• Machine learning in multiscale modeling and simulations of molecular systems 

      Hashemian, Behrooz (Universitat Politècnica de Catalunya, 2015-05-08)
      Tesi
      Accés obert
      Collective variables (CVs) are low-dimensional representations of the state of a complex system, which help us rationalize molecular conformations and sample free energy landscapes with molecular dynamics simulations. ...