this paper,we propose a class of smoothing-regularization methods for solving the mathematical programming with vanishing constraints.These methods include the smoothing-regularization method proposed by Kanzow et al....this paper,we propose a class of smoothing-regularization methods for solving the mathematical programming with vanishing constraints.These methods include the smoothing-regularization method proposed by Kanzow et al.in[Comput.Optim.Appl.,2013,55(3):733-767]as a special case.Under the weaker conditions than the ones that have been used by Kanzow et al.in 2013,we prove that the Mangasarian-Fromovitz constraint qualification holds at the feasible points of smoothing-regularization problem.We also analyze that the convergence behavior of the proposed smoothing-regularization method under mild conditions,i.e.,any accumulation point of the stationary point sequence for the smoothing-regularization problem is a strong stationary point.Finally,numerical experiments are given to show the efficiency of the proposed methods.展开更多
The rigid-plastic analysis of mental forming simulation is formulated as a discrete nonlinear mathematical programming problem with equality and inequality constraints by means of the finite element technique. An iter...The rigid-plastic analysis of mental forming simulation is formulated as a discrete nonlinear mathematical programming problem with equality and inequality constraints by means of the finite element technique. An iteration algorithm is used to solve this formulation, which distinguishes the integration points of the rigid zones and the plastic zones and solves a series of the quadratic programming to overcome the difficulties caused by the nonsmoothness and the nonlinearity of the objective function. This method has been used to carry out the rigid-plastic FEM analysis. An example is given to demonstrate the effectiveness of this method.展开更多
In addition to the conventional methods of the calibration model construction, such as PCR （principal components regression） and PLS （partial least-squares）, a MPM （mathematical programming method） is developed ...In addition to the conventional methods of the calibration model construction, such as PCR （principal components regression） and PLS （partial least-squares）, a MPM （mathematical programming method） is developed and proposed for practical use in NIR analyses of agricultural and food products. The proposed method involves the mathematical programming techniques to seek the regression coefficients for the calibration model calculation. It is based on the optimization theory used for finding the extremum of the objective function in the given domain of a vector space and employs the method of the complementarity problems solving. The MPM algorithm is described in detail. The MPM was tested on an InfraLUM FT-10 NIR analyzer of Lumex company with samples of dry milk （for fat）, corn （for protein） and rye flour （for moisture）. The obtained results show that the MPM can be used for constructing multivariate calibrations with the qualitative characteristics superior over those of the classical PCR and PLS methods of analysis.展开更多
This paper deals with the limit analyses of perfect rigid-plastic continua.Based on the kinematic theorem of the limit analysis theory,a mathematical programming finite element formula for determining the upper bound ...This paper deals with the limit analyses of perfect rigid-plastic continua.Based on the kinematic theorem of the limit analysis theory,a mathematical programming finite element formula for determining the upper bound load multiplier has been established,and an iteration algorithm proposed accordingly.In this algorithm the plastic and rigid zones are distinguished for every iteration step,and the goal function is modified gradually.The difficulties caused by the nonsmoothness of the goal function are over- come.Some examples solved by this algorithm are presented.展开更多
In this paper, a new method for solving a mathematical programming problem with linearly complementarity constraints (MPLCC) is introduced, which applies the Levenberg-Marquardt (L-M) method to solve the B-stationary ...In this paper, a new method for solving a mathematical programming problem with linearly complementarity constraints (MPLCC) is introduced, which applies the Levenberg-Marquardt (L-M) method to solve the B-stationary condition of original problem. Under the MPEC-LICQ, the proposed method is proved convergent to B-stationary point of MPLCC.展开更多
A mathematical modeling of tumor therapy with oncolytic viruses is discussed. The model consists of two coupled, deterministic differential equations allowing for cell reproduction and death, and cell infection. The m...A mathematical modeling of tumor therapy with oncolytic viruses is discussed. The model consists of two coupled, deterministic differential equations allowing for cell reproduction and death, and cell infection. The model is one of the conceptual mathematical models of tumor growth that treat a tumor as a dynamic society of interacting cells. In this paper, we obtain an approximate analytical expression of uninfected and infected cell population by solving the non-linear equations using Homotopy analysis method (HAM). Furthermore, the results are compared with the numerical simulation of the problem using Matlab program. The obtained results are valid for the whole solution domain.展开更多
Mathematics is very important for the engineering and scientist but to make understand the mathematics is very difficult if without proper tools and suitable measurement. A numerical method is one of the algorithms wh...Mathematics is very important for the engineering and scientist but to make understand the mathematics is very difficult if without proper tools and suitable measurement. A numerical method is one of the algorithms which involved with computer programming. In this paper, Scilab is used to carter the problems related the mathematical models such as Matrices, operation with ODE＇s and solving the Integration.展开更多
The optimal experimental methods of a multidimensional dynamic programming,a large-scale linear and a complex nonlinear system are presented,which achieve a great step forward in the field of systems science.And excel...The optimal experimental methods of a multidimensional dynamic programming,a large-scale linear and a complex nonlinear system are presented,which achieve a great step forward in the field of systems science.And excellent results are obtained in the applications of complex water resource systems.展开更多
In this paper, a new class of three term memory gradient method with non-monotone line search technique for unconstrained optimization is presented. Global convergence properties of the new methods are discussed. Comb...In this paper, a new class of three term memory gradient method with non-monotone line search technique for unconstrained optimization is presented. Global convergence properties of the new methods are discussed. Combining the quasi-Newton method with the new method, the former is modified to have global convergence property. Numerical results show that the new algorithm is efficient.展开更多
Based on elementary group theory, the block pivot methods for solving two-dimensional elastic frictional contact problems are presented in this paper. It is proved that the algorithms converge within a finite number o...Based on elementary group theory, the block pivot methods for solving two-dimensional elastic frictional contact problems are presented in this paper. It is proved that the algorithms converge within a finite number of steps when the friction coefficient is ''relative small''. Unlike most mathematical programming methods for contact problems, the block pivot methods permit multiple exchanges of basic and nonbasic variables.展开更多
The coupled system of non-linear second-order reaction differential equation in basic enzyme reaction is formulated and closed analytical ex-pressions for substrate and product concentra-tions are presented. Approxima...The coupled system of non-linear second-order reaction differential equation in basic enzyme reaction is formulated and closed analytical ex-pressions for substrate and product concentra-tions are presented. Approximate analytical me-thod (He’s Homotopy perturbation method) is used to solve the coupled non-linear differential equations containing a non-linear term related to enzymatic reaction. Closed analytical expres-sions for substrate concentration, enzyme sub-strate concentration and product concentration have been derived in terms of dimensionless reaction diffusion parameters k, and us-ing perturbation method. These results are compared with simulation results and are found to be in good agreement. The obtained results are valid for the whole solution domain.展开更多
A mathematical model of an amperometric biosensor with the substrate inhibition for steady-state condition is discussed. The model is based on the system of non-stationary diffusion equation containing a non-linear te...A mathematical model of an amperometric biosensor with the substrate inhibition for steady-state condition is discussed. The model is based on the system of non-stationary diffusion equation containing a non-linear term related to non-Michaelis–Menten kinetics of the enzymatic reaction. This paper presents the analytical expression of concentrations and current for all values of parameters φ2s φ2s α and β . Here the Adomian decomposition method (ADM) is used to find the analytical expressions for substrate, product concentration and current. A comparison of the analytical approximation and numerical simulation is also presented. A good agreement between theoretical predictions and numerical results is observed.展开更多
Small-molecule drugs are essential for maintaining human health. The objective of this study is to identify a molecule that can inhibit the Factor Xa protein and be easily procured. An optimization-based de novo drug ...Small-molecule drugs are essential for maintaining human health. The objective of this study is to identify a molecule that can inhibit the Factor Xa protein and be easily procured. An optimization-based de novo drug design framework, Drug CAMD, that integrates a deep learning model with a mixed-integer nonlinear programming model is used for designing drug candidates. Within this framework, a virtual chemical library is specifically tailored to inhibit Factor Xa. To further filter and narrow down the lead compounds from the designed compounds, comprehensive approaches involving molecular docking,binding pose metadynamics(BPMD), binding free energy calculations, and enzyme activity inhibition analysis are utilized. To maximize efficiency in terms of time and resources, molecules for in vitro activity testing are initially selected from commercially available portions of customized virtual chemical libraries. In vitro studies assessing inhibitor activities have confirmed that the compound EN300-331859shows potential Factor Xa inhibition, with an IC_(50)value of 34.57 μmol·L^(-1). Through in silico molecular docking and BPMD, the most plausible binding pose for the EN300-331859-Factor Xa complex are identified. The estimated binding free energy values correlate well with the results obtained from biological assays. Consequently, EN300-331859 is identified as a novel and effective sub-micromolar inhibitor of Factor Xa.展开更多
基金Supported in part by NSFC(No.11961011)Guangxi Science and Technology Base and Talents Special Project(No.2021AC06001).
文摘this paper,we propose a class of smoothing-regularization methods for solving the mathematical programming with vanishing constraints.These methods include the smoothing-regularization method proposed by Kanzow et al.in[Comput.Optim.Appl.,2013,55(3):733-767]as a special case.Under the weaker conditions than the ones that have been used by Kanzow et al.in 2013,we prove that the Mangasarian-Fromovitz constraint qualification holds at the feasible points of smoothing-regularization problem.We also analyze that the convergence behavior of the proposed smoothing-regularization method under mild conditions,i.e.,any accumulation point of the stationary point sequence for the smoothing-regularization problem is a strong stationary point.Finally,numerical experiments are given to show the efficiency of the proposed methods.
文摘The rigid-plastic analysis of mental forming simulation is formulated as a discrete nonlinear mathematical programming problem with equality and inequality constraints by means of the finite element technique. An iteration algorithm is used to solve this formulation, which distinguishes the integration points of the rigid zones and the plastic zones and solves a series of the quadratic programming to overcome the difficulties caused by the nonsmoothness and the nonlinearity of the objective function. This method has been used to carry out the rigid-plastic FEM analysis. An example is given to demonstrate the effectiveness of this method.
文摘In addition to the conventional methods of the calibration model construction, such as PCR （principal components regression） and PLS （partial least-squares）, a MPM （mathematical programming method） is developed and proposed for practical use in NIR analyses of agricultural and food products. The proposed method involves the mathematical programming techniques to seek the regression coefficients for the calibration model calculation. It is based on the optimization theory used for finding the extremum of the objective function in the given domain of a vector space and employs the method of the complementarity problems solving. The MPM algorithm is described in detail. The MPM was tested on an InfraLUM FT-10 NIR analyzer of Lumex company with samples of dry milk （for fat）, corn （for protein） and rye flour （for moisture）. The obtained results show that the MPM can be used for constructing multivariate calibrations with the qualitative characteristics superior over those of the classical PCR and PLS methods of analysis.
基金The project supported by National Natural Science Foundation of China.
文摘This paper deals with the limit analyses of perfect rigid-plastic continua.Based on the kinematic theorem of the limit analysis theory,a mathematical programming finite element formula for determining the upper bound load multiplier has been established,and an iteration algorithm proposed accordingly.In this algorithm the plastic and rigid zones are distinguished for every iteration step,and the goal function is modified gradually.The difficulties caused by the nonsmoothness of the goal function are over- come.Some examples solved by this algorithm are presented.
文摘In this paper, a new method for solving a mathematical programming problem with linearly complementarity constraints (MPLCC) is introduced, which applies the Levenberg-Marquardt (L-M) method to solve the B-stationary condition of original problem. Under the MPEC-LICQ, the proposed method is proved convergent to B-stationary point of MPLCC.
文摘A mathematical modeling of tumor therapy with oncolytic viruses is discussed. The model consists of two coupled, deterministic differential equations allowing for cell reproduction and death, and cell infection. The model is one of the conceptual mathematical models of tumor growth that treat a tumor as a dynamic society of interacting cells. In this paper, we obtain an approximate analytical expression of uninfected and infected cell population by solving the non-linear equations using Homotopy analysis method (HAM). Furthermore, the results are compared with the numerical simulation of the problem using Matlab program. The obtained results are valid for the whole solution domain.
文摘Mathematics is very important for the engineering and scientist but to make understand the mathematics is very difficult if without proper tools and suitable measurement. A numerical method is one of the algorithms which involved with computer programming. In this paper, Scilab is used to carter the problems related the mathematical models such as Matrices, operation with ODE＇s and solving the Integration.
基金supported hy the National Natural Science Foundation of China(Grant No 79400011)the 333 Engineering Foundation of Jhiangsu Province of China.
文摘The optimal experimental methods of a multidimensional dynamic programming,a large-scale linear and a complex nonlinear system are presented,which achieve a great step forward in the field of systems science.And excellent results are obtained in the applications of complex water resource systems.
文摘In this paper, a new class of three term memory gradient method with non-monotone line search technique for unconstrained optimization is presented. Global convergence properties of the new methods are discussed. Combining the quasi-Newton method with the new method, the former is modified to have global convergence property. Numerical results show that the new algorithm is efficient.
基金The project supported by the National Natural Science Foundation of China
文摘Based on elementary group theory, the block pivot methods for solving two-dimensional elastic frictional contact problems are presented in this paper. It is proved that the algorithms converge within a finite number of steps when the friction coefficient is ''relative small''. Unlike most mathematical programming methods for contact problems, the block pivot methods permit multiple exchanges of basic and nonbasic variables.
文摘The coupled system of non-linear second-order reaction differential equation in basic enzyme reaction is formulated and closed analytical ex-pressions for substrate and product concentra-tions are presented. Approximate analytical me-thod (He’s Homotopy perturbation method) is used to solve the coupled non-linear differential equations containing a non-linear term related to enzymatic reaction. Closed analytical expres-sions for substrate concentration, enzyme sub-strate concentration and product concentration have been derived in terms of dimensionless reaction diffusion parameters k, and us-ing perturbation method. These results are compared with simulation results and are found to be in good agreement. The obtained results are valid for the whole solution domain.
文摘A mathematical model of an amperometric biosensor with the substrate inhibition for steady-state condition is discussed. The model is based on the system of non-stationary diffusion equation containing a non-linear term related to non-Michaelis–Menten kinetics of the enzymatic reaction. This paper presents the analytical expression of concentrations and current for all values of parameters φ2s φ2s α and β . Here the Adomian decomposition method (ADM) is used to find the analytical expressions for substrate, product concentration and current. A comparison of the analytical approximation and numerical simulation is also presented. A good agreement between theoretical predictions and numerical results is observed.
基金financial supports of the National Natural Science Foundation of China (22078041, 22278053,22208042)Dalian High-level Talents Innovation Support Program (2023RQ059)“the Fundamental Research Funds for the Central Universities (DUT20JC41, DUT22YG218)”。
文摘Small-molecule drugs are essential for maintaining human health. The objective of this study is to identify a molecule that can inhibit the Factor Xa protein and be easily procured. An optimization-based de novo drug design framework, Drug CAMD, that integrates a deep learning model with a mixed-integer nonlinear programming model is used for designing drug candidates. Within this framework, a virtual chemical library is specifically tailored to inhibit Factor Xa. To further filter and narrow down the lead compounds from the designed compounds, comprehensive approaches involving molecular docking,binding pose metadynamics(BPMD), binding free energy calculations, and enzyme activity inhibition analysis are utilized. To maximize efficiency in terms of time and resources, molecules for in vitro activity testing are initially selected from commercially available portions of customized virtual chemical libraries. In vitro studies assessing inhibitor activities have confirmed that the compound EN300-331859shows potential Factor Xa inhibition, with an IC_(50)value of 34.57 μmol·L^(-1). Through in silico molecular docking and BPMD, the most plausible binding pose for the EN300-331859-Factor Xa complex are identified. The estimated binding free energy values correlate well with the results obtained from biological assays. Consequently, EN300-331859 is identified as a novel and effective sub-micromolar inhibitor of Factor Xa.
