https://www.theregister.co.uk/2018/10/30/ai_can_predict_the_structure_of_chemical_compounds_thousands_of_times_faster_than_quantum_chemistry/

AI can help chemists crack the molecular structure of crystals much faster than traditional modelling methods, according to research published in Nature Communications on Monday.

Scientists from the Ecole Polytechnique Fédérale de Lausanne (EPFL), a research institute in Switzerland, have built a machine learning programme called SwiftML to predict how the atoms in molecules shift when exposed to a magnetic field.