We consider two dielectric properties here, the static dielectric constant, ε, and the low-frequency infrared (IR) spectrum of liquid water. Following the workflow in Fig. , a classical MD simulation of 500 water molecules with the TIP4P/2005 water model was first performed in the NPT ensemble at 298 K and 1 bar. The Nośe-Hoover thermostat and the Parrinello-Rahman barostat with a coupling constant of 0.5 ps were used to control the temperature and pressure, respectively. A trajectory of 50 ns was saved every 10 fs, generating five million snapshots. Note that a relatively long trajectory is desired for the convergence of both dielectric properties, and a small saving frequency is required for the computation of the IR spectrum. We then applied our KRR model to predict the partial atomic charges of all the water molecules over the entire trajectory in a high-throughput manner. The total dipole moment of the system at time t is then given by