350 citations · 714 across the 9 of their papers we have counts for
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q-bio.QM2020★ 1 cited
Beyond Chemical 1D knowledge using Transformers
Ruud van Deursen, Igor V. Tetko, Guillaume Godin
In the present paper we evaluated efficiency of the recent Transformer-CNN models to predict target properties based on the augmented stereochemical SMILES. We selected a well-know…
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)…