Mimyria learns atom-resolved atomic polar tensors and a new polarizability gradient tensor to produce accurate IR and Raman spectra from MD trajectories using small training sets from ab initio data.
Accurate molecular polarizabilities with coupled cluster theory and machine l earning
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Mimyria: Machine learned vibrational spectroscopy for aqueous systems made simple
Mimyria learns atom-resolved atomic polar tensors and a new polarizability gradient tensor to produce accurate IR and Raman spectra from MD trajectories using small training sets from ab initio data.