Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis

Published in ChemRxiv, 2023

Recommended citation: Westerlund, Annie et al. (2023) "Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis." ChemRxiv. link

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Here, we trained and evaluated a transformer model, called Chemformer, for retrosynthesis predictions within drug discovery. The proprietary dataset used for training comprised ~18M reactions from literature, patents, and electronic lab notebooks. Chemformer was evaluated for the purpose of both single-step and multi-step retrosynthesis.

Recommended citation: Westerlund, Annie et al. (2023) “Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis.” ChemRxiv.