Graph neural networks for materials science and chemistry. - Patrick Reiser; Marlen Neubert; André Eberhard; Luca Torresi; Chen Zhou; Chen Shao; Houssam Metni; Clint van Hoesel; Henrik Schopmans; Timo Sommer; Pascal Friederich (CoRR, 2022)

Neural networks trained on synthetically generated crystals can extract structural information from ICSD powder X-ray diffractograms. - Henrik Schopmans; Patrick Reiser; Pascal Friederich (CoRR, 2023)

Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations. - Henrik Schopmans; Pascal Friederich (ICML, 2024)

Temperature-Annealed Boltzmann Generators. - Henrik Schopmans; Pascal Friederich (CoRR, 2025)

Symmetry-Aware Bayesian Flow Networks for Crystal Generation. - Laura Ruple; Luca Torresi; Henrik Schopmans; Pascal Friederich (CoRR, 2025)

opXRD: Open Experimental Powder X-ray Diffraction Database. - Daniel Hollarek; Henrik Schopmans; Jona Östreicher; Jonas Teufel; Bin Cao; Adie Alwen; Simon Schweidler; Mriganka Singh; Tim Kodalle; Hanlin Hu; Gregoire Heymans; Maged Abdelsamie; et al. (CoRR, 2025)