Stefaan S. P. Hessmann

Berlin Institute for the Foundations of Learning and Data

Materials Science · Physical Sciences

4h-index271citations6works4.32yr avg
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Research Topics

Machine Learning in Materials Science(5), Mass Spectrometry Techniques and Applications(2), Crystallization and Solubility Studies(2), X-ray Diffraction in Crystallography(2), Computational Drug Discovery Methods(1)

Publications6 total

Accelerating crystal structure search through active learning with neural networks for rapid relaxations
npj Computational Materials·2025· 8 citedOpen Access
Accelerating crystal structure search through active learning with neural networks for rapid relaxations
arXiv (Cornell University)·2024Open Access
Molecular relaxation by reverse diffusion with time step prediction
Machine Learning Science and Technology·2024· 5 citedOpen Access
SchNetPack 2.0: A neural network toolbox for atomistic machine learning
The Journal of Chemical Physics·2023· 75 cited
SchNetPack 2.0: A neural network toolbox for atomistic machine learning
arXiv (Cornell University)·2022· 1 citedOpen Access
Inverse design of 3d molecular structures with conditional generative neural networks
Nature Communications·2022· 182 citedOpen Access

Frequent Co-authors

Niklas W. A. Gebauer(6), Michael Gastegger(5), Kristof T. Schütt(5), Klaus‐Robert Müller(2), Jonas Lederer(2), Tamio Oguchi(2), Tomoki Yamashita(2), Khaled Kahouli(1), Shinichi Nakajima(1), Stefan Gugler(1)