Parallel continuation-based global optimization for molecular conformation and protein folding

This paper presents our recent work on developing parallel algorithms and software for solving the global minimization problem for molecular conformation, especially protein folding. Global minimization problems are difficult to solve when the objective functions have many local minimizers, such as the energy functions for protein folding. In our approach, to avoid directly minimizing a difficult function, a special integral transformation is introduced to transform the function into a class of gradually deformed, but smoother or easier functions. An optimization procedure is then applied to the new functions successively, to trace their solutions back to the original function. The method can be applied to a large class of nonlinear partially separable functions including energy functions for molecular conformation and protein folding. Mathematical theory for the method, as a special continuation approach to global optimization, is established. Algorithms with different solution tracing strategies are developed. Different levels of parallelism are exploited for the implementation of the algorithms on massively parallel architectures.     

Global optimization conditions for certain nonconvex minimization problems

By means of suitable dual problems to the following global optimization problems: extremum{f(x): x M X}, wheref is a proper convex and lower-semicontinuous function andM a nonempty, arbitrary subset of a reflexive Banach spaceX, we derive necessary and sufficient optimality conditions for a global minimizer. The method is also applicable to other nonconvex problems and leads to at least necessary global optimality conditions.     

Global optimization of multi-parametric MILP problems

In this paper, we present a novel global optimisation approach for the general solution of multi-parametric mixed integer linear programs (mp-MILPs). We describe an optimisation procedure which iterates between a (master) mixed integer nonlinear program and a (slave) multi-parametric program. Moreover, we explain how to overcome the presence of bilinearities, responsible for the non-convexity of the multi-parametric program, in two classes of mp-MILPs, with (i) varying parameters in the objective function and (ii) simultaneous presence of varying parameters in the objective function and the right-hand side of the constraints. Examples are provided to illustrate the solution steps.     

Global optimization for a class of fractional programming problems

This paper presents a canonical dual approach to minimizing the sum of a quadratic function and the ratio of two quadratic functions, which is a type of non-convex optimization problem subject to an elliptic constraint. We first relax the fractional structure by introducing a family of parametric subproblems. Under proper conditions on the “problem-defining” matrices associated with the three quadratic functions, we show that the canonical dual of each subproblem becomes a one-dimensional concave maximization problem that exhibits no duality gap. Since the infimum of the optima of the parameterized subproblems leads to a solution to the original problem, we then derive some optimality conditions and existence conditions for finding a global minimizer of the original problem. Some numerical results using the quasi-Newton and line search methods are presented to illustrate our approach.     

Global optimization problems and domain reduction strategies

In this paper we discuss domain reduction strategies for global optimization problems with a nonconvex objective function over a bounded convex feasible region. After introducing a standard domain reduction and its iterated version, we will introduce a new reduction strategy. Under mild assumptions, we will prove the equivalence between the new domain reduction and the iterated version of the standard one, allowing a new interpretation of the latter and a new way of computing it. Finally, we prove that any “reasonable” domain reduction strategy is independent of the order by which variables are processed.     

Global optimization of robust chance constrained problems

We propose a stochastic algorithm for the global optimization of chance constrained problems. We assume that the probability measure with which the constraints are evaluated is known only through its moments. The algorithm proceeds in two phases. In the first phase the probability distribution is (coarsely) discretized and solved to global optimality using a stochastic algorithm. We only assume that the stochastic algorithm exhibits a weak* convergence to a probability measure assigning all its mass to the discretized problem. A diffusion process is derived that has this convergence property. In the second phase, the discretization is improved by solving another nonlinear programming problem. It is shown that the algorithm converges to the solution of the original problem. We discuss the numerical performance of the algorithm and its application to process design.     

Global optimization of signomial geometric programming problems

This paper presents a global optimization approach for solving signomial geometric programming problems. In most cases nonconvex optimization problems with signomial parts are difficult, NP-hard problems to solve for global optimality. But some transformation and convexification strategies can be used to convert the original signomial geometric programming problem into a series of standard geometric programming problems that can be solved to reach a global solution. The tractability and effectiveness of the proposed successive convexification framework is demonstrated by seven numerical experiments. Some considerations are also presented to investigate the convergence properties of the algorithm and to give a performance comparison of our proposed approach and the current methods in terms of both computational efficiency and solution quality.     

Global optimization of nonconvex factorable programming problems

In this paper, we consider a special class of nonconvex programming problems for which the objective function and constraints are defined in terms of general nonconvex factorable functions. We propose a branch-and-bound approach based on linear programming relaxations generated through various approximation schemes that utilize, for example, the Mean-Value Theorem and Chebyshev interpolation polynomials coordinated with a Reformulation-Linearization Technique (RLT). A suitable partitioning process is proposed that induces convergence to a global optimum. The algorithm has been implemented in C++ and some preliminary computational results are reported on a set of fifteen engineering process control and design test problems from various sources in the literature. The results indicate that the proposed procedure generates tight relaxations, even via the initial node linear program itself. Furthermore, for nine of these fifteen problems, the application of a local search method that is initialized at the LP relaxation solution produced the actual global optimum at the initial node of the enumeration tree. Moreover, for two test cases, the global optimum found improves upon the solutions previously reported in the source literature. Received: January 14, 1998 / Accepted: June 7, 1999?Published online December 15, 2000     

Global optimization of mixed-integer bilevel programming problems

Two approaches that solve the mixed-integer nonlinear bilevel programming problem to global optimality are introduced. The first addresses problems mixed-integer nonlinear in outer variables and C²-nonlinear in inner variables. The second adresses problems with general mixed-integer nonlinear functions in outer level. Inner level functions may be mixed-integer nonlinear in outer variables, linear, polynomial, or multilinear in inner integer variables, and linear in inner continuous variables. This second approach is based on reformulating the mixed-integer inner problem as continuous via its vertex polyheral convex hull representation and solving the resulting nonlinear bilevel optimization problem by a novel deterministic global optimization framework. Computational studies illustrate proposed approaches.     

Global convergence of quasi-Newton-type algorithms for some nonsmooth optimization problems

We consider the global convergence properties for a class of quasi-Newton algorithms solving nonsmooth optimization problems. Stationary points are defined, and several relations with optimal points are proven. We show descent properties of the algorithm using approximations for the derivatives. The global convergence results are given for determining the stepsizes inexactly.     

Global optimization for generalized geometric programming problems with discrete variables

Generalized geometric programming (GGP) problems occur frequently in engineering design and management, but most existing methods for solving GGP actually only consider continuous variables. This article presents a new branch-and-bound algorithm for globally solving GGP problems with discrete variables. For minimizing the problem, an equivalent monotonic optimization problem (P) with discrete variables is presented by exploiting the special structure of GGP. In the algorithm, the lower bounds are computed by solving ordinary linear programming problems that are derived via a linearization technique. In contrast to pure branch-and-bound methods, the algorithm can perform a domain reduction cut per iteration by using the monotonicity of problem (P), which can suppress the rapid growth of branching tree in the branch-and-bound search so that the performance of the algorithm is further improved. Computational results for several sample examples and small randomly generated problems are reported to vindicate our conclusions.     

Global optimality conditions for quadratic 0-1 optimization problems

In the present work, we intend to derive conditions characterizing globally optimal solutions of quadratic 0-1 programming problems. By specializing the problem of maximizing a convex quadratic function under linear constraints, we find explicit global optimality conditions for quadratic 0-1 programming problems, including necessary and sufficient conditions and some necessary conditions. We also present some global optimality conditions for the problem of minimization of half-products.     

GLOBAL COVERGENCE OF THE NON-QUASI-NEWTON METHOD FOR UNCONSTRAINED OPTIMIZATION PROBLEMS

In this paper, the non-quasi-Newton＇s family with inexact line search applied to unconstrained optimization problems is studied. A new update formula for non-quasi-Newton＇s family is proposed. It is proved that the constituted algorithm with either Wolfe-type or Armijotype line search converges globally and Q-superlinearly if the function to be minimized has Lipschitz continuous gradient.     

Global optimality conditions and optimization methods for quadratic assignment problems

In this paper some global optimality conditions for general quadratic {0, 1} programming problems with linear equality constraints are discussed and then some global optimality conditions for quadratic assignment problems (QAP) are presented. A local optimization method for (QAP) is derived according to the necessary global optimality conditions. A global optimization method for (QAP) is presented by combining the sufficient global optimality conditions, the local optimization method and some auxiliary functions. Some numerical examples are given to illustrate the efficiency of the given optimization methods.     

Global optimization of nonconvex problems with convex-transformable intermediates

This paper addresses the global optimization of problems which contain convex-transformable functions. We present algorithms for identification of convex-transformable functions in general nonconvex problems, and introduce a new class of cutting planes based on recently developed relaxations for convex-transformable functions. These cutting planes correspond to the supporting hyperplanes of these convex relaxations. We integrate our recognition and cutting plane generation algorithms into the global solver BARON, and test our implementation by conducting numerical experiments on a large collection of nonconvex problems. Results demonstrate that the proposed implementation accelerates the convergence speed of the branch-and-bound algorithm, by significantly reducing computational time, number of nodes in the search tree, and required memory.     

Global solution of optimization problems with signomial parts

In this paper a new approach for the global solution of nonconvex MINLP (Mixed Integer NonLinear Programming) problems that contain signomial (generalized geometric) expressions is proposed and illustrated. By applying different variable transformation techniques and a discretization scheme a lower bounding convex MINLP problem can be derived. The convexified MINLP problem can be solved with standard methods. The key element in this approach is that all transformations are applied termwise. In this way all convex parts of the problem are left unaffected by the transformations. The method is illustrated by four example problems.     

Global optimality conditions and optimization methods for quadratic integer programming problems

In this paper, we first establish some sufficient and some necessary global optimality conditions for quadratic integer programming problems. Then we present a new local optimization method for quadratic integer programming problems according to its necessary global optimality conditions. A new global optimization method is proposed by combining its sufficient global optimality conditions, local optimization method and an auxiliary function. The numerical examples are also presented to show that the proposed optimization methods for quadratic integer programming problems are very efficient and stable.