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AI Plus a Chemistry Robot Finds All the Reactions That Will Work
A team of researchers at Glasgow University have built a robot that uses machine learning to run and analyze its own chemical reaction. The system is able to figure out every reaction that's possible from a given set of starting materials. Ars Technica reports:
Most of its parts are dispersed through a fume hood, which ensures safe ventilation of any products that somehow escape the system. The upper right is a collection of tanks containing starting materials and pumps that send them into one of six reaction chambers, which can be operated in parallel. The outcomes of these reactions can then be sent on for analysis. Pumps can feed samples into an IR spectrometer, a mass spectrometer, and a compact NMR machine -- the latter being the only bit of equipment that didn't fit in the fume hood. Collectively, these can create a fingerprint of the molecules that occupy a reaction chamber. By comparing this to the fingerprint of the starting materials, it's possible to determine whether a chemical reaction took place and infer some things about its products.
All of that is a substitute for a chemist's hands, but it doesn't replace the brains that evaluate potential reactions. That's where a machine-learning algorithm comes in. The system was given a set of 72 reactions with known products and used those to generate predictions of the outcomes of further reactions. From there, it started choosing reactions at random from the remaining list of options and determining whether they, too, produced products. By the time the algorithm had sampled 10 percent of the total possible reactions, it was able to predict the outcome of untested reactions with more than 80-percent accuracy. And, since the earlier reactions it tested were chosen at random, the system wasn't biased by human expectations of what reactions would or wouldn't work.
The research has been published in the journal Nature. |
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