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physics.chem-ph2026
An Accurate Tensorial Model for Prediction of Full Zeolite NMR Spectra
Carlos Bornes, Chiheb Ben Mahmoud, Volker L. Deringer +2
Solid state nuclear magnetic resonance (ss-NMR) is one of the most sensitive and popular techniques for structure elucidation in geometrically complex crystalline materials, such a…
physics.chem-ph2023★ 33 cited
Robustness of Local Predictions in Atomistic Machine Learning Models
Sanggyu Chong, Federico Grasselli, Chiheb Ben Mahmoud +3
Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is co…