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Johannes T. Margraf

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Journal Articles

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2024
[j3]
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Johannes T. Margraf:
Neural graph distance embedding for molecular geometry generation. J. Comput. Chem. 45(21, August): 1784-1790 (2024)
2022
[j2]
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  - journals/mlst/StaackeWKCRM22
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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): 15032 (2022)
[j1]
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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): 45010 (2022)

Informal and Other Publications

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2020
[i1]
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  - journals/corr/abs-2011-14115
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Johannes Klicpera, Shankari Giri, Johannes T. Margraf, Stephan Günnemann:
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules. CoRR abs/2011.14115 (2020)

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