Johannes T. Margraf

According to our database, Johannes T. Margraf authored at least 3 papers between 2020 and 2022.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2022

How robust are modern graph neural network potentials in long and hot molecular dynamics simulations?

Sina Stocker, Johannes Gasteiger, Florian Becker, Stephan Günnemann, Johannes T. Margraf

Mach. Learn. Sci. Technol., December, 2022

Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model.

Carsten G. Staacke, Simon Wengert, Christian Kunkel, Gábor Csányi, Karsten Reuter, Johannes T. Margraf

Mach. Learn. Sci. Technol., 2022

2020

Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules.

Johannes Klicpera, Shankari Giri, Johannes T. Margraf, Stephan Günnemann

CoRR, 2020