Molecular relaxation by reverse diffusion with time step prediction. - Khaled Kahouli; Stefaan Simon Pierre Hessmann; Klaus-Robert Müller; Shinichi Nakajima; Stefan Gugler; Niklas W. A. Gebauer (Mach. Learn. Sci. Technol., 2024)

MoreRed: Molecular Relaxation by Reverse Diffusion with Time Step Prediction. - Khaled Kahouli; Stefaan Simon Pierre Hessmann; Klaus-Robert Müller; Shinichi Nakajima; Stefan Gugler; Niklas W. A. Gebauer (Zenodo, 2024)

Towards symbolic XAI - explanation through human understandable logical relationships between features. - Thomas Schnake; Farnoush Rezaei Jafari; Jonas Lederer; Ping Xiong 002; Shinichi Nakajima; Stefan Gugler; Grégoire Montavon; Klaus-Robert Müller (Inf. Fusion, 2025)

Enhancing Diffusion Models Efficiency by Disentangling Total-Variance and Signal-to-Noise Ratio. - Khaled Kahouli; Winfried Ripken; Stefan Gugler; Oliver T. Unke; Klaus-Robert Müller; Shinichi Nakajima (CoRR, 2025)

How simple can you go? An off-the-shelf transformer approach to molecular dynamics. - Max Eissler; Tim Korjakow; Stefan Ganscha; Oliver T. Unke; Klaus-Robert Müller; Stefan Gugler (CoRR, 2025)