical and information domains,can dynamically control electromagnetic(EM)waves in real time and thus have attracted great attentions from res... Reprogrammable metasurfaces,which establish a fascinating bridge between physical and information domains,can dynamically control electromagnetic(EM)waves in real time and thus have attracted great attentions from researchers around the world.To control EM waves with an arbitrary polarization state,it is desirable that a complete set of basis states be controlled independently since incident EM waves with an arbitrary polarization state can be decomposed as a linear sum of these basis states.In this work,we present the concept of complete-basis-reprogrammable coding metasurface(CBR-CM)in reflective manners,which can achieve independently dynamic controls over the reflection phases while maintaining the same amplitude for left-handed circularly polarized(LCP)waves and right-handed circularly polarized(RCP)waves.Since LCP and RCP waves together constitute a complete basis set of planar EM waves,dynamicallycontrolled holograms can be generated under arbitrarily polarized wave incidence.The dynamically reconfigurable metaparticle is implemented to demonstrate the CBR-CM’s robust capability of controlling the longitudinal and transverse positions of holograms under LCP and RCP waves independently.It’s expected that the proposed CBR-CM opens up ways of realizing more sophisticated and advanced devices with multiple independent information channels,which may provide technical assistance for digital EM environment reproduction. 展开更多
关键词 basis vector control reprogrammable metasurface dynamically-controlled holograms arbitrary polarization state broadband
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Material basis and pharmacodynamic mechanism of YangshenDingzhi granules in the intervention of viral pneumonia:Based on serum pharmacochemistry and network pharmacology
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作者 Huirong Xu Meiyue Dong +5 位作者 Ruikun Du Chengcheng Zhang Zinuo Chen Guangyu Tian Qinghua Cui Kejian Li 《Animal Models and Experimental Medicine》 CAS CSCD 2024年第3期259-274,共16页
Background:YangshenDingzhi granules(YSDZ)are clinically effective in preventing and treating COVID-19.The present study elucidates the underlying mechanism of YSDZ intervention in viral pneumonia by employing serum ph... Background:YangshenDingzhi granules(YSDZ)are clinically effective in preventing and treating COVID-19.The present study elucidates the underlying mechanism of YSDZ intervention in viral pneumonia by employing serum pharmacochemistry and network pharmacology.Methods:The chemical constituents of YSDZ in the blood were examined using ultraperformance liquid chromatography-quadrupole/orbitrap high-resolution mass spectrometry(UPLC-Q-Exactive Orbitrap MS).Potential protein targets were obtained from the SwissTargetPrediction database,and the target genes associated with viral pneumonia were identified using GeneCards,DisGeNET,and Online Mendelian Inheritance in Man(OMIM)databases.The intersection of blood component-related targets and disease-related targets was determined using Venny 2.1.Protein-protein interaction networks were constructed using the STRING database.The Metascape database was employed to perform enrichment analyses of Gene Ontology(GO)functions and Kyoto Encyclopedia of Genes and Genomes(KEGG)signaling pathways for the targets,while the Cytoscape 3.9.1 software was utilized to construct drug-component-disease-target-pathway networks.Further,in vitro and in vivo experiments were performed to establish the therapeutic effectiveness of YSDZ against viral pneumonia.Results:Fifteen compounds and 124 targets linked to viral pneumonia were detected in serum.Among these,MAPK1,MAPK3,AKT1,EGFR,and TNF play significant roles.In vitro tests revealed that the medicated serum suppressed the replication of H1N1,RSV,and SARS-CoV-2 replicon.Further,in vivo testing analysis shows that YSDZ decreases the viral load in the lungs of mice infected with RSV and H1N1.Conclusion:The chemical constituents of YSDZ in the blood may elicit therapeutic effects against viral pneumonia by targeting multiple proteins and pathways. 展开更多
关键词 network pharmacology pharmacodynamical material basis serum pharmacochemistry viral pneumonia YangshenDingzhi granules
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An Efficient Local Radial Basis Function Method for Image Segmentation Based on the Chan-Vese Model
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作者 Shupeng Qiu Chujin Lin Wei Zhao 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第4期1119-1134,共16页
In this paper,we consider the Chan–Vese(C-V)model for image segmentation and obtain its numerical solution accurately and efficiently.For this purpose,we present a local radial basis function method based on a Gaussi... In this paper,we consider the Chan–Vese(C-V)model for image segmentation and obtain its numerical solution accurately and efficiently.For this purpose,we present a local radial basis function method based on a Gaussian kernel(GA-LRBF)for spatial discretization.Compared to the standard radial basis functionmethod,this approach consumes less CPU time and maintains good stability because it uses only a small subset of points in the whole computational domain.Additionally,since the Gaussian function has the property of dimensional separation,the GA-LRBF method is suitable for dealing with isotropic images.Finally,a numerical scheme that couples GA-LRBF with the fourth-order Runge–Kutta method is applied to the C-V model,and a comparison of some numerical results demonstrates that this scheme achieves much more reliable image segmentation. 展开更多
关键词 Image segmentation Chan–Vese model local radial basis functionmethod Gaussian kernel Runge–Kuttamethod
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Nonholonomic Theory of Principal-direction Orthonormal Basis for a Layer of Surfaces
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作者 LI Jiayang XIE Xilin 《复旦学报(自然科学版)》 CAS CSCD 北大核心 2024年第4期415-437,442,共24页
In order to carry out tensor analysis in a neighborhood of a reference surface,the principal-direction orthogonal basis accompanying with Lame s coefficients or general curvilinear coordinate systems are widely used.A... In order to carry out tensor analysis in a neighborhood of a reference surface,the principal-direction orthogonal basis accompanying with Lame s coefficients or general curvilinear coordinate systems are widely used.A novel kind of field theory termed as the nonholonomic theory of the Principal-Direction Orthonormal Basis(PDOB)is presented systematically in the present paper,in which the formal Christoffel symbols are related directly to the principal and geodesic curvatures with respect to the principal directions of the surface.Furthermore,a systematic and simple way to determine the curvatures of the surface are presented with some examples.It provides a way to recognize qualitatively the bending property of a surface. 展开更多
关键词 nonholonomic theory principal-direction orthonormal basis principal curvature geodesic curvature
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All-electron basis sets for H to Xe specific for ZORA calculations:Applications in atoms and molecules
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作者 C.S.Gomes F.E.Jorge A.Canal Neto 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第8期238-246,共9页
A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions ... A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately.Using the ZORA-CCSD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were calculated.The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties.For atomization energies,a similar observation emerges when considering spin-orbit couplings.With the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values.Performance evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied. 展开更多
关键词 QZP-ZORA and AQZP-ZORA basis sets elements from H to Xe CCSD(T)method atomic and molecular properties
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TCM-HIN2Vec:A strategy for uncovering biological basis of heart qi deficiency pattern based on network embedding and transcriptomic experiment
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作者 Lihong Diao Xinyi Fan +5 位作者 Jiang Yu Kai Huang Edouard C.Nice Chao Liu Dong Li Shuzhen Guo 《Journal of Traditional Chinese Medical Sciences》 CAS 2024年第3期264-274,共11页
Objective:To elucidate the biological basis of the heart qi deficiency(HQD)pattern,an in-depth understanding of which is essential for improving clinical herbal therapy.Methods: We predicted and characterized HQD patt... Objective:To elucidate the biological basis of the heart qi deficiency(HQD)pattern,an in-depth understanding of which is essential for improving clinical herbal therapy.Methods: We predicted and characterized HQD pattern genes using the new strategy,TCM-HIN2Vec,which involves heterogeneous network embedding and transcriptomic experiments.First,a heterogeneous network of traditional Chinese medicine(TCM)patterns was constructed using public databases.Next,we predicted HQD pattern genes using a heterogeneous network-embedding algorithm.We then analyzed the functional characteristics of HQD pattern genes using gene enrichment analysis and examined gene expression levels using RNA-seq.Finally,we identified TCM herbs that demonstrated enriched interactions with HQD pattern genes via herbal enrichment analysis.Results: Our TCM-HIN2Vec strategy revealed that candidate genes associated with HQD pattern were significantly enriched in energy metabolism,signal transduction pathways,and immune processes.Moreover,we found that these candidate genes were significantly differentially expressed in the transcriptional profile of mice model with heart failure with a qi deficiency pattern.Furthermore,herbal enrichment analysis identified TCM herbs that demonstrated enriched interactions with the top 10 candidate genes and could potentially serve as drug candidates for treating HQD.Conclusion: Our results suggested that TCM-HIN2Vec is capable of not only accurately identifying HQD pattern genes,but also deciphering the basis of HQD pattern.Furthermore our finding indicated that TCM-HIN2Vec may be further expanded to develop other patterns,leading to a new approach aimed at elucidating general TCM patterns and developing precision medicine. 展开更多
关键词 Qi deficiency pattern Heart failure Biological basis Network embedding Transcriptome
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Numerical Simulation of Dam-Break Flows Using Radial Basis Functions: Application to Urban Flood Inundation
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作者 Abdoulhafar Halassi Bacar Said Charriffaini Rawhoudine 《American Journal of Computational Mathematics》 2024年第3期318-332,共15页
Dam-break flows pose significant threats to urban areas due to their potential for causing rapid and extensive flooding. Traditional numerical methods for simulating these events struggle with complex urban landscapes... Dam-break flows pose significant threats to urban areas due to their potential for causing rapid and extensive flooding. Traditional numerical methods for simulating these events struggle with complex urban landscapes. This paper presents an alternative approach using Radial Basis Functions to simulate dam-break flows and their impact on urban flood inundation. The proposed method adapts a new strategy based on Particle Swarm Optimization for variable shape parameter selection on meshfree formulation to enhance the numerical stability and convergence of the simulation. The method’s accuracy and efficiency are demonstrated through numerical experiments, including well-known partial and circular dam-break problems and an idealized city with a single building, highlighting its potential as a valuable tool for urban flood risk management. 展开更多
关键词 Dam-Break Flows Numerical Simulation Shallow Water Equations Radial basis Functions Urban Flood Inundation
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A Radial Basis Function Method with Improved Accuracy for Fourth Order Boundary Value Problems
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作者 Scott A. Sarra Derek Musgrave +1 位作者 Marcus Stone Joseph I. Powell 《Journal of Applied Mathematics and Physics》 2024年第7期2559-2573,共15页
Accurately approximating higher order derivatives is an inherently difficult problem. It is shown that a random variable shape parameter strategy can improve the accuracy of approximating higher order derivatives with... Accurately approximating higher order derivatives is an inherently difficult problem. It is shown that a random variable shape parameter strategy can improve the accuracy of approximating higher order derivatives with Radial Basis Function methods. The method is used to solve fourth order boundary value problems. The use and location of ghost points are examined in order to enforce the extra boundary conditions that are necessary to make a fourth-order problem well posed. The use of ghost points versus solving an overdetermined linear system via least squares is studied. For a general fourth-order boundary value problem, the recommended approach is to either use one of two novel sets of ghost centers introduced here or else to use a least squares approach. When using either ghost centers or least squares, the random variable shape parameter strategy results in significantly better accuracy than when a constant shape parameter is used. 展开更多
关键词 Numerical Partial Differential Equations Boundary Value Problems Radial basis Function Methods Ghost Points Variable Shape Parameter Least Squares
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Analysis of radial basis function interpolation approach 被引量:4
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作者 邹友龙 胡法龙 +3 位作者 周灿灿 李潮流 李长喜 Keh-Jim Dunn 《Applied Geophysics》 SCIE CSCD 2013年第4期397-410,511,共15页
The radial basis function (RBF) interpolation approach proposed by Freedman is used to solve inverse problems encountered in well-logging and other petrophysical issues. The approach is to predict petrophysical prop... The radial basis function (RBF) interpolation approach proposed by Freedman is used to solve inverse problems encountered in well-logging and other petrophysical issues. The approach is to predict petrophysical properties in the laboratory on the basis of physical rock datasets, which include the formation factor, viscosity, permeability, and molecular composition. However, this approach does not consider the effect of spatial distribution of the calibration data on the interpolation result. This study proposes a new RBF interpolation approach based on the Freedman's RBF interpolation approach, by which the unit basis functions are uniformly populated in the space domain. The inverse results of the two approaches are comparatively analyzed by using our datasets. We determine that although the interpolation effects of the two approaches are equivalent, the new approach is more flexible and beneficial for reducing the number of basis functions when the database is large, resulting in simplification of the interpolation function expression. However, the predicted results of the central data are not sufficiently satisfied when the data clusters are far apart. 展开更多
关键词 Inverse problems radial basis function interpolation new approach
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Two kinds of B-basis of the algebraic hyperbolic space 被引量:13
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作者 李亚娟 汪国昭 《Journal of Zhejiang University-Science A(Applied Physics & Engineering)》 SCIE EI CAS CSCD 2005年第7期750-759,共10页
In this paper, two new kinds of B-basis functions called algebraic hyperbolic (AH) Bézier basis and AH B-Spline basis are presented in the space Гk=span{ l,t ……f^k-3,sinht,cosht}, in which K is an arbitrary ... In this paper, two new kinds of B-basis functions called algebraic hyperbolic (AH) Bézier basis and AH B-Spline basis are presented in the space Гk=span{ l,t ……f^k-3,sinht,cosht}, in which K is an arbitrary integer larger than or equal to 3. They share most optimal properties as those of the Bézier basis and B-Spline basis respectively and can represent exactly some remarkable curves and surfaces such as the hyperbola, catenary, hyperbolic spiral and the hyperbolic paraboloid. The generation of tensor product surfaces of the AH B-Spline basis have two forms: AH B-Spline surface and AH T-Spline surface. 展开更多
关键词 Algebraic hyperbolic Bézier basis Algebraic hyperbolic B-Spline basis Algebraic hyperbolic Bézier curve Algebraic hyperbolic B-Spline curve
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Triangular domain extension of algebraic trigonometricB′ezier-like basis 被引量:8
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作者 WEI Yong-wei SHEN Wan-qiang WANG Guo-zhao 《Applied Mathematics(A Journal of Chinese Universities)》 SCIE CSCD 2011年第2期151-160,共10页
In computer aided geometric design (CAGD), B′ezier-like bases receive more andmore considerations as new modeling tools in recent years. But those existing B′ezier-like basesare all defined over the rectangular do... In computer aided geometric design (CAGD), B′ezier-like bases receive more andmore considerations as new modeling tools in recent years. But those existing B′ezier-like basesare all defined over the rectangular domain. In this paper, we extend the algebraic trigono-metric B′ezier-like basis of order 4 to the triangular domain. The new basis functions definedover the triangular domain are proved to fulfill non-negativity, partition of unity, symmetry,boundary representation, linear independence and so on. We also prove some properties of thecorresponding B′ezier-like surfaces. Finally, some applications of the proposed basis are shown. 展开更多
关键词 CAGD free form modeling blended space basis function triangular domain Bernstein basis.
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BASIS脊柱内固定系统治疗胸腰段骨折26例 被引量:2
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作者 吴成如 《颈腰痛杂志》 2008年第5期441-442,共2页
目的评价BASIS脊柱内固定系统治疗胸腰段骨折疗效。方法2003年9月至2006年9月间采用BASIS脊柱内固定系统治疗胸腰段骨折26例。结果术后平均随访一年,椎体前缘平均高度由术前的40%恢复到术后的95%,椎体后缘平均高度由术前的80%恢复到术后... 目的评价BASIS脊柱内固定系统治疗胸腰段骨折疗效。方法2003年9月至2006年9月间采用BASIS脊柱内固定系统治疗胸腰段骨折26例。结果术后平均随访一年,椎体前缘平均高度由术前的40%恢复到术后的95%,椎体后缘平均高度由术前的80%恢复到术后的95%。结论BASIS内固定系统治疗胸腰段骨折操作简便,效果可靠。 展开更多
关键词 胸腰段骨折 basis脊柱内固定系统
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New Structural Self-Organizing Fuzzy CMAC with Basis Functions
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作者 何超 徐立新 +1 位作者 董宁 张宇河 《Journal of Beijing Institute of Technology》 EI CAS 2001年第3期298-305,共8页
To improve the nonlinear approximating ability of cerebellar model articulation controller(CMAC), by introducing the Gauss basis functions and the similarity measure based addressing scheme, a new kind of fuzzy CMAC... To improve the nonlinear approximating ability of cerebellar model articulation controller(CMAC), by introducing the Gauss basis functions and the similarity measure based addressing scheme, a new kind of fuzzy CMAC with Gauss basis functions(GFCMAC) was presented. Moreover, based upon the improvement of the self organizing feature map algorithm of Kohonen, the structural self organizing algorithm for GFCMAC(SOGFCMAC) was proposed. Simulation results show that adopting the Gauss basis functions and fuzzy techniques can remarkably improve the nonlinear approximating capacity of CMAC. Compared with the traditional CMAC,CMAC with general basis functions and fuzzy CMAC(FCMAC), SOGFCMAC has the obvious advantages in the aspects of the convergent speed, approximating accuracy and structural self organizing. 展开更多
关键词 CMAC FUZZY basis functions self organizing algorithm neural networks
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An Evolutionary Programming Based on Hidden Neuron Modifiable Radial Basis Function Networks
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作者 陈向东 唐景山 宋爱国 《Journal of Southeast University(English Edition)》 EI CAS 2000年第2期36-41,共6页
In this paper, an improved radial basis function networks named hidden neuron modifiable radial basis function (HNMRBF) networks is proposed for target classification, and evolutionary programming (EP) is used as a le... In this paper, an improved radial basis function networks named hidden neuron modifiable radial basis function (HNMRBF) networks is proposed for target classification, and evolutionary programming (EP) is used as a learning algorithm to determine and modify the hidden neuron of HNMRBF nets. The result of passive sonar target classification shows that HNMRBF nets can effectively solve the problem of traditional neural networks, i. e. learning new target patterns on line will cause forgetting of the old patterns. 展开更多
关键词 target recognition radial basis function evolutionary programming
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Application of Radial Basis Function Network in Sensor Failure Detection
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作者 钮永胜 赵新民 《Journal of Beijing Institute of Technology》 EI CAS 1999年第2期70-76,共7页
Aim To detect sensor failure in control system using a single sensor signal. Methods A neural predictor was designed based on a radial basis function network(RBFN), and the neural predictor learned the sensor sig... Aim To detect sensor failure in control system using a single sensor signal. Methods A neural predictor was designed based on a radial basis function network(RBFN), and the neural predictor learned the sensor signal on line with a hybrid algorithm composed of n means clustering and Kalman filter and then gave the estimation of the sensor signal at the next step. If the difference between the estimation and the actural values of the sensor signal exceeded a threshold, the sensor could be declared to have a failure. The choice of the failure detection threshold depends on the noise variance and the possible prediction error of neural predictor. Results and Conclusion\ The computer simulation results show the proposed method can detect sensor failure correctly for a gyro in an automotive engine. 展开更多
关键词 sensor failure failure detection radial basis function network(BRFN) on line learning
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Multilevel Characteristic Basis Function Method with ACA for Accelerated Solution of Electrically Large Scattering Problems
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作者 Li Chenlu Sun Yufa +1 位作者 Wang Zhonggen Wang Guohua 《Transactions of Nanjing University of Aeronautics and Astronautics》 EI CSCD 2018年第3期449-454,共6页
The multilevel characteristic basis function method(MLCBFM)with the adaptive cross approximation(ACA)algorithm for accelerated solution of electrically large scattering problems is studied in this paper.In the convent... The multilevel characteristic basis function method(MLCBFM)with the adaptive cross approximation(ACA)algorithm for accelerated solution of electrically large scattering problems is studied in this paper.In the conventional MLCBFM based on Foldy-Lax multiple scattering equations,the improvement is only made in the generation of characteristic basis functions(CBFs).However,it does not provide a change in impedance matrix filling and reducing matrix calculation procedure,which is time-consuming.In reality,all the impedance and reduced matrix of each level of the MLCBFM have low-rank property and can be calculated efficiently.Therefore,ACA is used for the efficient generation of two-level CBFs and the fast calculation of reduced matrix in this study.Numerical results are given to demonstrate the accuracy and efficiency of the method. 展开更多
关键词 multilevel characteristic basis function method(MLCBFM) adaptive cross approximation(ACA) characteristic basis functions(CBFs) electromagnetic scattering
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Explicit Expression of Hermite Interpolation Basis Functions under the Ball Basis
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作者 王建根 尚有林 丁建立 《Chinese Quarterly Journal of Mathematics》 CSCD 1996年第3期40-43,共4页
In paper [1],it was shown that an explicit expression of the cardinal basis functions for two-point Hermite interpolation. This paper will show the explicit expression of Hermite interpolation under the Ball basis.
关键词 Ball curve Ball basis Hermite interp. Bezier basis difference
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Basis Set Extrapolation for the High Resolution Spectroscopy
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作者 Kiran Sankar Maiti Christoph Scheurer 《Journal of Chemistry and Chemical Engineering》 2013年第11期1100-1110,共11页
Valence and all electron correlation energies of a large set of atoms and molecules with structural motifs from amino acids and peptides at their equilibrium as well as non-equilibrium geometries are calculated at the... Valence and all electron correlation energies of a large set of atoms and molecules with structural motifs from amino acids and peptides at their equilibrium as well as non-equilibrium geometries are calculated at the levels of MP2, RI-MP2, and CCSD (T) with Dunnings sequential correlation consistent basis sets. A two point basis set extrapolation scheme for correlation energies to the complete basis set limit based on only DZ (double-zeta) and TZ (triple-zeta) results is presented and analyzed. We show that this basis set extrapolation scheme reduces the computational cost by two to three orders of magnitude to obtain the same accuracy as simpler extrapolations from higher order basis set computations. 展开更多
关键词 basis set extrapolation complete basis set limit correlation energy.
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