Mathematical modeling and efficient optimization methods for the distance-dependent rearrangement clustering problem

  • Authors:

  • Scott R. Mcallister;Peter A. Dimaggio, Jr.;Christodoulos A. Floudas

  • Affiliations:

  • Department of Chemical Engineering, Princeton University, Princeton, USA 08544-5263;Department of Chemical Engineering, Princeton University, Princeton, USA 08544-5263;Department of Chemical Engineering, Princeton University, Princeton, USA 08544-5263

  • Venue:
  • Journal of Global Optimization
  • Year:
  • 2009

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Abstract

In this article we present a computational study for solving the distance-dependent rearrangement clustering problem using mixed-integer linear programming (MILP). To address sparse data sets, we present an objective function for evaluating the pair-wise interactions between two elements as a function of the distance between them in the final ordering. The physical permutations of the rows and columns of the data matrix can be modeled using mixed-integer linear programming and we present three models based on (1) the relative ordering of elements, (2) the assignment of elements to a final position, and (3) the assignment of a distance between a pair of elements. These models can be augmented with the use of cutting planes and heuristic methods to increase computational efficiency. The performance of the models is compared for three distinct re-ordering problems corresponding to glass transition temperature data for polymers and two drug inhibition data matrices. The results of the comparative study suggest that the assignment model is the most effective for identifying the optimal re-ordering of rows and columns of sparse data matrices.