28 citations · 29 across the 3 of their papers we have counts for
5 papers
MolMiner: You only look once for chemical structure recognition
Youjun Xu, Jinchuan Xiao, Chia-Han Chou +13
Molecular structures are always depicted as 2D printed form in scientific documents like journal papers and patents. However, these 2D depictions are not machine-readable. Due to a…
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…
Regulation of interferon production as a potential strategy for COVID-19 treatment
Xiaobing Deng, Xiaoyu Yu, Jianfeng Pei
Regulating the upstream of the cytokines production could be a promising strategy to the treatment of COVID-19. We suggest to pay more attention to the dysregulated IFN-I productio…
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…
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…