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Systems and methods for predicting materials properties

United States Patent

November 6, 2007
View the Complete Patent at the US Patent & Trademark Office
Systems and methods for predicting features of materials of interest. Reference data are analyzed to deduce relationships between the input data sets and output data sets. Reference data includes measured values and/or computed values. The deduced relationships can be specified as equations, correspondences, and/or algorithmic processes that produce appropriate output data when suitable input data is used. In some instances, the output data set is a subset of the input data set, and computational results may be refined by optionally iterating the computational procedure. To deduce features of a new material of interest, a computed or measured input property of the material is provided to an equation, correspondence, or algorithmic procedure previously deduced, and an output is obtained. In some instances, the output is iteratively refined. In some instances, new features deduced for the material of interest are added to a database of input and output data for known materials.
Ceder; Gerbrand (Wellesley, MA), Fischer; Chris (Somerville, MA), Tibbetts; Kevin (Winchester, MA), Morgan; Dane (Madison, WI), Curtarolo; Stefano (Durham, NC)
Massachusetts institute of Technology (Cambridge, MA)
11/ 122,942
May 4, 2005
STATEMENT REGARDING FEDERALLY FUNDED RESEARCH OR DEVELOPMENT This invention was made with government support awarded by the Department of Energy under Grant Number DE-FG02-96ER45571. The government has certain rights in the invention.