A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

Machine learning (ML) has become a powerful tool in quantum chemistry, especially in molecular dynamics to predict potential energy surfaces. Fitting scalar values (such as energies) with ML models does not need to account for vectorial properties - the predicted energy is rotationally invariant. Models predicting vector or tensor properties, e.g. dipole moments or polarizability, need to satisfy rotational covariance. It means that various rotations of molecule’s coordinates, reguires correspondingly rotated vectors. Here we target the efficiency of such a goal, developing simple, but accurate and fast approach to machine learn vectorial properties.

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For more info, check out the preprint: (Martinka et al., 2025).

References

2025