Article

Predicting Enzymatic Reactions with a Molecular Transformer

2021-05-09

Abstract excerpt

The use of enzymes for organic synthesis allows for simplified, more economical and selective synthetic routes not accessible to conventional reagents. However, predicting whether a particular molecule might undergo a specific enzyme transformation is very difficult. Here we used multi-task transfer learning to train the Molecular Transformer, a sequence-to-sequence machine learning model, with one million re...

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Literature Corpus work: 98865b89-4ee1-567d-9ef6-1b0512516ecc
DOI: 10.26434/chemrxiv.13161359.v2

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