Researchers at the Department of Energy’s SLAC National Accelerator Laboratory and collaborating institutions recently built a generative AI model that can recreate molecular structures from the movement of the molecule’s ions after they are blasted apart by X-rays, a technique called Coulomb explosion imaging.

The research, published in Nature Communications, is an important step toward being able to take snapshots of molecules during chemical reactions—an advance that could have important impacts in medicine and industry. The machine learning model closely predicted the geometries of a range of different molecules made of less than ten atoms, paving the way for applying the technique to larger molecules.

“We were pretty excited about this,” said Xiang Li, an associate scientist at SLAC’s Linac Coherent Light Source (LCLS) and lead author of the study. “It is the first AI model built for molecular structure reconstruction from Coulomb explosion imaging.”