Less is more: Sampling chemical space with active learning-Reference-Cited by-同舟云学术

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Less is more: Sampling chemical space with active learning

Published:2018-06-28 Issue:24 Volume:148 Page:241733
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Smith Justin S.¹^ORCID,Nebgen Ben²,Lubbers Nicholas²^ORCID,Isayev Olexandr³^ORCID,Roitberg Adrian E.¹

Affiliation:

1. Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA

2. Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

3. UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA

Funder

Division of Physics

U.S. Department of Energy

Office of Naval Research

Division of Advanced Cyberinfrastructure

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/1.5023802

Reference65 articles.

1. Comparison of multiple Amber force fields and development of improved protein backbone parameters

2. CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

3. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

4. Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

5. Calculation of properties with the coupled-cluster method

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