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Artificial Intelligence for Retrosynthesis Prediction Review
Yinjie Jiang, Yemin Yu, Ming Kong, Yu Mei, Luotian Yuan, Zhengxing Huang, Kun Kuang, Zhihua Wang, Huaxiu Yao, James Zou, Connor W. Coley, Ying Wei
Engineering 2023, Volume 25, Issue 6, Pages 32-50 doi: 10.1016/j.eng.2022.04.021
In recent years, there has been a dramatic rise in interest in retrosynthesis prediction with artificialUnlike conventional retrosynthesis prediction performed by chemists and by rule-based expert systems,datasets to predict reactions and retrosynthesis routes.This review describes the current landscape of AI-driven retrosynthesis prediction.We then review the related AI techniques and recent progress that enable retrosynthesis prediction.
Keywords: Retrosynthesis prediction Artificial intelligence Graph neural networks Deep reinforcement learning
Machine Learning for Chemistry: Basics and Applications Review
Yun-Fei Shi, Zheng-Xin Yang, Sicong Ma, Pei-Lin Kang, Cheng Shang, P. Hu, Zhi-Pan Liu
Engineering 2023, Volume 27, Issue 8, Pages 70-83 doi: 10.1016/j.eng.2023.04.013
Keywords: Machine learning Atomic simulation Catalysis Retrosynthesis Neural network potential
Title Author Date Type Operation
Artificial Intelligence for Retrosynthesis Prediction
Yinjie Jiang, Yemin Yu, Ming Kong, Yu Mei, Luotian Yuan, Zhengxing Huang, Kun Kuang, Zhihua Wang, Huaxiu Yao, James Zou, Connor W. Coley, Ying Wei
Journal Article