Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
Home » Research » Publications

Just another WordPress site - Ruhr-Universität Bochum

Statistical approach for automated weighting of datasets: application to heat capacity data

S. Zomorodpoosh, B. Bocklund, A. Obaied, R. Otis, Z. Liu, I. Roslyakova

CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 71, 101994, (2020)

DOI: https://doi.org/10.1016/j.calphad.2020.101994

Download: BibTEX

An essential step in CALPHAD is assigning relative weights to different datasets, but there is no consensus as to the best approach regarding this issue. Currently, such an assignment of weights for experimental or first-principles data is performed manually based on the knowledge and experience of the modeler. Since the existing manual treatment is subjective and time consuming, manipulation of such data is rapidly advancing toward automated procedures through statistical and data mining tools. In the present study, we propose an automated approach to determine the weight of datasets based on the K-Fold Cross-Validation method, modified under the conditions that each fold is selected non-randomly and contains an unequal number of observations. This approach can be considered for researchers as a support tool to evaluate the reliability of each dataset involved in the CALPHAD modeling and quantify the impact of weighting by statistical analysis of the corresponding model. We demonstrate the efficacy of this method through the evaluation of heat capacity data of fcc nickel, hcp magnesium, and bcc iron.

back
{"type":"article", "name":"s.zomorodpoosh202012", "author":"S. Zomorodpoosh and B. Bocklund and A. Obaied and R. Otis and Z. Liu and I. Roslyakova", "title":"Statistical approach for automated weighting of datasets: application to heat capacity data", "journal":"CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry", "volume":"71", "OPTnumber":"", "OPTmonth":"12", "year":"2020", "OPTpages":"101994", "OPTnote":"", "OPTkey":"weighting; K-fold cross-validation; heat capacity; CALPHAD", "DOI":"https://doi.org/10.1016/j.calphad.2020.101994"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N