To visualize the effects on the introduction of partial charge into the atom-centered symmetry functions (Figure ), here, we took the water molecule as an example and utilized Gasteiger partial charge. Firstly, we simply mapped the partial charge into a water molecule, as shown in Figure , consistent with our chemical intuition, atom O possesses negative values (blue region) and atom H of positive values (red region). In addition, the density around atom O is much more dense than atom H, as the absolute partial charge on the atom O is twice larger than atom H. When we ignored the polarization effect (c.f. eq. 3 and eq. 4 where parameter q was set to be 1 for all atoms), the descriptors drawn for atom O and H could not be well separated and the sign of charge information was totally lost, as shown in Figure (c) -Figure . For the angular symmetry functions, with the phase parameter λ switched between +1 and -1, the maximum intensity of the descriptors shifted from atom H to O (Figure (d) and Figure ). It is a compensate, hence, we utilized both values to obtain good descriptors at different values of θ i jk . However, when the partial charge was embedded in the generation of the descriptors, significant changes were observed both in the radial (Figure (f)) and angular (Figure (g) and Figure (h)) symmetry functions and signs of descriptors on atom O and H are all opposite. In addition, the value of descriptors on atom O are positive compared with the partial charge of atom O, this phenomenon is resulted from that the value of descriptor on atom O are summation of surrounding environments (Figure (a) and eq. 1 and eq. 2). Here, the atom H is embedded into the generation of descriptor on atom O and vice verse for the generation of descriptor for atom H. In Table , great improvement was observed with introduction of charge information over three public datasets.