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Title: Systems and methods for predicting materials properties

Abstract

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.

Inventors:
 [1];  [2];  [3];  [4];  [5]
  1. Wellesley, MA
  2. Somerville, MA
  3. Winchester, MA
  4. Madison, WI
  5. Durham, NC
Issue Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
919403
Patent Number(s):
7292958
Application Number:
11/122,942
Assignee:
Massachusetts institute of Technology (Cambridge, MA)
Patent Classifications (CPCs):
G - PHYSICS G16 - INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS G16C - COMPUTATIONAL CHEMISTRY
DOE Contract Number:  
FG02-96ER45571
Resource Type:
Patent
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ceder, Gerbrand, Fischer, Chris, Tibbetts, Kevin, Morgan, Dane, and Curtarolo, Stefano. Systems and methods for predicting materials properties. United States: N. p., 2007. Web.
Ceder, Gerbrand, Fischer, Chris, Tibbetts, Kevin, Morgan, Dane, & Curtarolo, Stefano. Systems and methods for predicting materials properties. United States.
Ceder, Gerbrand, Fischer, Chris, Tibbetts, Kevin, Morgan, Dane, and Curtarolo, Stefano. Tue . "Systems and methods for predicting materials properties". United States. https://www.osti.gov/servlets/purl/919403.
@article{osti_919403,
title = {Systems and methods for predicting materials properties},
author = {Ceder, Gerbrand and Fischer, Chris and Tibbetts, Kevin and Morgan, Dane and Curtarolo, Stefano},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2007},
month = {11}
}

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