Automated flow synthesis of algorithmically designed ferroelectric nematogens

The synthesis of the ferroelectric nematic material RM734 is telescoped into a single continuous flow process, utilising inline liquid–liquid separation to remove reactants and by-products from reaction stream. Following final synthetic step, we subject semi-crude offline automated chromatography. Materials can be prepared on gram scale (12 minutes) chromatographically purified (8 in around 20 minutes. Over given time interval system described herein prepare far larger number materials (on scale) than an experienced chemist. Secondly, implement established process for generation new molecular structures via genetic algorithm, which generates many candidate per iteration. A filter removes undesirable structures, fast semi-empirical QM calculation performed those that remain. neural network trained against library used rank based output fingerprinting with highest scoring candidates then seed round mutations. We combine these two approaches; generated ranked several tens thousands variants synthesised small using our protocol.