Figure 5.

Figure representing the two sets of parameters tested in this work. (a) Parameter set referred to as gHBfix_opt, which was obtained fitting on all of the systems in the training set using a relative Kish size regularization with a hyperparameter obtained by minimizing the error function of the cross-validation on observables. (b) Parameter set referred to as gHBfix21 in which the 2′OH–2′OH penalization is set to 0.0 in order to avoid undesirable side effects in systems with A-minor interaction and interactions with sugar–sugar H bonding. gHBfix21 parameters are those that we recommend to be used in future studies. Parameters are reported following the same convention as in Figure 2b.