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    pubs.acs.org/doi/10.1021/acscentsci.6b00219Reaction prediction remains one of the major challenges for organic chemistry and is a prerequisite for efficient synthetic planning. It is desirable to develop algorithms that, like humans, "learn" from being exposed to examples of the application of the rules of organic chemistry. We explore the use of neural networks for predicting reaction types, using a new reaction fingerprinting ... Author: Jennifer N. Wei, David Duvenaud, Alán Aspuru-GuzikCited by: 169Publish Year: 2016

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