Collective variable discovery and enhanced sampling using autoencoders: Innovations in network architecture and error function design-Reference-Cited by-同舟云学术

Collective variable discovery and enhanced sampling using autoencoders: Innovations in network architecture and error function design

Published:2018-08-21 Issue:7 Volume:149 Page:072312
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Chen Wei¹,Tan Aik Rui²^ORCID,Ferguson Andrew L.¹²³^ORCID

Affiliation:

1. Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801, USA

2. Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, 1304 West Green Street, Urbana, Illinois 61801, USA

3. Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA

Funder

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.5023804

Reference100 articles.

1. Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables

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3. Molecular dynamics simulations in biology

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5. Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration

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