1 code implementation • 16 Apr 2024 • Khaled Kahouli, Stefaan Simon Pierre Hessmann, Klaus-Robert Müller, Shinichi Nakajima, Stefan Gugler, Niklas Wolf Andreas Gebauer
As a remedy, we propose MoreRed, molecular relaxation by reverse diffusion, a conceptually novel and purely statistical approach where non-equilibrium structures are treated as noisy instances of their corresponding equilibrium states.