An atom-based machine-learned dipole-moment model and application to conjugated systems

Abstract

We introduce a method for predicting the dipole moments of molecular systems by systematically decomposing the total dipole moment into the sum of atomic contributions using the wavefunction from density-functional-theory calculations, and then use graph neutral networks to predict this effective atomic dipole moment from input atomic structure. It is demonstrated that the dipole moments and dielectric function can be accurately predicted even for complicated conjugated systems where the previous bond-based model [Phys. Rev. B 110, 165159] fails. The inference cost of our model scales linearly with the number of atoms and is about 3 times faster compared with Born-effective-charge-based schemes, but shows similar or better accuracy for dielectric function at terahertz range.