Zeitschrift: Machine Learning: Science and Technology

2022

Stocker, Sina ; Gasteiger, Johannes ; Becker, Florian ; Günnemann, Stephan ; Margraf, Johannes T.:
How Robust are Modern Graph Neural Network Potentials in Long and Hot Molecular Dynamics Simulations?
In: Machine Learning: Science and Technology. Bd. 3 (2022) Heft 4 . - 045010.
ISSN 2632-2153
DOI: https://doi.org/10.1088/2632-2153/ac9955

Staacke, Carsten G. ; Wengert, Simon ; Kunkel, Christian ; Csányi, Gábor ; Reuter, Karsten ; Margraf, Johannes T.:
Kernel Charge Equilibration: Efficient and Accurate Prediction of Molecular Dipole Moments with a Machine-Learning Enhanced Electron Density Model.
In: Machine Learning: Science and Technology. Bd. 3 (2022) Heft 1 . - 015032.
ISSN 2632-2153
DOI: https://doi.org/10.1088/2632-2153/ac568d