Recent Publications

A full publication list can be found on Google Scholar. Some selected recent publications are listed below:

1.
S Wengert, G Csányi, K Reuter, JT Margraf
Data-Efficient Machine Learning for Molecular Crystal Structure Prediction
Chemical Science, 2021
2.
JT Margraf, K Reuter
Pure non-local machine-learned density functional theory for electron correlation
Nature Communications, 2021
3.
S Stocker, G Csányi, K Reuter, JT Margraf
Machine learning in chemical reaction space
Nature Communications, 2020
4.
H Jung, S Stocker, C Kunkel, H Oberhofer, B Han, K Reuter, JT Margraf
Size-Extensive Molecular Machine Learning with Global Representations
ChemSystemsChem, 2020
5.
JT Margraf, K Reuter
Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis
ACS Omega, 2019
6.
JT Margraf, K Reuter
Making the Coupled Cluster Correlation Energy Machine-Learnable
The Journal of Physical Chemistry A, 2018
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