State reduction in molecular simulations

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

doi:10.1016/j.compchemeng.2012.06.029

State reduction in molecular simulations

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

Chemical & Biological Engineering

Research output: Contribution to journal › Article › peer-review

11 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 language	English (US)
Pages (from-to)	102-110
Number of pages	9
Journal	Computers and Chemical Engineering
Volume	51
DOIs	https://doi.org/10.1016/j.compchemeng.2012.06.029
State	Published - Apr 5 2013

All Science Journal Classification (ASJC) codes

General Chemical Engineering
Computer Science Applications

Keywords

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

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10.1016/j.compchemeng.2012.06.029

Cite this

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title = "State reduction in molecular simulations",

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.",

keywords = "Data mining, Diffusion Maps, Local Feature Analysis, Model reduction, Principal Component Analysis",

author = "Yuzhen Xue and Ludovice, {Peter J.} and Grover, {Martha A.} and Nedialkova, {Lilia V.} and Dsilva, {Carmeline J.} and Kevrekidis, {Ioannis G.}",

note = "Funding Information: The work by Y.X., P.J.L., and M.A.G. was supported by ACS-PRF Grant # 48919-ND9 . The work of L.V.N. and I.G.K. was partially supported by the US Department of Energy grant DE-SC0002097 . L.V.N. also acknowledges support from the Princeton University Program in Plasma Science and Technology under US Department of Energy contract No. DE-AC02-76-CHO-3073. C.J.D. was supported by US Department of Energy grant DE-FG02-97ER25308 .",

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doi = "10.1016/j.compchemeng.2012.06.029",

language = "English (US)",

volume = "51",

pages = "102--110",

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T1 - State reduction in molecular simulations

AU - Xue, Yuzhen

AU - Ludovice, Peter J.

AU - Grover, Martha A.

AU - Nedialkova, Lilia V.

AU - Dsilva, Carmeline J.

AU - Kevrekidis, Ioannis G.

N1 - Funding Information: The work by Y.X., P.J.L., and M.A.G. was supported by ACS-PRF Grant # 48919-ND9 . The work of L.V.N. and I.G.K. was partially supported by the US Department of Energy grant DE-SC0002097 . L.V.N. also acknowledges support from the Princeton University Program in Plasma Science and Technology under US Department of Energy contract No. DE-AC02-76-CHO-3073. C.J.D. was supported by US Department of Energy grant DE-FG02-97ER25308 .

PY - 2013/4/5

Y1 - 2013/4/5

N2 - 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.

AB - 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.

KW - Data mining

KW - Diffusion Maps

KW - Local Feature Analysis

KW - Model reduction

KW - Principal Component Analysis

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DO - 10.1016/j.compchemeng.2012.06.029

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VL - 51

SP - 102

EP - 110

JO - Computers and Chemical Engineering

JF - Computers and Chemical Engineering

ER -

State reduction in molecular simulations

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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