Machine-learning software competes with human experts to optimise organic reactions

A free software tool that can find the best conditions for organic synthesis reactions often does as well as expert chemists – somewhat to the surprise of the researchers.

The software, called LabMate.ML, suggests a random set of initial conditions – such as the temperature, the amount of solvent, and the reaction time – for a specific reaction, with the aim of optimising its yield. After those initial reactions are carried out by a human chemist, their resulting yields are read with nuclear magnetic resonance and infrared spectroscopy, digitised into binary code and then fed back into the software. LabMate.ML then uses a machine-learning algorithm – hence the ‘ML’ part of its name – to make decisions about the yields, and then recommends further sets of conditions to try.