January 1, 2018Open Access

“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models

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Abstract

Using a text-based representation of molecules, chemical reactions are predicted with a neural machine translation model borrowed from language processing.

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Schwaller et al. (Mon,) studied this question.

synapsesocial.com/papers/696f18ed50a360e9ca119917 https://doi.org/https://doi.org/10.1039/c8sc02339e

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4SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules1988 · 7,655 citations
5Organic Chemistry as a Language and the Implications of Chemical Linguistics for Structural and Retrosynthetic Analyses2014 · 102 citations

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