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Double variable neighbourhood search with smoothing for the molecular distance geometry problem |
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| Authors: | Leo Liberti Carlile Lavor Nelson Maculan Fabrizio Marinelli |
| Institution: | 1. école Polytechnique, LIX, Palaiseau, 91128, France 2. Department of Applied Mathematics (IMECC-UNICAMP), State University of Campinas, CP 6065, Campinas, SP, 13081-970, Brazil 3. COPPE – Systems Engineering, Federal University of Rio de Janeiro, P.O. Box 68511, Rio de Janeiro-RJ, 21941-972, Brazil |
| Abstract: | We discuss the geometrical interpretation of a well-known smoothing operator applied to the Molecular Distance Geometry Problem (MDGP), and we then describe a heuristic approach based on Variable Neighbourhood Search on the smoothed and original problem. This algorithm often manages to find solutions having higher accuracy than other methods. This is important as small differences in the objective function value may point to completely different 3D molecular structures. |
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