General Form of Nonmonotone Line Search Techniques For Unconstrained Optimization

By using the forcing function, we proposed a general form of nonmonotone line search technique for unconstrained optimization. The technique includes some well known nonmonotone line search as special cases while independence on the nonmonotone parameter. We establish the global convergence of the method under weak conditions and we report the numerical test with a modified BFGS method to show the effectiveness of the proposed method

Global convergence of the nonmonotone MBFGS method for nonconvex unconstrained minimization

AbstractIn this paper, we propose a new nonmonotone Armijo type line search and prove that the MBFGS method proposed by Li and Fukushima with this new line search converges globally for nonconvex minimization. Some numerical experiments show that this nonmonotone MBFGS method is efficient for the given test problems

The LBFGS Quasi-Newtonian Method for Molecular Modeling Prion AGAAAAGA Amyloid Fibrils

Experimental X-ray crystallography, NMR (Nuclear Magnetic Resonance) spectroscopy, dual polarization interferometry, etc are indeed very powerful tools to determine the 3-Dimensional structure of a protein (including the membrane protein); theoretical mathematical and physical computational approaches can also allow us to obtain a description of the protein 3D structure at a submicroscopic level for some unstable, noncrystalline and insoluble proteins. X-ray crystallography finds the X-ray final structure of a protein, which usually need refinements using theoretical protocols in order to produce a better structure. This means theoretical methods are also important in determinations of protein structures. Optimization is always needed in the computer-aided drug design, structure-based drug design, molecular dynamics, and quantum and molecular mechanics. This paper introduces some optimization algorithms used in these research fields and presents a new theoretical computational method - an improved LBFGS Quasi-Newtonian mathematical optimization method - to produce 3D structures of Prion AGAAAAGA amyloid fibrils (which are unstable, noncrystalline and insoluble), from the potential energy minimization point of view. Because the NMR or X-ray structure of the hydrophobic region AGAAAAGA of prion proteins has not yet been determined, the model constructed by this paper can be used as a reference for experimental studies on this region, and may be useful in furthering the goals of medicinal chemistry in this field

Nonmonotone Barzilai-Borwein Gradient Algorithm for ℓ1\ell_1-Regularized Nonsmooth Minimization in Compressive Sensing

This paper is devoted to minimizing the sum of a smooth function and a nonsmooth $\ell_1$-regularized term. This problem as a special cases includes the $\ell_1$-regularized convex minimization problem in signal processing, compressive sensing, machine learning, data mining, etc. However, the non-differentiability of the $\ell_1$-norm causes more challenging especially in large problems encountered in many practical applications. This paper proposes, analyzes, and tests a Barzilai-Borwein gradient algorithm. At each iteration, the generated search direction enjoys descent property and can be easily derived by minimizing a local approximal quadratic model and simultaneously taking the favorable structure of the $\ell_1$-norm. Moreover, a nonmonotone line search technique is incorporated to find a suitable stepsize along this direction. The algorithm is easily performed, where the values of the objective function and the gradient of the smooth term are required at per-iteration. Under some conditions, the proposed algorithm is shown to be globally convergent. The limited experiments by using some nonconvex unconstrained problems from CUTEr library with additive $\ell_1$-regularization illustrate that the proposed algorithm performs quite well. Extensive experiments for $\ell_1$-regularized least squares problems in compressive sensing verify that our algorithm compares favorably with several state-of-the-art algorithms which are specifically designed in recent years.Comment: 20 page