Browsing by Author "Krämer, Andreas"

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  • Doerr, Stefan, 1987-; Majewski, Maciej; Pérez, Adrià; Krämer, Andreas; Clementi, Cecilia; Noé, Frank; Giorgino, Toni; De Fabritiis, Gianni (American Chemical Society (ACS), 2021)
    Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved leveraging data-driven models derived ...