The general workflow of our approach is shown in Fig. . As the TIP4P/2005 model provides an effective description of the PES for water, reproducing a wide range of structural, thermodynamic, and dynamical properties of liquid water, a classical MD simulation was first performed with the original TIP4P/2005 model. Water clusters were then extracted from the MD trajectory, and partial atomic charges were determined from the quantum chemical calculations on these water clusters. Given the high computational cost of quantum chemical calculations, we trained an ML model against the quantum results to accelerate the prediction of partial atomic charges. The resulting ML model was then applied to compute the dipole moment over the MD trajectory, which was used to compute dielectric properties, such as the dielectric constant and the IR spectrum. It is worth mentioning that this approach is very computationally efficient, as the sequential steps in the MD simulation are very fast with a fixed charge model, and the inference of the partial atomic charges from the ML model can be done in a high-throughput parallel manner.