The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
Oct. 30, 2012
Filed:
Jan. 31, 2008
Kumara Sastry, Hillsboro, OR (US);
Duane D. Johnson, Champaign, IL (US);
Alexis L. Thompson, Champaign, IL (US);
Todd J. Martinez, Champaign, IL (US);
David E. Goldberg, Champaign, IL (US);
Kumara Sastry, Hillsboro, OR (US);
Duane D. Johnson, Champaign, IL (US);
Alexis L. Thompson, Champaign, IL (US);
Todd J. Martinez, Champaign, IL (US);
David E. Goldberg, Champaign, IL (US);
The Board of Trustees of the University of Illinois, Urbana, IL (US);
Abstract
Embodiments of the present invention provide, among other things, methods, apparatus, and systems for tuning a semiempirical process for predicting energy for different molecular configurations. In an example method, an energy value and an energy gradient are determined for each of a plurality of molecular configurations using an accurate method. A functional form of the semiempirical process is optimized using the determined energy values and energy gradients via multiobjective optimization. The functional form relates one or more parameters to energy values and energy gradients.