Unbiasing Enhanced Sampling on a High-Dimensional Free Energy Surface with a Deep Generative Model-Reference-Cited by-同舟云学术

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Unbiasing Enhanced Sampling on a High-Dimensional Free Energy Surface with a Deep Generative Model

Published:2024-04-03 Issue:14 Volume:15 Page:3938-3945
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Liu Yikai¹,Ghosh Tushar K.²^ORCID,Lin Guang¹^ORCID,Chen Ming²^ORCID

Affiliation:

1. Department of Mechanical Engineering, Purdue University, West Lafayette, Indiana 47906, United States

2. Department of Chemistry, Purdue University, West Lafayette, Indiana 47906, United States

Funder

Division of Mathematical Sciences

Fusion Energy Sciences

Advanced Scientific Computing Research

Division of Earth Sciences

Office of Advanced Cyberinfrastructure

Division of Electrical, Communications and Cyber Systems

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c03515

Reference100 articles.

1. Anton 2: Raising the Bar for Performance and Programmability in a Special-Purpose Molecular Dynamics Supercomputer

2. Escaping free-energy minima

3. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

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