most citedA chemical bond-based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol

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cond-mat.mtrl-sci2024★ 13 cited

A chemical bond-based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol

Tomohito Amano, Tamio Yamazaki, Shinji Tsuneyuki

We introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties. We attribute the center of mass of Wannier funct…