LC-GAP: Localized Coulomb Descriptors for the Gaussian Approximation Potential. - James Barker; Johannes Bulin; Jan Hamaekers; Sonja Mathias (Scientific Computing and Algorithms in Industrial Simulations, 2017)

An Adaptive Multiscale Approach for Electronic Structure Methods. - Sambasiva Rao Chinnamsetty; Michael Griebel; Jan Hamaekers (Multiscale Model. Simul., 2018)

Similarity of particle systems using an invariant root mean square deviation measure. - Johannes Bulin; Jan Hamaekers (CoRR, 2021)

Parameterized Neural Networks for Finance. - Daniel Oeltz; Jan Hamaekers; Kay F. Pilz (CoRR, 2023)

On the Interplay of Subset Selection and Informed Graph Neural Networks. - Niklas Breustedt; Paolo Climaco; Jochen Garcke; Jan Hamaekers; Gitta Kutyniok; Dirk A. Lorenz; Rick Oerder; Chirag Varun Shukla (CoRR, 2023)

On Multilevel Energy-Based Fragmentation Methods. - James Barker; Michael Griebel; Jan Hamaekers (CoRR, 2024)

ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training. - Christian Hölzer; Rick Oerder; Stefan Grimme; Jan Hamaekers (J. Chem. Inf. Model., 2024)

Llamol: a dynamic multi-conditional generative transformer for de novo molecular design. - Niklas Dobberstein; Astrid Maass; Jan Hamaekers (J. Cheminformatics, 2024)

ConfRank+: Extending Conformer Ranking to Charged Molecules. - Rick Oerder; Christian Hölzer; Jan Hamaekers (J. Chem. Inf. Model., 2025)