What is the diatomic molecule with the largest dipole moment?

TL;DR

This paper introduces a machine learning model that predicts diatomic molecules' dipole moments using atomic properties, enabling large-scale screening and trend analysis in chemical physics.

Contribution

The authors develop a predictive model for diatomic molecule dipole moments based solely on atomic properties, including an analytical expression for quick estimation.

Findings

Model can screen entire periodic table for large dipole moments.

Identifies trends explaining dipole moments in molecules.

Provides an analytical formula for dipole moment prediction.

Abstract

We present a machine learning model for predicting the electric dipole moment of diatomic molecules using only the atomic properties of the constituent atoms. Our model can screen the entire periodic table and identify the molecules with the largest dipole moment for applications in cold molecular sciences, or find the molecule with the largest dipole moment that contains a given atom. Similarly, our model identifies useful trends that explain the dipole moment of molecules, improving our intuition in chemical physics. Finally, we condense our model into an analytical expression to predict the dipole moment in terms of atomic properties.