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Data-driven framework based on machine learning and optimization algorithms to predict oxide-zeolite-based composite and reaction conditions for syngas-to-olefin conversion
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作者 Mansurbek Urol ugli Abdullaev Woosong Jeon +5 位作者 Yun Kang Juhwan Noh Jung Ho Shin Hee-Joon Chun Hyun Woo Kim Yong Tae Kim 《Chinese Journal of Catalysis》 2025年第7期211-227,共17页
Bifunctional oxide-zeolite-based composites(OXZEO)have emerged as promising materials for the direct conversion of syngas to olefins.However,experimental screening and optimization of reaction parameters remain resour... Bifunctional oxide-zeolite-based composites(OXZEO)have emerged as promising materials for the direct conversion of syngas to olefins.However,experimental screening and optimization of reaction parameters remain resource-intensive.To address this challenge,we implemented a three-stage framework integrating machine learning,Bayesian optimization,and experimental validation,utilizing a carefully curated dataset from the literature.Our ensemble-tree model(R^(2)>0.87)identified Zn-Zr and Cu-Mg binary mixed oxides as the most effective OXZEO systems,with their light olefin space-time yields confirmed by physically mixing with HSAPO-34 through experimental validation.Density functional theory calculations further elucidated the activity trends between Zn-Zr and Cu-Mg mixed oxides.Among 16 catalyst and reaction condition descriptors,the oxide/zeolite ratio,reaction temperature,and pressure emerged as the most significant factors.This interpretable,data-driven framework offers a versatile approach that can be applied to other catalytic processes,providing a powerful tool for experiment design and optimization in catalysis. 展开更多
关键词 Syngas-to-olefin Oxide-zeolite-based composite Machine learning Bayesian optimization Catalyst and reaction engineering discovery Reaction condition optimization Density functional theory
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An Extension of Conditional Nonlinear Optimal Perturbation in the Time Dimension and Its Applications in Targeted Observations
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作者 Ziqing ZU Mu MU +1 位作者 Jiangjiang XIA Qiang WANG 《Advances in Atmospheric Sciences》 2025年第9期1783-1797,共15页
The Conditional Nonlinear Optimal Perturbation(CNOP)method works essentially for conventional numerical models;however,it is not fully applicable to the commonly used deep-learning forecasting models(DLMs),which typic... The Conditional Nonlinear Optimal Perturbation(CNOP)method works essentially for conventional numerical models;however,it is not fully applicable to the commonly used deep-learning forecasting models(DLMs),which typically input multiple time slices without deterministic dependencies.In this study,the CNOP for DLMs(CNOP-DL)is proposed as an extension of the CNOP in the time dimension.This method is useful for targeted observations as it indicates not only where but also when to deploy additional observations.The CNOP-DL is calculated for a forecast case of sea surface temperature in the South China Sea with a DLM.The CNOP-DL identifies a sensitive area northwest of Palawan Island at the last input time.Sensitivity experiments demonstrate that the sensitive area identified by the CNOP-DL is effective not only for the CNOP-DL itself,but also for random perturbations.Therefore,this approach holds potential for guiding practical field campaigns.Notably,forecast errors are more sensitive to time than to location in the sensitive area.It highlights the crucial role of identifying the time of the sensitive area in targeted observations,corroborating the usefulness of extending the CNOP in the time dimension. 展开更多
关键词 deep-learning forecasting model conditional nonlinear optimal perturbation targeted observation sensitive area
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Higher-order optimality conditions for multiobjective optimization through a new type of directional derivatives
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作者 HUANG Zheng-gang 《Applied Mathematics(A Journal of Chinese Universities)》 2025年第3期543-557,共15页
This paper deals with extensions of higher-order optimality conditions for scalar optimization to multiobjective optimization.A type of directional derivatives for a multiobjective function is proposed,and with this n... This paper deals with extensions of higher-order optimality conditions for scalar optimization to multiobjective optimization.A type of directional derivatives for a multiobjective function is proposed,and with this notion characterizations of strict local minima of order k for a multiobjective optimization problem with a nonempty set constraint are established,generalizing the corresponding scalar case obtained by Studniarski[3].Also necessary not sufficient and sufficient not necessary optimality conditions for this minima are derived based on our directional derivatives,which are generalizations of some existing scalar results and equivalent to some existing multiobjective ones.Many examples are given to illustrate them there. 展开更多
关键词 strict local minima of order k multiobjective optimization higher-order optimality conditions higher-order directional derivatives
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Application of the Conditional Nonlinear Optimal Perturbation Method to the Predictability Study of the Kuroshio Large Meander 被引量:25
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作者 WANG Qiang MU Mu Henk A.DIJKSTRA 《Advances in Atmospheric Sciences》 SCIE CAS CSCD 2012年第1期118-134,共17页
A reduced-gravity barotropic shallow-water model was used to simulate the Kuroshio path variations. The results show that the model was able to capture the essential features of these path variations. We used one simu... A reduced-gravity barotropic shallow-water model was used to simulate the Kuroshio path variations. The results show that the model was able to capture the essential features of these path variations. We used one simulation of the model as the reference state and investigated the effects of errors in model parameters on the prediction of the transition to the Kuroshio large meander (KLM) state using the conditional nonlinear optimal parameter perturbation (CNOP-P) method. Because of their relatively large uncertainties, three model parameters were considered: the interracial friction coefficient, the wind-stress amplitude, and the lateral friction coefficient. We determined the CNOP-Ps optimized for each of these three parameters independently, and we optimized all three parameters simultaneously using the Spectral Projected Gradient 2 (SPG2) algorithm. Similarly, the impacts caused by errors in initial conditions were examined using the conditional nonlinear optimal initial perturbation (CNOP-I) method. Both the CNOP-I and CNOP-Ps can result in significant prediction errors of the KLM over a lead time of 240 days. But the prediction error caused by CNOP-I is greater than that caused by CNOP-P. The results of this study indicate not only that initial condition errors have greater effects on the prediction of the KLM than errors in model parameters but also that the latter cannot be ignored. Hence, to enhance the forecast skill of the KLM in this model, the initial conditions should first be improved, the model parameters should use the best possible estimates. 展开更多
关键词 conditional nonlinear optimal perturbation Kuroshio large meander PREDICTABILITY model parameters
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CONE-DIRECTED CONTINGENT DERIVATIVES AND GENERALIZED PREINVEX SET-VALUED OPTIMIZATION 被引量:10
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作者 丘京辉 《Acta Mathematica Scientia》 SCIE CSCD 2007年第1期211-218,共8页
By using cone-directed contingent derivatives, the unified necessary and sufficient optimality conditions are given for weakly and strongly minimal elements respectively in generalized preinvex set-valued optimization.
关键词 Preinvex set-valued optimization cone-directed contingent derivative optimality conditions
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A Variant Constrained Genetic Algorithm for Solving Conditional Nonlinear Optimal Perturbations 被引量:6
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作者 ZHENG Qin SHA Jianxin +1 位作者 SHU Hang LU Xiaoqing 《Advances in Atmospheric Sciences》 SCIE CAS CSCD 2014年第1期219-229,共11页
A variant constrained genetic algorithm (VCGA) for effective tracking of conditional nonlinear optimal perturbations (CNOPs) is presented. Compared with traditional constraint handling methods, the treatment of th... A variant constrained genetic algorithm (VCGA) for effective tracking of conditional nonlinear optimal perturbations (CNOPs) is presented. Compared with traditional constraint handling methods, the treatment of the constraint condition in VCGA is relatively easy to implement. Moreover, it does not require adjustments to indefinite pararneters. Using a hybrid crossover operator and the newly developed multi-ply mutation operator, VCGA improves the performance of GAs. To demonstrate the capability of VCGA to catch CNOPS in non-smooth cases, a partial differential equation, which has "on off" switches in its forcing term, is employed as the nonlinear model. To search global CNOPs of the nonlinear model, numerical experiments using VCGA, the traditional gradient descent algorithm based on the adjoint method (ADJ), and a GA using tournament selection operation and the niching technique (GA-DEB) were performed. The results with various initial reference states showed that, in smooth cases, all three optimization methods are able to catch global CNOPs. Nevertheless, in non-smooth situations, a large proportion of CNOPs captured by the ADJ are local. Compared with ADJ, the performance of GA-DEB shows considerable improvement, but it is far below VCGA. Further, the impacts of population sizes on both VCGA and GA-DEB were investigated. The results were used to estimate the computation time of ~CGA and GA-DEB in obtaining CNOPs. The computational costs for VCGA, GA-DEB and ADJ to catch CNOPs of the nonlinear model are also compared. 展开更多
关键词 genetic algorithm conditional nonlinear optimal perturbation "on-off" switch adjoint rrtethod
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OPTIMALITY CONDITIONS AND DUALITY RESULTS FOR NONSMOOTH VECTOR OPTIMIZATION PROBLEMS WITH THE MULTIPLE INTERVAL-VALUED OBJECTIVE FUNCTION 被引量:5
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作者 Tadeusz ANTCZAK 《Acta Mathematica Scientia》 SCIE CSCD 2017年第4期1133-1150,共18页
In this paper, both Fritz John and Karush-Kuhn-Tucker necessary optimality conditions are established for a (weakly) LU-efficient solution in the considered nonsmooth multiobjective programming problem with the mult... In this paper, both Fritz John and Karush-Kuhn-Tucker necessary optimality conditions are established for a (weakly) LU-efficient solution in the considered nonsmooth multiobjective programming problem with the multiple interval-objective function. Further, the sufficient optimality conditions for a (weakly) LU-efficient solution and several duality results in Mond-Weir sense are proved under assumptions that the functions constituting the considered nondifferentiable multiobjective programming problem with the multiple interval- objective function are convex. 展开更多
关键词 nonsmooth multiobjective programming problem with the multiple interval- objective function Fritz John necessary optimality conditions Karush-Kuhn- Tucker necessary optimality conditions (weakly) LU-efficient solution Mond- Weir duality
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ε-strongly Efficient Solutions for Vector Optimization with Set-valued Maps 被引量:10
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作者 WANG Qi-liu 《Chinese Quarterly Journal of Mathematics》 CSCD 2010年第1期104-109,共6页
In locally convex Hausdorff topological vector spaces,ε-strongly efficient solutions for vector optimization with set-valued maps are discussed.Firstly,ε-strongly efficient point of set is introduced.Secondly,under ... In locally convex Hausdorff topological vector spaces,ε-strongly efficient solutions for vector optimization with set-valued maps are discussed.Firstly,ε-strongly efficient point of set is introduced.Secondly,under the nearly cone-subconvexlike set-valued maps,the theorem of scalarization for vector optimization is obtained.Finally,optimality conditions of ε-strongly efficient solutions for vector optimization with generalized inequality constraints and equality constraints are obtained. 展开更多
关键词 vector optimization ε-strongly efficient point nearly cone-subconvexlike setvalued maps ε-strongly efficient solutions the theorem of scalarization optimality conditions
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Optimization of elastolysis conditions and elastolytic kinetic analysis with elastase from Bacillus licheniformis ZJUEL31410 被引量:2
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作者 CHEN Qi-he HE Guo-qing 《Journal of Zhejiang University-Science B(Biomedicine & Biotechnology)》 SCIE CAS CSCD 2006年第6期482-490,共9页
The solubilization of elastin by Bacillus licheniformis elastase cannot be analyzed by conventional kinetic methods because the biologically relevant substrate is insoluble and the concentration of enzyme-substrate co... The solubilization of elastin by Bacillus licheniformis elastase cannot be analyzed by conventional kinetic methods because the biologically relevant substrate is insoluble and the concentration of enzyme-substrate complex has no physical meaning. In this paper we report the optimization of elastolysis conditions and analysis of elastolytic kinetics. Our results indicated that the hydrolyzing temperature and time are very important factors affecting elastolysis rate. The optimized conditions using central composite design were as follows: elastolysis temperature 50 ℃, elastase concentration 1 × 10^4 U/ml, elastin 80 mg, elastolytic time 4 h. Investigation of the effects of substrate content, elastase concentration and pH was also revealed that low or high elastin content inhibits the elastolysis process. Increasingelastase improves elastin degradation, but high elastase may change the kinetics characterization. Alkaline environment can decrease elastin degradation rate and pH may affect elastolysis by changing elastase reaction pH. To further elucidate the elastolysis process, the logistic model was used to elastolysis kinetics study showing clearly that the logistic model can reasonably explain the elastolysis process, especially under lower elastase concentration. However, there is still need for more investigations with the aid of other methods, such as biochemical and molecular methods. 展开更多
关键词 Bacillus licheniformis ELASTASE Elastolysis condition optimization Elastolytic kinetics
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A New Approach for Parameter Optimization in Land Surface Model 被引量:3
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作者 李红祺 郭维栋 +2 位作者 孙国栋 张耀存 符淙斌 《Advances in Atmospheric Sciences》 SCIE CAS CSCD 2011年第5期1056-1066,共11页
In this study,a new parameter optimization method was used to investigate the expansion of conditional nonlinear optimal perturbation (CNOP) in a land surface model (LSM) using long-term enhanced field observation... In this study,a new parameter optimization method was used to investigate the expansion of conditional nonlinear optimal perturbation (CNOP) in a land surface model (LSM) using long-term enhanced field observations at Tongyu station in Jilin Province,China,combined with a sophisticated LSM (common land model,CoLM).Tongyu station is a reference site of the international Coordinated Energy and Water Cycle Observations Project (CEOP) that has studied semiarid regions that have undergone desertification,salination,and degradation since late 1960s.In this study,three key land-surface parameters,namely,soil color,proportion of sand or clay in soil,and leaf-area index were chosen as parameters to be optimized.Our study comprised three experiments:First,a single-parameter optimization was performed,while the second and third experiments performed triple-and six-parameter optimizations,respectively.Notable improvements in simulating sensible heat flux (SH),latent heat flux (LH),soil temperature (TS),and moisture (MS) at shallow layers were achieved using the optimized parameters.The multiple-parameter optimization experiments performed better than the single-parameter experminent.All results demonstrate that the CNOP method can be used to optimize expanded parameters in an LSM.Moreover,clear mathematical meaning,simple design structure,and rapid computability give this method great potential for further application to parameter optimization in LSMs. 展开更多
关键词 land surface model parameter optimization conditional nonlinear optimal perturbation (CNOP)
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Algorithm Studies on How to Obtain a Conditional Nonlinear Optimal Perturbation (CNOP) 被引量:2
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作者 孙国栋 穆穆 张雅乐 《Advances in Atmospheric Sciences》 SCIE CAS CSCD 2010年第6期1311-1321,共11页
The conditional nonlinear optimal perturbation (CNOP), which is a nonlinear generalization of the linear singular vector (LSV), is applied in important problems of atmospheric and oceanic sciences, including ENSO ... The conditional nonlinear optimal perturbation (CNOP), which is a nonlinear generalization of the linear singular vector (LSV), is applied in important problems of atmospheric and oceanic sciences, including ENSO predictability, targeted observations, and ensemble forecast. In this study, we investigate the computational cost of obtaining the CNOP by several methods. Differences and similarities, in terms of the computational error and cost in obtaining the CNOP, are compared among the sequential quadratic programming (SQP) algorithm, the limited memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm, and the spectral projected gradients (SPG2) algorithm. A theoretical grassland ecosystem model and the classical Lorenz model are used as examples. Numerical results demonstrate that the computational error is acceptable with all three algorithms. The computational cost to obtain the CNOP is reduced by using the SQP algorithm. The experimental results also reveal that the L-BFGS algorithm is the most effective algorithm among the three optimization algorithms for obtaining the CNOP. The numerical results suggest a new approach and algorithm for obtaining the CNOP for a large-scale optimization problem. 展开更多
关键词 conditional nonlinear optimal perturbation constrained optimization problem unconstrainedoptimization problem
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KUHN-TUCKER CONDITION AND WOLFE DUALITY OF PREINVEX SET-VALUED OPTIMIZATION 被引量:2
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作者 盛宝怀 刘三阳 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 2006年第12期1655-1664,共10页
The optimality Kuhn-Tucker condition and the wolfe duality for the preinvex set-valued optimization are investigated. Firstly, the concepts of alpha-order G-invex set and the alpha-order S-preinvex set-valued function... The optimality Kuhn-Tucker condition and the wolfe duality for the preinvex set-valued optimization are investigated. Firstly, the concepts of alpha-order G-invex set and the alpha-order S-preinvex set-valued function were introduced, from which the properties of the corresponding contingent cone and the alpha-order contingent derivative were studied. Finally, the optimality Kuhn-Tucker condition and the Wolfe duality theorem for the alpha-order S-preinvex set-valued optimization were presented with the help of the alpha-order contingent derivative. 展开更多
关键词 preinvex set-valued function contingent epiderivatives optimality conditions DUALITY
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THE OPTIMALITY CONDITIONS OF NONCONVEXSET-VALUED VECTOR OPTIMIZATION 被引量:2
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作者 盛保怀 刘三阳 《Acta Mathematica Scientia》 SCIE CSCD 2002年第1期47-55,共9页
The concepts of alpha-order Clarke's derivative, alpha-order Adjacent derivative and alpha-order G.Bouligand derivative of set-valued mappings are introduced, their properties are studied, with which the Fritz Joh... The concepts of alpha-order Clarke's derivative, alpha-order Adjacent derivative and alpha-order G.Bouligand derivative of set-valued mappings are introduced, their properties are studied, with which the Fritz John optimality condition of set-valued vector optimization is established. Finally, under the assumption of pseudoconvexity, the optimality condition is proved to be sufficient. 展开更多
关键词 set-valued derivative optimality condition pseudoconvex set-valued mapping
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Application of the Conditional Nonlinear Optimal Perturbations Method in a Theoretical Grassland Ecosystem 被引量:2
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作者 WANG Bo WANG Jian-ping +2 位作者 HUO Zhen-hua ZHANG Pei-jun WANG Qiang 《Chinese Quarterly Journal of Mathematics》 CSCD 2010年第3期422-429,共8页
Using a simplified nonlinearly theoretical grassland ecosystem proposed by Zeng et al.,we study the sensitivity and nonlinear instability of the grassland ecosystem to finiteamplitude initial perturbations with the ap... Using a simplified nonlinearly theoretical grassland ecosystem proposed by Zeng et al.,we study the sensitivity and nonlinear instability of the grassland ecosystem to finiteamplitude initial perturbations with the approach of conditional nonlinear optimal perturbation (CNOP).The results show that the linearly stable grassland (desert or latent desert) states can turn to be nonlinearly unstable with finite amplitude initial perturbations.When the precipitation is between the two bifurcation points,a large enough finite amplitude initial perturbation can induce a transition between the grassland statethe desert state or the latent desert. 展开更多
关键词 conditional nonlinear optimal perturbation grassland ecosystem sensitivity nonlinear instability equilibrium state
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Raoultella terrigena RtZG1 Electrical Performance Appraisal and System Optimization 被引量:2
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作者 GONG Kang CHEN Ting +3 位作者 LÜ Liangyu BAO Guangsen LU Changrui ZHANG Yunlong 《Journal of Donghua University(English Edition)》 CAS 2021年第3期252-256,共5页
The aims of this study are to provide a strain and its optimal application in electro-producting performance for revealing the electrical generating mechanism in the future.We constructed microbial fuel cells(MFCs)dev... The aims of this study are to provide a strain and its optimal application in electro-producting performance for revealing the electrical generating mechanism in the future.We constructed microbial fuel cells(MFCs)device that was a bipolar chamber MFC,using metal ion media(MIM)and water as anode and cathode reaction substation fluid,respectively.In this study,we identified an isolate as Raoultella terrigena,named RtZG1,which could produce electron.Also,we optimized the conditions of electrical energy generation.The continuous output current could reach about 200μA within 3 h when the ratio of electro-bacterial fluid to matrix fluid was 1∶4,the temperature was 37℃,the carbon-nitrogen ratio of the inorganic salt medium was 10∶1,as well as the concentration of MIM was 1.Based on the optimization,it is clear that the most suitable conditions of electricity production for this strain lay the foundation for the application of this strain. 展开更多
关键词 microbial fuel cell(MFC) Raoultella terrigena electro-bacteria conditions optimization
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Applications of Conditional Nonlinear Optimal Perturbation to the Study of the Stability and Sensitivity of the Jovian Atmosphere 被引量:1
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作者 姜智娜 《Advances in Atmospheric Sciences》 SCIE CAS CSCD 2006年第5期775-783,共9页
A two-layer quasi-geostrophic model is used to study the stability and sensitivity of motions on smallscale vortices in Jupiter's atmosphere. Conditional nonlinear optimal perturbations (CNOPs) and linear singular ... A two-layer quasi-geostrophic model is used to study the stability and sensitivity of motions on smallscale vortices in Jupiter's atmosphere. Conditional nonlinear optimal perturbations (CNOPs) and linear singular vectors (LSVs) are both obtained numerically and compared in this paper. The results show that CNOPs can capture the nonlinear characteristics of motions in small-scale vortices in Jupiter's atmosphere and show great difference from LSVs under the condition that the initial constraint condition is large or the optimization time is not very short or both. Besides, in some basic states, local CNOPs are found. The pattern of LSV is more similar to local CNOP than global CNOP in some cases. The elementary application of the method of CNOP to the Jovian atmosphere helps us to explore the stability of variousscale motions of Jupiter's atmosphere and to compare the stability of motions in Jupiter's atmosphere and Earth's atmosphere further. 展开更多
关键词 STABILITY sensitivity conditional nonlinear optimal perturbation singular vector
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Generalized cone-subconvexlike set-valued maps and applications to vector optimization 被引量:1
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作者 黄永伟 HUANG Yongwei 《Journal of Chongqing University》 CAS 2002年第2期67-71,共5页
The definitions of cone-subconvexlike set-valued maps and generalized cone-subconvexlike set-valued maps in topological vector spaces are defined by using the relative interiors of ordering cone. The relationships bet... The definitions of cone-subconvexlike set-valued maps and generalized cone-subconvexlike set-valued maps in topological vector spaces are defined by using the relative interiors of ordering cone. The relationships between the two classes of set-valued maps are investigated, and some properties of them are shown. A Gordan type alternative theorem under the assumption of generalized cone-subconvexlikeness of set-valued maps is proved by applying convex separation theorems involving the relative interiors in infinite dimensional spaces. Finally a necessary optimality condition theorem is shown for a general kind of set-valued vector optimization in a sense of weak E-minimizer. 展开更多
关键词 relative interiors generalized cone-subconvexlikeness set-valued vector optimization optimality conditions weak E-minimizer.
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Optimality of Vector Optimization Involving Generalized Type-I Functions in Banach 被引量:1
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作者 QU He-mei XUE Zhen-xia 《Chinese Quarterly Journal of Mathematics》 CSCD 2009年第4期543-550,共8页
In this note,new classes of generalized type-I functions are introduced for functions between Banach spaces.These generalized type-I functions are then utilized to establish sufficient optimality conditions and dualit... In this note,new classes of generalized type-I functions are introduced for functions between Banach spaces.These generalized type-I functions are then utilized to establish sufficient optimality conditions and duality results for a vector optimization problem with functions defined on a Banach space. 展开更多
关键词 vector optimization optimality conditions type-I functions duality
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THE EFFECTIVENESS OF GENETIC ALGORITHM IN CAPTURING CONDITIONAL NONLINEAR OPTIMAL PERTURBATION WITH PARAMETERIZATION “ON-OFF” SWITCHES INCLUDED BY A MODEL 被引量:2
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作者 方昌銮 郑琴 《Journal of Tropical Meteorology》 SCIE 2009年第1期13-19,共7页
In the typhoon adaptive observation based on conditional nonlinear optimal perturbation (CNOP), the ‘on-off’ switch caused by moist physical parameterization in prediction models prevents the conventional adjoint me... In the typhoon adaptive observation based on conditional nonlinear optimal perturbation (CNOP), the ‘on-off’ switch caused by moist physical parameterization in prediction models prevents the conventional adjoint method from providing correct gradient during the optimization process. To address this problem, the capture of CNOP, when the "on-off" switches are included in models, is treated as non-smooth optimization in this study, and the genetic algorithm (GA) is introduced. After detailed algorithm procedures are formulated using an idealized model with parameterization "on-off" switches in the forcing term, the impacts of "on-off" switches on the capture of CNOP are analyzed, and three numerical experiments are conducted to check the effectiveness of GA in capturing CNOP and to analyze the impacts of different initial populations on the optimization result. The result shows that GA is competent for the capture of CNOP in the context of the idealized model with parameterization ‘on-off’ switches in this study. Finally, the advantages and disadvantages of GA in capturing CNOP are analyzed in detail. 展开更多
关键词 dynamic meteorology typhoon adaptive observation genetic algorithm conditional nonlinear optimal perturbation switches moist physical parameterization
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