output
20192024
most citedState-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis

350 citations

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cs.LG2020★ 350 cited

State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis

Igor V. Tetko, Pavel Karpov, Ruud Van Deursen +1

We investigated the effect of different training scenarios on predicting the (retro)synthesis of chemical compounds using a text-like representation of chemical reactions (SMILES)…