Theoretical and Computational Chemistry

Unassisted Noise-Reduction of Chemical Reactions Data Sets


Existing deep learning models applied to reaction prediction in organic chemistry are able to reach extremely high levels of accuracy (> 90% for NLP- based ones1). With no chemical knowledge embedded than the information learnt from reaction data, the quality of the data sets plays a crucial role in the performance of the prediction models. While human curation is prohibitively expensive, the need for unaided approaches to remove chemically incorrect entries from existing data sets is essential to improve the performance of artificial intelligence models in synthetic chemistry tasks. Here we propose a machine learning-based, unassisted approach to remove chemically wrong entries (noise) from chemical reaction collections. Results show that models trained on cleaned and balanced data sets improve the quality of the predictions without a decrease in performance. For the retrosynthetic models the round-trip accuracy is enhanced by 13% and the value of the cumulative Jensen Shannon metric is lowered down to 70% of its original value, while maintaining high values of coverage (97%) and constant class-diversity (1.6) at inference.


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Supplementary material

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Supporting Information