Search Results for author: Niklas Wolf Andreas Gebauer

Found 1 papers, 1 papers with code

Molecular relaxation by reverse diffusion with time step prediction

1 code implementation16 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.

Denoising

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