In examples/transfer_learning the code to train and evaluate the method from the paper are presented.
The code to train the DFT related models is in the subfolder DFT_code.
The data inside transfer_learning/TL_Data, transfer_learning/DFT_code/Al_data, transfer_learning/DFT_code/Al_data/DFT_data must be downloaded from: https://doi.org/10.5281/zenodo.17415085
The paper is available from paper
If you build upon this idea, we thank you for citing us.
Bibtex:
@article{röcken2025enhancing,
title={Enhancing machine learning potentials through transfer learning across chemical elements},
author={Röcken, Sebastien and Zavadlav, Julija},
journal={Journal of Chemical Information and Modeling},
volume={65},
number={14},
pages={7406--7414},
year={2025},
publisher={ACS Publications}
}