现代优化计算方法在蛋白质结构预测中的应用

现代优化计算方法在蛋白质结构预测中占有重要地位.简要地介绍了模拟退火算法,遗传算法,人工神经网络和图论算法在蛋白质结构预测中的应用.对国内外近年来应用这些算法,特别是在蛋白质构象搜索问题中,解决蛋白质结构预测的研究作了回顾,并分析、比较了这几种算法的效果和特点.     

A polynomial algorithm for one problem of guillotine cutting

We consider the problem of guillotine cutting a rectangular sheet into two rectangular pieces without rotations. The question is whether there exists a cutting pattern with given numbers of occurrences of both rectangular pieces. A polynomial time algorithm is described to construct the convex hull of solutions to this problem.     

Analysis of Decomposition Algorithms with Benders Cuts for p-Median Problem

In this paper the algorithms for solving the p-median problem based on the Benders decomposition are investigated. A family of problems hard for solving with such algorithms is constructed and then generalized to a special NP-hard case of the p-median problem. It is shown that the effectiveness of the considered algorithms depends on the choice of the optimal values of the dual variables used in Benders cuts. In particular, the depth of the cuts can be equal to one.     

Intercomparison of retrieval codes used for the analysis of high-resolution, ground-based FTIR measurements

A rigorous and systematic intercomparison of codes used for the retrieval of trace gas profiles from high-resolution ground-based solar absorption FTIR measurements is presented for the first time. Spectra were analyzed with the two widely used independent, retrieval codes: SFIT2 and PROFFIT9. Vertical profiles of O₃, HNO₃, HDO, and N₂O were derived from the same set of typical observed spectra. Analysis of O₃ was improved by using updated line parameters. It is shown that profiles and total column amounts are in excellent agreement, when similar constraints are applied, and that the resolution kernel matrices are also consistent. Owing to the limited altitude resolution of ground-based observations, the impact of the constraints on the solution is not negligible. It is shown that the results are also compatible for independently chosen constraints. Perspectives for refined constraints are discussed. It can be concluded that the error budget introduced by the radiative transfer code and the retrieval algorithm on total columns deduced from high-resolution ground-based solar FTIR spectra is below 1%.     

On the advantage over a random assignment

We initiate the study of a new measure of approximation. This measure compares the performance of an approximation algorithm to the random assignment algorithm. This is a useful measure for optimization problems where the random assignment algorithm is known to give essentially the best possible polynomial time approximation. In this paper, we focus on this measure for the optimization problems Max‐Lin‐2 in which we need to maximize the number of satisfied linear equations in a system of linear equations modulo 2, and Max‐k‐Lin‐2, a special case of the above problem in which each equation has at most k variables. The main techniques we use, in our approximation algorithms and inapproximability results for this measure, are from Fourier analysis and derandomization. © 2004 Wiley Periodicals, Inc. Random Struct. Alg., 2004     

Heuristic Rejection in Interval Global Optimization

Based on the investigation carried out in Ref. 1, this paper incorporates new studies about the properties of inclusion functions on subintervals while a branch-and-bound algorithm is solving global optimization problems. It is found that the relative place of the global minimum value within the inclusion function value of the objective function at the current interval indicates mostly whether the given interval is close to a minimizer point. This information is used in a heuristic interval rejection rule that can save a considerable amount of computation. Illustrative examples are discussed and an extended numerical study shows the advantages of the new approach.     

一种改进的数字散斑相关方法用于检测人的口型变化

提出了一种基于数字散斑相关测量技术的口型变化检测技术,该技术以白光数字散斑相关测量方法为基础,根据实际应用的需要,引入重心算法并进行了改进,可以实时地检测人说话时的口型变化。通过实验表明,提出的方法是一种实用的、快速、高精度的口型变化测试方法,可为今后的唇语识别技术奠定基础。     

New Branch-and-Cut Algorithm for Bilevel Linear Programming

Linear mixed 0–1 integer programming problems may be reformulated as equivalent continuous bilevel linear programming (BLP) problems. We exploit these equivalences to transpose the concept of mixed 0–1 Gomory cuts to BLP. The first phase of our new algorithm generates Gomory-like cuts. The second phase consists of a branch-and-bound procedure to ensure finite termination with a global optimal solution. Different features of the algorithm, in particular, the cut selection and branching criteria are studied in details. We propose also a set of algorithmic tests and procedures to improve the method. Finally, we illustrate the performance through numerical experiments. Our algorithm outperforms pure branch-and-bound when tested on a series of randomly generated problems. Work of the authors was partially supported by FCAR, MITACS and NSERC grants.     

How to assess and report the performance of a stochastic algorithm on a benchmark problem: mean or best result on a number of runs?

Some authors claim that reporting the best result obtained by a stochastic algorithm in a number of runs is more meaningful than reporting some central statistic. In this short note, we analyze and refute the main argument brought in favor of this statement.