Parallel Multistream Training of High-Dimensional Neural Network Potentials

Andreas Singraber; Tobias Morawietz; Joerg Behler; Christoph Dellago

doi:10.1021/acs.jctc.8b01092

Parallel Multistream Training of High-Dimensional Neural Network Potentials

Andreas Singraber (Korresp. Autor*in), Tobias Morawietz, Joerg Behler, Christoph Dellago

Computergestützte Physik und Physik der Weichen Materie

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

Originalsprache	Englisch
Seiten (von - bis)	3075-3092
Seitenumfang	18
Fachzeitschrift	Journal of Chemical Theory and Computation
Jahrgang	15
Ausgabenummer	5
DOIs	https://doi.org/10.1021/acs.jctc.8b01092
Publikationsstatus	Veröffentlicht - Mai 2019

ÖFOS 2012

104017 Physikalische Chemie
103019 Mathematische Physik
102009 Computersimulation

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10.1021/acs.jctc.8b01092

Andere Dateien und Links

Verknüpfung zur Publikation in Scopus

ViCoM II: Vienna Computational Materials Laboratory
Süss, D., Kresse, G., Held, K., Verstraete, F., Burgdorfer, J., Mauser, N., Blaha, P., Mohn, P., Podloucky, R., Dellago, C. & Resch, A.
1/06/10 → 30/06/19
Projekt: Forschungsförderung

Zitationsweisen

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title = "Parallel Multistream Training of High-Dimensional Neural Network Potentials",

keywords = "BILBAO CRYSTALLOGRAPHIC SERVER, INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, KALMAN FILTER, LOW-CHALCOCITE, ALGORITHM, REPRESENTATIONS, IMPLEMENTATION, APPROXIMATION, SIMULATIONS",

author = "Andreas Singraber and Tobias Morawietz and Joerg Behler and Christoph Dellago",

note = "Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

year = "2019",

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doi = "10.1021/acs.jctc.8b01092",

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AU - Singraber, Andreas

AU - Morawietz, Tobias

AU - Behler, Joerg

AU - Dellago, Christoph

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KW - TOTAL-ENERGY CALCULATIONS

KW - KALMAN FILTER

KW - LOW-CHALCOCITE

KW - ALGORITHM

KW - REPRESENTATIONS

KW - IMPLEMENTATION

KW - APPROXIMATION

KW - SIMULATIONS

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U2 - 10.1021/acs.jctc.8b01092

DO - 10.1021/acs.jctc.8b01092

M3 - Article

SN - 1549-9618

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JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

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Parallel Multistream Training of High-Dimensional Neural Network Potentials

ÖFOS 2012

Zugriff auf Dokument

Andere Dateien und Links

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Projekte

ViCoM II: Vienna Computational Materials Laboratory

Zitationsweisen