Computers & Chemical Engineering, Vol.51, 102-110, 2013
State reduction in molecular simulations
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. (C) 2012 Elsevier Ltd. All rights reserved.
Keywords:Model reduction;Data mining;Principal Component Analysis;Local Feature Analysis;Diffusion Maps