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 journalArticlepeer-review

11 Scopus citations


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
StatePublished - Apr 5 2013

All Science Journal Classification (ASJC) codes

  • General Chemical Engineering
  • Computer Science Applications


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


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