State reduction in molecular simulations

Yuzhen Xue, Peter J. Ludovice, Martha A. Grover, Lilia V. Nedialkova, Carmeline J. Dsilva, Ioannis G. Kevrekidis

Research output: Contribution to journalArticle

9 Scopus citations

Abstract

Model reduction is an important systems task with a long history in traditional chemical engineering modeling. We discuss its interplay with modern data-mining tools (such as Local Feature Analysis and Diffusion Maps) through illustrative examples, and comment on important open issues regarding applications to large systems arising in molecular/atomistic simulations.

Original languageEnglish (US)
Pages (from-to)102-110
Number of pages9
JournalComputers and Chemical Engineering
Volume51
DOIs
StatePublished - Apr 5 2013

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Computer Science Applications

Keywords

  • Data mining
  • Diffusion Maps
  • Local Feature Analysis
  • Model reduction
  • Principal Component Analysis

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  • Cite this

    Xue, Y., Ludovice, P. J., Grover, M. A., Nedialkova, L. V., Dsilva, C. J., & Kevrekidis, I. G. (2013). State reduction in molecular simulations. Computers and Chemical Engineering, 51, 102-110. https://doi.org/10.1016/j.compchemeng.2012.06.029