AI discovers the best general conditions yet for cross couplings, doubling yields

An artificial intelligence performing experiments using a synthesis robot has fished out what may be the most generic conditions for cross-coupling reactions from a pool of thousands of possible combinations. The AI-created reaction more than doubled the average yield in 20 tricky cross couplings compared with benchmark conditions.

Reaction conditions that work for compounds with different shapes, sizes and functional groups are ‘critical for automating small molecule synthesis, which in turn is critical for democratising molecular innovation’, says study leader Martin Burke from the University of Illinois Urbana–Champaign, US. In 2009, Burke’s team created a version of the Suzuki–Miyaura cross coupling that combines chloroarenes and N-methyliminodiacetic acid (Mida) boronates.