1 citations · 2 across the 2 of their papers we have counts for
3 papers
q-bio.QM2021★ 1 cited
Deep Learning Model of Dock by Dock Process Significantly Accelerate the Process of Docking-based Virtual Screening
Wei Ma, Qin Xie, Jianhang Zhang +4
Docking-based virtual screening (VS process) selects ligands with potential pharmacological activities from millions of molecules using computational docking methods, which greatly…
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…
stat.ML2017
Deep Learning Based Regression and Multi-class Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction
Youjun Xu, Jianfeng Pei, Luhua Lai
For quantitative structure-property relationship (QSPR) studies in chemoinformatics, it is important to get interpretable relationship between chemical properties and chemical feat…