Machine learning approaches for elastic localization linkages in high-contrast composite materials

  • Ruoqian Liu
  • Yuksel C. Yabansu
  • Ankit Agrawal
  • Surya R. Kalidindi
  • Alok N. Choudhary


There has been a growing recognition of the opportunities afforded by advanced data science and informatics approaches in addressing the computational demands of modeling and simulation of multiscale materials science phenomena. More specifically, the mining of microstructure–property relationships by various methods in machine learning and data mining opens exciting new opportunities that can potentially result in a fast and efficient material design. This work explores and presents multiple viable approaches for computationally efficient predictions of the microscale elastic strain fields in a three-dimensional (3-D) voxel-based microstructure volume element (MVE). Advanced concepts in machine learning and data mining, including feature extraction, feature ranking and selection, and regression modeling, are explored as data experiments. Improvements are demonstrated in a gradually escalated fashion achieved by (1) feature descriptors introduced to represent voxel neighborhood characteristics, (2) a reduced set of descriptors with top importance, and (3) an ensemble-based regression technique.


Materials informatics Data mining Elastic localization linkages Structure feature selection Structure feature ranking Ensemble-based regression 



All authors gratefully acknowledge primary funding support from AFOSR award FA9550-12-1-0458 for this work. RL, AA, and AC also acknowledge partial support from NIST award 70NANB14H012 and DARPA award N66001-15-C-4036.


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Copyright information

© Liu et al. 2015

Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (, which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

Authors and Affiliations

  • Ruoqian Liu
    • 1
  • Yuksel C. Yabansu
    • 2
  • Ankit Agrawal
    • 1
  • Surya R. Kalidindi
    • 2
    • 3
  • Alok N. Choudhary
    • 1
  1. 1.Department of Electrical Engineering and Computer ScienceNorthwestern UniversityEvanstonUSA
  2. 2.George W. Woodruff School of Mechanical EngineeringGeorgia Institute of TechnologyAtlantaUSA
  3. 3.College of Computing, Georgia Institute of TechnologyAtlantaUSA

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