Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias

Machine learning algorithms offer new possibilities for automating reaction procedures. The present paper investigates automated reaction’s prediction with Molecular Transformer, the state-of-the-art model for reaction prediction, proposing a new debiased dataset for a realistic assessment of the mo...

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Autores principales: Dávid Péter Kovács, William McCorkindale, Alpha A. Lee
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/f5f5a1b384fd4609aa785325aa34d776
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