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January 1, 2025Digital DiscoveryOpen Access

Data augmentation in a triple transformer loop retrosynthesis model

Yves Grandjean David Kreutter Jean-Louis Reymond

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Key Points

The research aims to enhance computer-assisted synthesis planning by mitigating biases in reaction types using a data augmentation approach.
Developed a triple transformer loop model for retrosynthesis
Implemented data augmentation techniques to diversify training data
Analyzed reaction types from the US Patent Office database
Demonstrated improved model performance in predicting diverse reaction types
Reduced bias in reaction selection during synthesis planning
Enhanced capability for computer-assisted synthesis from varied data sources

Implication

A model addresses biases in reaction types for computer-assisted synthesis planning, suggesting improved data use.

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Cite This Study

Grandjean et al. (2025) studied this question.

synapsesocial.com/papers/69730fe2c8125b09b0d1f9b0 https://doi.org/10.1039/d5dd00465a

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