no code implementations • 27 Sep 2022 • Jiahan Liu, Chaochao Yan, Yang Yu, Chan Lu, Junzhou Huang, Le Ou-Yang, Peilin Zhao
In this paper, we propose a novel end-to-end graph generation model for retrosynthesis prediction, which sequentially identifies the reaction center, generates the synthons, and adds motifs to the synthons to generate reactants.
1 code implementation • 16 Sep 2022 • Lanqing Li, Liang Zeng, Ziqi Gao, Shen Yuan, Yatao Bian, Bingzhe Wu, Hengtong Zhang, Yang Yu, Chan Lu, Zhipeng Zhou, Hongteng Xu, Jia Li, Peilin Zhao, Pheng-Ann Heng
The last decade has witnessed a prosperous development of computational methods and dataset curation for AI-aided drug discovery (AIDD).
1 code implementation • 20 Dec 2021 • Chaochao Yan, Peilin Zhao, Chan Lu, Yang Yu, Junzhou Huang
To overcome this limitation, we propose an innovative retrosynthesis prediction framework that can compose novel templates beyond training templates.
Ranked #9 on Single-step retrosynthesis on USPTO-50k
no code implementations • 30 May 2019 • Xiang Li, Chan Lu, Danni Cheng, Wei-Hong Li, Mei Cao, Bo Liu, Jiechao Ma, Wei-Shi Zheng
Visible watermark plays an important role in image copyright protection and the robustness of a visible watermark to an attack is shown to be essential.