Search

Categories

Materials Chemistry

(2)

Physical Chemistry

(2)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(3)

Published Date

Last 3 years

(3)

Last 12 months

(2)

Last 6 months

(2)

Last 3 months

(2)

Keywords

Authors

Igor Poltavsky

3 results in Authors: Igor Poltavsky

Theoretical and Computational Chemistry

Modeling molecular ensembles with gradient-domain machine learning force fields

Alex M. Maldonado, Igor Poltavsky, Valentin Vassilev-Galindo, Alexandre Tkatchenko, John A. Keith

Version 2 posted 03 May 2023

569

Downloads

Physical Chemistry

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Molecular Dynamics in the TEA Challenge 2023

Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, Gregory Cordeiro Fonseca, Ilyes Batatia, Nicholas J. Browning, Stefan Chmiela, Mengnan Cui, J. Thorben Frank, Stefan Heinen, Bing Huang, Silvan Käser, Adil Kabylda, Danish Khan, Carolin Müller, Alastair J. A. Price, Kai Riedmiller, Kai Töpfer, Tsz Wai Ko, Markus Meuwly, Matthias Rupp, Gabor Csanyi, O. Anatole von Lilienfeld, Johannes T. Margraf, Klaus-Robert Müller, Alexandre Tkatchenko

Version 1 posted 27 September 2024

758

Downloads

Physical Chemistry

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Model Analysis in the TEA Challenge 2023

Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, Gregory Cordeiro Fonseca, Ilyes Batatia, Nicholas J. Browning, Stefan Chmiela, Mengnan Cui, J. Thorben Frank, Stefan Heinen, Bing Huang, Silvan Käser, Adil Kabylda, Danish Khan, Carolin Müller, Alastair J. A. Price, Kai Riedmiller, Kai Töpfer, Tsz Wai Ko, Markus Meuwly, Matthias Rupp, Gabor Csanyi, O. Anatole von Lilienfeld, Johannes T. Margraf, Klaus-Robert Müller, Alexandre Tkatchenko

Version 1 posted 27 September 2024

777

Downloads