Veröffentlichungen "Cui, Mengnan"

Artikel in einer Zeitschrift

Poltavsky, Igor ; Charkin-Gorbulin, Anton ; Puleva, Mirela ; Fonseca, Grégory ; Batatia, Ilyes ; Browning, Nicholas J. ; Chmiela, Stefan ; Cui, Mengnan ; Frank, J. Thorben ; Heinen, Stefan ; Huang, Bing ; Käser, Silvan ; Kabylda, Adil ; Khan, Danish ; Müller, Carolin ; Price, Alastair J. A. ; Riedmiller, Kai ; Töpfer, Kai ; Ko, Tsz Wai ; Meuwly, Markus ; Rupp, Matthias ; Csányi, Gábor ; von Lilienfeld, O. Anatole ; Margraf, Johannes T. ; Müller, Klaus-Robert ; Tkatchenko, Alexandre:
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023.
In: Chemical Science. Bd. 16 (2025) . - S. 3720-3737.
ISSN 2041-6539
DOI: https://doi.org/10.1039/D4SC06529H

Poltavsky, Igor ; Puleva, Mirela ; Charkin-Gorbulin, Anton ; Fonseca, Grégory ; Batatia, Ilyes ; Browning, Nicholas J. ; Chmiela, Stefan ; Cui, Mengnan ; Frank, J. Thorben ; Heinen, Stefan ; Huang, Bing ; Käser, Silvan ; Kabylda, Adil ; Khan, Danish ; Müller, Carolin ; Price, Alastair J. A. ; Riedmiller, Kai ; Töpfer, Kai ; Ko, Tsz Wai ; Meuwly, Markus ; Rupp, Matthias ; Csányi, Gábor ; von Lilienfeld, O. Anatole ; Margraf, Johannes T. ; Müller, Klaus-Robert ; Tkatchenko, Alexandre:
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023.
In: Chemical Science. Bd. 16 (2025) . - S. 3738-3754.
ISSN 2041-6539
DOI: https://doi.org/10.1039/D4SC06530A

Cui, Mengnan ; Reuter, Karsten ; Margraf, Johannes T.:
Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline.
In: Machine Learning: Science and Technology. Bd. 6 (2025) . - 015071.
ISSN 2632-2153
DOI: https://doi.org/10.1088/2632-2153/adc222

Cui, Mengnan ; Reuter, Karsten ; Margraf, Johannes T.:
Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table.
In: Journal of Chemical Theory and Computation. Bd. 20 (2024) Heft 12 . - S. 5276-5290.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.4c00228