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

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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 to make decisions about the yields, and then recommends further sets of conditions to try. Researcher Tiago Rodrigues of the University of Lisbon says LabMate.ML usually takes between 10 and 20 iterations to find the greatest yield, while the number of initial reactions varies between five and 10, depending on how many conditions are being optimised.