Publications

Stefan Gugler, Max Eissler, Khaled Kahouli, Klaus-Robert Müller (2026). ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning. arXiv preprint arXiv:2606.30778.

Max Eissler, Tim Korjakow, Stefan Ganscha, Oliver T. Unke, Klaus-Robert Müller, Stefan Gugler (2026). How simple can you go? An off-the-shelf transformer approach to molecular dynamics. The Journal of Chemical Physics.

Morris Trestman, Stefan Gugler, Felix A. Faber, O. Anatole Von Lilienfeld (2026). Gradient-guided furthest point sampling for robust training set selection. Machine Learning: Science and Technology.

Stefaan S. P. Hessmann, Khaled Kahouli, Stefan Gugler, Michael Plainer, Frank Noé, Klaus-Robert Müller, Niklas W. A. Gebauer (2026). Generative pseudo-force fields for molecular generation. arXiv preprint arXiv:2605.19050.

Stefan Gugler, Yiyang Cui, Pavlo O. Dral (2026). Architecture of Chinese chemical element names. ChemTexts.

Thomas Schnake, Farnoush Rezaei Jafari, Jonas Lederer, Ping Xiong, Shinichi Nakajima, Stefan Gugler, Grégoire Montavon, Klaus-Robert Müller (2025). Towards Symbolic XAI -- Explanation Through Human Understandable Logical Relationships between Features. Information Fusion, 118, 102923.

Stefan Gugler (2025). Physical-chemistry-inspired AI for catalyst design. Bunsen-Magazin.

Stefan Gugler, Markus Reiher (2025). Molecular similarity in machine learning of energies in chemical reaction networks. arXiv preprint arXiv:2504.18742.

Khaled Kahouli, Winfried Ripken, Stefan Gugler, Oliver T. Unke, Klaus-Robert Müller, Shinichi Nakajima (2025). Enhancing diffusion models efficiency by disentangling total-variance and signal-to-noise ratio. arXiv preprint arXiv:2502.08598.

Khaled Kahouli, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Shinichi Nakajima, Stefan Gugler, Niklas Wolf Andreas Gebauer (2024). Molecular relaxation by reverse diffusion with time step prediction. Machine Learning: Science and Technology, 5, 035038.