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ML and NMR Spectroscopy Predict Location of Atoms in Powdered Solids

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Many drugs today are produced as powdered solids. To fully understand how the active ingredients will behave once inside the body, scientists need to know their exact atomic-level structure. Researchers are therefore working to develop technologies that can easily identify the exact crystal structures of microcrystalline powders. One research team, from Ecole Polytechnique Fédérale de Lausanne (EPFL), is using machine learning (ML) to quickly predict chemical shifts of molecular solids and their polymorphs to within density functional theory (DFT) accuracy. Combined...Read full article

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