Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules. - Johannes Klicpera; Shankari Giri; Johannes T. Margraf; Stephan Günnemann (CoRR, 2020)

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)

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., 2022)

Neural graph distance embedding for molecular geometry generation. - Johannes T. Margraf (J. Comput. Chem., 2024)

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)