Although we employ the TorchANI module to compute the symmetry functions, there are some significant differences in our implementation. Firstly, whereas in ANI, atoms have a fixed elemental type (e.g. H, C, N or O), here we consider all the atoms to have the same type. However, we found that symmetry functions with one atom type struggle to couple chemical and geometrical information properly in some cases. Therefore, we added an additional set of radial functions to describe the atomic environment not only in terms of density, but atomic charge as well. We employ the radial function defined in Eq. 2 while using the following cutoff function that considers the charge of the pair atom (q j ):