The way to AI-controlled synthesis: how far do we need to go?

Abstract

Chemical synthesis always plays an irreplaceable role in chemical, materials, and pharmacological fields. Meanwhile, artificial intelligence (AI) is causing a rapid technological revolution in many fields by replacing manual chemical synthesis and has exhibited a much more economical and time-efficient manner. However, the rate-determining step of AI-controlled synthesis systems is rarely mentioned, which makes it difficult to apply them in general laboratories. Here, the history of developing AI-aided synthesis has been overviewed and summarized. We propose that the hardware of AI-controlled synthesis systems should be more adaptive to execute reactions with different phase reagents and under different reaction conditions, and the software of AI-controlled synthesis systems should have richer kinds of reaction prediction modules. An updated system will better address more different kinds of syntheses. Our viewpoint could help scientists advance the revolution that combines AI and synthesis to achieve more progress in complicated systems.