Global Optimization: For Some Problems, There's HOPE Daniel M. Dunlavy Sandia National Laboratories, Albuquerque, NM, USA Dianne P. O’Leary Dept. of Computer Science and UMIACS University of Maryland, College Park, MD, USA Copper Mountain Conference on Iterative Methods April 3, 2006 SAND2006-2001C Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000.
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Global Optimization: For Some Problems, There's HOPE Daniel M. Dunlavy Sandia National Laboratories, Albuquerque, NM, USA Dianne P. O’Leary Dept. of Computer.
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Global Optimization: For Some Problems, There's HOPE
Daniel M. DunlavySandia National Laboratories, Albuquerque, NM, USA
Dianne P. O’LearyDept. of Computer Science and UMIACS
University of Maryland, College Park, MD, USA
Copper Mountain Conference on Iterative MethodsApril 3, 2006
SAND2006-2001CSandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company,
for the United States Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000.
Backbone Model: ResultsSuccess of HOPE and SA with ensembles of size 16 for each template-target pair. The size of each circle represents the percentage of successful predictions over the 10 runs.
•New homotopy optimization methods– HOM: sequence of minimizers vs. path tracing– HOPE: perturbations and ensembles– Convergence (cast as existing methods)
•Numerical Experiments– HOM/HOPE outperform several standard methods– Standard test functions
• Standard homotopy functions used
– Protein structure prediction• Problem-specific homotopy functions• Take advantage of sequence-related protein properties
Future Directions
•Protein structure prediction– More realistic energy functions (AMBER, CHARMM)
– Protein Data Bank (templates)
– Different size chains for template/target
•HOPE for large-scale problems– Inherently parallelizable
– Communication: initializing ensembles at each step
•HOPE for other optimization problems– Constrained problems