Johannes T. Margraf

According to our database, Johannes T. Margraf authored at least 5 papers between 2020 and 2025.

Collaborative distances:

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

2025

Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline.

Mengnan Cui, Karsten Reuter, Johannes T. Margraf

Mach. Learn. Sci. Technol., 2025

2024

Neural graph distance embedding for molecular geometry generation.

Johannes T. Margraf

J. Comput. Chem., 2024

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