Volume 7, Issue 4
Application of Modern Intelligent Algorithms in Retrosynthesis Prediction

Jianhan Liao, Xiaoxin Shi, Ya Gao, Xingyu Wang & Tong Zhu

Commun. Comput. Chem., 7 (2025), pp. 289-310.

Published online: 2025-10

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  • Abstract

In recent years, the rapid advancements in computer science have spurred the development of various cutting-edge intelligent algorithms. Among these, the transformer, which is built upon a multi-head attention mechanism, is one of the most prominent AI models. The advent of such algorithms has significantly advanced retrosynthesis prediction, though challenges remain in chemical interpretability and real-world deployment. Unlike traditional models, AI-based retrosynthesis prediction systems can automatically extract chemical knowledge from vast datasets to forecast retrosynthesis pathways. This review provides a comprehensive overview of modern intelligent algorithms applied to retrosynthesis prediction, with a particular focus on artificial intelligence techniques. We begin by discussing key deep learning models, then explore available chemical reaction datasets and molecular representations. The discussion extends to the latest state-of-the art in AI-assisted retrosynthesis models, including template-based, template-free, and semi-template-based approaches. Finally, we compare these models across various classifications, highlighting several challenges and limitations of current methods, and suggesting promising directions for future research.

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@Article{CiCC-7-289, author = {Liao , JianhanShi , XiaoxinGao , YaWang , Xingyu and Zhu , Tong}, title = {Application of Modern Intelligent Algorithms in Retrosynthesis Prediction}, journal = {Communications in Computational Chemistry}, year = {2025}, volume = {7}, number = {4}, pages = {289--310}, abstract = {

In recent years, the rapid advancements in computer science have spurred the development of various cutting-edge intelligent algorithms. Among these, the transformer, which is built upon a multi-head attention mechanism, is one of the most prominent AI models. The advent of such algorithms has significantly advanced retrosynthesis prediction, though challenges remain in chemical interpretability and real-world deployment. Unlike traditional models, AI-based retrosynthesis prediction systems can automatically extract chemical knowledge from vast datasets to forecast retrosynthesis pathways. This review provides a comprehensive overview of modern intelligent algorithms applied to retrosynthesis prediction, with a particular focus on artificial intelligence techniques. We begin by discussing key deep learning models, then explore available chemical reaction datasets and molecular representations. The discussion extends to the latest state-of-the art in AI-assisted retrosynthesis models, including template-based, template-free, and semi-template-based approaches. Finally, we compare these models across various classifications, highlighting several challenges and limitations of current methods, and suggesting promising directions for future research.

}, issn = {2617-8575}, doi = {https://doi.org/10.4208/cicc.2025.153.01}, url = {http://global-sci.org/intro/article_detail/cicc/24507.html} }
TY - JOUR T1 - Application of Modern Intelligent Algorithms in Retrosynthesis Prediction AU - Liao , Jianhan AU - Shi , Xiaoxin AU - Gao , Ya AU - Wang , Xingyu AU - Zhu , Tong JO - Communications in Computational Chemistry VL - 4 SP - 289 EP - 310 PY - 2025 DA - 2025/10 SN - 7 DO - http://doi.org/10.4208/cicc.2025.153.01 UR - https://global-sci.org/intro/article_detail/cicc/24507.html KW - artificial intelligence, retrosynthesis prediction, machine learning, deep learning. AB -

In recent years, the rapid advancements in computer science have spurred the development of various cutting-edge intelligent algorithms. Among these, the transformer, which is built upon a multi-head attention mechanism, is one of the most prominent AI models. The advent of such algorithms has significantly advanced retrosynthesis prediction, though challenges remain in chemical interpretability and real-world deployment. Unlike traditional models, AI-based retrosynthesis prediction systems can automatically extract chemical knowledge from vast datasets to forecast retrosynthesis pathways. This review provides a comprehensive overview of modern intelligent algorithms applied to retrosynthesis prediction, with a particular focus on artificial intelligence techniques. We begin by discussing key deep learning models, then explore available chemical reaction datasets and molecular representations. The discussion extends to the latest state-of-the art in AI-assisted retrosynthesis models, including template-based, template-free, and semi-template-based approaches. Finally, we compare these models across various classifications, highlighting several challenges and limitations of current methods, and suggesting promising directions for future research.

Liao , JianhanShi , XiaoxinGao , YaWang , Xingyu and Zhu , Tong. (2025). Application of Modern Intelligent Algorithms in Retrosynthesis Prediction. Communications in Computational Chemistry. 7 (4). 289-310. doi:10.4208/cicc.2025.153.01
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