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Preprint: (Post et al 2026) - Ab initio parametrization of distributed...
We propose a first-principles based parameterization procedure for atomic polarizability tensors and scalars, validated on a set of small set of organic molecules with... -
Publication: (Filling et al 2025) - Direct Molecular Polarizability...
The paper describes a graph neural network architecture that uses local frames to predict local geometric properties..