conformations of entropic significance were sampled from molecular dynamics (MD) simulations, the simulation details could be found in supporting information. Subsequently, we encoded conformation entropy and polarization into the conventional atomcentered symmetry functions (ACSFs). Starting from ACSFs (see eq. S1 -eq. S3), the resulting radial and angular symmetry functions in polarization weighted ACSFs (q -ACSFs) are expressed in eq. 1 and eq. 2, respectively.