Publication: Efficient Derivative Computations in Neutron Scattering via Interface Contraction
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Efficient Derivative Computations in Neutron Scattering via Interface Contraction

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Area
Chemistry

Author(s)
H. Martin Bücker , A. Rasch

Published in
Proceedings of the 17th ACM Symposium on Applied Computing, Madrid, Spain, March 10--14, 2002

Year
2002

Publisher
ACM Press

Abstract
For the solution of a minimization problem, a neutron scattering simulation needs accurate and efficient derivatives of an objective function in the form of a Fortran 77 program with about 3,500 lines of code. We use the ADIFOR system implementing the technology of automatic differentiation to transform the given computer code into another program capable of evaluating the objective function and its derivatives. Compared to numerical differentiation, the derivatives obtained from applying automatic differentiation in this black-box fashion are free from truncation error and, in this application, their computation requires less time. To increase the efficiency of automatic differentiation further, a technique called interface contraction is used. The idea of interface contraction is to exploit the local structure of a given code by temporarily reducing the number of derivatives propagated through the code. By reporting performance results, we show the significance of interface contraction in the neutron scattering application. We also demonstrate the simplicity of the approach and argue that interface contraction should be incorporated into future automatic differentiation tools.

AD Theory and Techniques
Interface Contraction

Related Applications
- Parameter Fitting in Neutron Scattering

BibTeX
@INPROCEEDINGS{
         Bucker2002EDC,
       title = "Efficient Derivative Computations in Neutron Scattering via Interface Contraction",
       booktitle = "Proceedings of the 17th ACM Symposium on Applied Computing, Madrid, Spain,
         March~10--14, 2002",
       publisher = "ACM Press",
       pages = "184--188",
       doi = "http://doi.acm.org/10.1145/508791.508830",
       address = "New York",
       abstract = "For the solution of a minimization problem, a neutron scattering simulation needs
         accurate and efficient derivatives of an objective function in the form of a Fortran~77 program with
         about 3,500 lines of code. We use the Adifor system implementing the technology of automatic
         differentiation to transform the given computer code into another program capable of evaluating the
         objective function and its derivatives. Compared to numerical differentiation, the derivatives
         obtained from applying automatic differentiation in this black-box fashion are free from truncation
         error and, in this application, their computation requires less time. To increase the efficiency of
         automatic differentiation further, a technique called interface contraction is used. The idea of
         interface contraction is to exploit the local structure of a given code by temporarily reducing the
         number of derivatives propagated through the code. By reporting performance results, we show the
         significance of interface contraction in the neutron scattering application. We also demonstrate the
         simplicity of the approach and argue that interface contraction should be incorporated into future
         automatic differentiation tools.",
       ad_area = "Chemistry",
       ad_theotech = "Interface Contraction",
       year = "2002",
       author = "H. Martin B{\"u}cker and A. Rasch"
}


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