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)

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)