State reduction in molecular simulations
نویسندگان
چکیده
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.
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عنوان ژورنال:
- Computers & Chemical Engineering
دوره 51 شماره
صفحات -
تاریخ انتشار 2013