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Demonstrating the Transferability and the Descriptive Power of Sketch-Map

Abstract:

Increasingly, it is recognized that new automated forms of analysis are required to understand the high-dimensional output obtained from atomistic simulations. Recently, we introduced a new dimensionality reduction algorithm, sketch-map, that was designed specifically to work with data from molecular dynamics trajectories. In what follows, we provide more details on how this algorithm works and on how to set its parameters. We also test it on two well-studied Lennard-Jones clusters and show t...

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Publication status:
Published

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Publisher copy:
10.1021/ct3010563

Authors


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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Tribello, GA More by this author
Parrinello, M More by this author
Journal:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume:
9
Issue:
3
Pages:
1521-1532
Publication date:
2013-03-05
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
URN:
uuid:5534c685-5f1a-407e-a553-5f428968edd2
Source identifiers:
394360
Local pid:
pubs:394360
Language:
English

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