Controversy surrounds corrected chemical structures
Researchers used machine learning-powered NMR prediction to correct improbable structures – but some of their revisions have been challenged
Structural and mechanistic revisions using machine learning-augmented computational NMR have caused controversy between researchers. The team analysed and corrected various unusual structures and mechanisms from the chemical literature but has since been challenged on the accuracy of their proposals. These disputes show that chemists need to strike a balance between relying on computation, experiment and intuition.