https://phys.org/news/2018-10-ai-nmr-spectroscopy-atoms-configuration.html

NMR spectroscopy is a well-known and highly efficient method for probing the magnetic fields between atoms and determining how neighboring atoms interact with each other. However, full crystal structure determination by NMR spectroscopy requires extremely complicated, time-consuming calculations involving quantum chemistry – nearly impossible for molecules with very intricate structures.

But the program developed at EPFL can overcome these obstacles. The scientists trained their AI model on molecular structures taken from structural databases. "Even for relatively simple molecules, this model is almost 10,000 times faster than existing methods, and the advantage grows tremendously when considering more complex compounds," says Michele Ceriotti, head of the Laboratory of Computational Science and Modeling at EPFL's School of Engineering and co-author of the study. "To predict the NMR signature of a crystal with nearly 1,600 atoms, our technique – ShiftML – requires about six minutes; the same feat would have taken 16 years with conventional techniques."