Johannes T. Margraf

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 4

Top Topics

Molecular Dynamics Simulations

Nodes Of A Graph

Message Passing

Top Venues

Mach. Learn. Sci. Technol.

J. Comput. Chem.

Publications

Johannes T. Margraf
Neural graph distance embedding for molecular geometry generation. J. Comput. Chem. 45 (21, August) (2024)
Sina Stocker, Johannes Gasteiger, Florian Becker, Stephan Günnemann, Johannes T. Margraf
How robust are modern graph neural network potentials in long and hot molecular dynamics simulations? Mach. Learn. Sci. Technol. 3 (4) (2022)
Carsten G. Staacke, Simon Wengert, Christian Kunkel, Gábor Csányi, Karsten Reuter, Johannes T. Margraf
Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Mach. Learn. Sci. Technol. 3 (1) (2022)
Johannes Klicpera, Shankari Giri, Johannes T. Margraf, Stephan Günnemann
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules. CoRR (2020)