Abstract
When dealing with extremely hard global optimization problems, i.e. problems with a large number of variables and a huge number of local optima, heuristic procedures are the only possible choice. In this situation, lacking any possibility of guaranteeing global optimality for most problem instances, it is quite difficult to establish rules for discriminating among different algorithms. We think that in order to judge the quality of new global optimization methods, different criteria might be adopted like, e.g.:
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1.
efficiency – measured in terms of the computational effort necessary to obtain the putative global optimum
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robustness – measured in terms of “percentage of successes”, i.e. of the number of times the algorithm, re-started with different seeds or starting points, is able to end up at the putative global optimum
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3.
discovery capability – measured in terms of the possibility that an algorithm discovers, for the first time, a putative optimum for a given problem which is better than the best known up to now.
Of course the third criterion cannot be considered as a compulsory one, as it might be the case that, for a given problem, the best known putative global optimum is indeed the global one, so that no algorithm will ever be able to discover a better one. In this paper we present a computational framework based on a population-based stochastic method in which different candidate solutions for a single problem are maintained in a population which evolves in such a way as to guarantee a sufficient diversity among solutions. This diversity enforcement is obtained through the definition of a dissimilarity measure whose definition is dependent on the specific problem class. We show in the paper that, for some well known and particularly hard test classes, the proposed method satisfies the above criteria, in that it is both much more efficient and robust when compared with other published approaches. Moreover, for the very hard problem of determining the minimum energy conformation of a cluster of particles which interact through short-range Morse potential, our approach was able to discover four new putative optima.
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References
Addis B., Locatelli M., Schoen F. (2005). Local optima smoothing for global optimization. Optim. Methods Software 20:417–437
Addis, B., Leyffer, S.: A trust-region algorithm for global optimization. Comput. Optim. Appl. (to appear) (2006)
The Cambridge Cluster Database: http://www-wales.ch.cam.ac.uk/CCD.html
Deaven D.M., Tit N., Morris J.R., Ho K.M. (1996). Structural optimization of Lennard-Jones clusters by a genetic algorithm. Chem. Phys. Lett. 256:195–200
Doye J.P.K., Leary R.H., Locatelli M., Schoen F. (2004). The global optimization of Morse clusters by potential transformations. INFORMS J. Comput. 16:371–379
Grosso, A., Locatelli, M., Schoen, F.: An experimental analysis of a population based approach for global optimization. Comput. Optim. Appl. (to appear) (2006)
Hartke B. (1999). Global cluster geometry optimization by a phenotype algorithm with niches: location of elusive minima, and low-order scaling with cluster size. J. Comput. Chem. 20:1752
Leary R.H., Doye J.P.K. (1999). Tethrahedral global minimum for the 98-atom Lennard-Jones cluster. Phys. Rev. E. 60:R6320–R6322
Leary R.H. (2000). Global optimization on funneling landscapes. J. Global Optim. 18:367–383
Lee J., Scheraga H.A., Rackovsky S. (1997). New optimization method for conformational energy calculations on polypeptides: conformational space annealing. J Comput. Chem. 18(9):1222–1232
Lee J., Scheraga H.A. (1999). Conformational space annealing by parallel computations: Extensive conformational search of Met-enkephalin and of the 20-residue membrane-bound portion of melittin. Int. J. Quantum Chem. 75:255–265
Lee, J., Lee, I.H., Lee, J.: Unbiased global optimization of Lennard-Jones clusters for N ≤ 201 using the conformational space annealing method. Phys. Rev. Lett. 91(8), 080201/1–4 (2003)
Liu D., Nocedal J. (1989). On the limited memory BFGS method for large scale optimization. Math. Program. B 45:503–528
Locatelli M., Schoen F. (2003). Efficient algorithms for large scale global optimization: Lennard-Jones clusters. Comput. Optim. Appl. 26:173–190
Locatelli M. (2005). On the multilevel structure of global optimization problems. Comput. Optim. Appl. 30:5–22
Lavor C., Maculan N. (2004). A function to test methods applied to global optimization of potential energy of molecules. Numer. Algorithms 35:287–300
Pullan W. (2005). A unbiased population-based search for the geometry optimization of LJ clusters 2 ≤ N ≤ 372. J. Comput. Chem. 26:899–906
Roberts C., Johnston R.L., Wilson N.T. (2000). A genetic algorithm for the structural optimization of Morse clusters. Theor Chem Accounts 104:123–130
Schwefel H.P. (1981). Numerical Optimization of Computer Models. Wiley, Chichester
Törn, A., Zilinskas A. Global Optimization, Lecture Notes in Computer Sciences. Springer Berlin Heidelberg New York (1989).
Wales D.J. (2003). Energy Landscapes with Applications to Clusters, Biomolecules and Glasses. Cambridge University Press, Cambridge
Wales D.J., Doye J.P.K. (1997). Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms. J. Phys. Chem. A 101:5111–5116
Wales D.J., Scheraga H.A. (1999). Global optimization of clusters, crystals and biomolecules. Science 285:1368–1372
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Grosso, A., Locatelli, M. & Schoen, F. A Population-based Approach for Hard Global Optimization Problems based on Dissimilarity Measures. Math. Program. 110, 373–404 (2007). https://doi.org/10.1007/s10107-006-0006-3
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DOI: https://doi.org/10.1007/s10107-006-0006-3