184 citations · 391 across the 5 of their papers we have counts for
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q-bio.QM2021★ 184 cited
Learning to design drug-like molecules in three-dimensional space using deep generative models
Yibo Li, Jianfeng Pei, Luhua Lai
Recently, deep generative models for molecular graphs are gaining more and more attention in the field of de novo drug design. A variety of models have been developed to generate t…
q-bio.QM2019★ 1 cited
Automatic Retrosynthetic Pathway Planning Using Template-free Models
Kangjie Lin, Youjun Xu, Jianfeng Pei +1
We present an attention-based Transformer model for automatic retrosynthesis route planning. Our approach starts from reactants prediction of single-step organic reactions for give…