State reduction in molecular simulations |
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| Affiliation: | 1. IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Milano, Italy;2. University of Niš, Niš, Serbia;3. Jackson State University, Jackson, MS, United States;1. Information and Control Institute, Hangzhou Dianzi University, Hangzhou 310018, PR China;2. Institute of Automation, Beijing University of Chemical Technology, Beijing 100029, PR China |
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| 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. |
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