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  4. Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction
 
preprint

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Schwaller, Philippe  
•
Laino, Teodoro
•
Gaudin, Théophile
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May 30, 2019

Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: given reactants and reagents, predict the products. Similar to other works, we treat reaction prediction as a machine translation problem between SMILES strings of reactants-reagents and the products. We show that a multi-head attention Molecular Transformer model outperforms all algorithms in the literature, achieving a top-1 accuracy above 90% on a common benchmark dataset. Our algorithm requires no handcrafted rules, and accurately predicts subtle chemical transformations. Crucially, our model can accurately estimate its own uncertainty, with an uncertainty score that is 89% accurate in terms of classifying whether a prediction is correct. Furthermore, we show that the model is able to handle inputs without reactant-reagent split and including stereochemistry, which makes our method universally applicable.

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Name

chemrxiv.7297379.v2.pdf

Type

Main Document

Version

Submitted version (Preprint)

Access type

openaccess

License Condition

CC BY-NC-ND

Size

3 MB

Format

Adobe PDF

Checksum (MD5)

6641c3a19469433a14bc3d08cee0bc83

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