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    • Machine Learning of Coarse-Grained Molecular Dynamics Force Fields 

      Wang, Jiang; Olsson, Simon; Wehmeyer, Christoph; Pérez, Adrià; Charron, Nicholas E.; de Fabritiis, Gianni; Noé, Frank; Clementi, Cecilia (2019)
      Atomistic or ab initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible ...