Can chemical AI help solve the fentanyl crisis?

The notion that computer programs with an understanding of chemistry could be used for nefarious purposes has troubled Bartosz Grzybowski even since he watched the 1996 action film The Rock more than a dozen years ago. The film centers on the threat of a chemical weapons attack from rogue military agents based at Alcatraz. Just how difficult, Grzybowski wondered, would it be to make a nerve agent from readily available chemicals? Grzybowski, who holds faculty positions in chemistry at the Polish Academy of Sciences and UNIST, is well placed to work that out. He has long been a leader in using computers to plan chemical syntheses and was behind the development of the chemical retrosynthesis platforms Chematica—which is now known as MilliporeSigma’s Synthia —and Allchemy . Grzybowski’s chemical weapons thought exercise did not put him at ease. When he and his team used their algorithm to study the synthesis of