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)

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