Berlin Institute for the Foundations of Learning and Data (BIFOLD) Technische Universität Berlin Marchstraße 23, 10587 Berlin, Germany
Authors
Stefan Gugler, Max Eissler, Khaled Kahouli, Klaus-Robert MĂĽller
How to Cite
ReactionAtlas:
S. Gugler, M. Eissler, K. Kahouli, K.-R. Müller, “ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning,” arXiv:2606.30778 (2026). arxiv.org/abs/2606.30778
Machine-learned force field (MD-ET):
M. Eissler, T. Korjakow, S. Ganscha, O. T. Unke, K.-R. Müller, S. Gugler, “How simple can you go? An off-the-shelf transformer approach to molecular dynamics,” J. Chem. Phys.164, 094308 (7 March 2026). doi:10.1063/5.0295035