Case Study:

Drug Design and Development Inc
Integer Programming Formulations

MATP4700/ DSES4770 Math Models of Operations Research

Fall 2010

Students may work in groups of up to three people. You may consult only your textbooks, your notes, online information about AMPL, and me.

Due: Friday, December 10. (20 points)
In DDD’s original model, they chose b and w to

               m∑          ∑                    ∑m
minimizew,b  C    |wj| +     max {0, |yi - b -     wjxij| - ϵ}
               j=1        i∈I                  j=1 (1)

for the m = 5 factors and the set of I = {1,, 40} compounds. In this part of the project, we look at alternative objectives.

If you prefer to use them, my model and run file are available on the course website. For each question in this part of the project, take C = 1, ϵ = 0.05, and use all 40 samples to find w and b.

Along with the solutions to the questions, hand in your new model files, highlighting the changes you made.

  1. Points outside the tube: DDD wants to minimize the number of points outside the tube, so they use the objective:
                   ∑m          ∑
minimizew,b  C     |wj | +     κi
               j=1         i∈I  (2)

    where

         {                    ∑
        1    if |yi - b -   mj=1 wjxij| > ϵ
κi =    0    otherwise  (3)

    for each i ∈ I. Model this problem as an integer program and solve it. (You can assume |yi - b - j=1mw jxij| ≤ 1 for each i ∈ I.)

  2. Components of w:
    One aim of the term C j=1m|w j| in the objective (1) is to try to sparsify w, that is, to encourage more zero components in w. As an alternative, DDD wants to explicitly limit the number of nonzero components of w to be no larger than 3, and use the objective function
                                        m
              ∑                    ∑
minimizew,b      max {0, |yi - b -    wjxij| - ϵ}.
              i∈I                   j=1  (4)

    Model this problem as an integer program and solve it. (You can assume |wj| ≤ 5 for j = 1,, 5.)

  3. Both aspects:
    DDD wants to combine both modeling aspects above, so they want to use the objective
                  ∑
minimizew,b      κi
              i∈I  (5)

    with κ defined in (3), and they want to impose the constraint that no more than 3 components of w be nonzero. Model this problem as an integer program and solve it. (You can assume |yi - b - j=1mw jxij| ≤ 1 for each i ∈ I and |wj| ≤ 5 for j = 1,, 5.)

AMPL hints: