Constraint Programming Approaches to the Discretizable Molecular Distance Geometry Problem
1908.00048

Authors

Moira MacNeil,Merve Bodur

Abstract

The Distance Geometry Problem (DGP) seeks to find positions for a set of points in geometric space when some distances between pairs of these points are known. The so-called discretization assumptions allow to discretize the search space of DGP instances.

In this paper, we study the Discretizable Molecular Distance Geometry Problem whose feasible solutions provide a discretization scheme for the DGP. We propose the first constraint programming formulations as well as a set of checks for proving infeasibility, domain reduction techniques, symmetry breaking constraints and valid inequalities.

Our computational results indicate that our formulations outperform the state-of-the-art integer programming formulations, both for feasible and infeasible instances.

Resources

Ray graphicRay graphicRay graphicRay graphic

Stay in the loop

Every AI paper that matters, free in your inbox daily.

Details

  • takara.ai
  • Custom AI and machine learning from the Frontier Research Team.
  • © 2026 takara.ai Ltd
  • Content is sourced from third-party publications.
Ray graphicRay graphicRay graphic