Organic Chemistry

Searching for the best conditions

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Science  14 Dec 2018:
Vol. 362, Issue 6420, pp. 1260
DOI: 10.1126/science.362.6420.1260-b

The vastness of the archival chemistry literature is both a blessing and a curse. The reaction that you're looking for is probably in there, provided you take enough time to search for it. Gao et al. trained a neural network model on 10 million known reactions to speed up this process. Specifically, the model was charged with predicting a catalyst, reagents, solvents, and temperature to achieve a given transformation. When tested, the model's top-10 list of suggestions produced a close match to actual conditions nearly 70% of the time, with a ±20°C error margin in temperature.

ACS Cent. Sci. 4, 1465 (2018).

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