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.
Random Sampling Versus Active Learning Algorithms for Machine Learning Potentials of Quantum Liquid Water
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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.