Austin M. Mroz, Annabel R. Basford, Friedrich Hastedt, Isuru Shavindra Jayasekera, Irea Mosquera-Lois, Ruby Sedgwick, Pedro J. Ballester, Joshua D. Bocarsly, Ehecatl Antonio del Río Chanona, Matthew L. Evans, Jarvist M. Frost, Alex M. Ganose, Rebecca L. Greenaway, King Kuok (Mimi) Hii, Yingzhen Li, Ruth Misener, Aron Walsh, Dandan Zhang and Kim E. Jelfs

Chem. Soc. Rev., 2025, 54, 5433
DOI: 10.1039/D5CS00146C

Synthesis planning in reaction space: a study on success, robustness and diversity

Alan Kai Hassen, Helen Lai, Samuel Genheden, Mike Preuss and Djork-Arné Clevert

Digital Discovery, 2026
DOI: 10.1039/D5DD00280J

Efficient retrosynthetic planning with MCTS exploration enhanced A* search

Dengwei Zhao, Shikui Tu and Lei Xu

Commun Chem, 2024, 7
DOI: 10.1038/s42004-024-01133-2

The converging moment of chemistry and artificial intelligence: a review and outlook

Wei Zhang, Yidong Zhang, Jiacheng Xiong, Mingyue Zheng and Kaixian Chen

Sci. Sin.-Chim, 2025, 55, 2361
DOI: 10.1360/SSC-2025-0111

Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning

Junren Li, Kangjie Lin, Jianfeng Pei and Luhua Lai

J. Chem. Inf. Model., 2024, 64, 5470
DOI: 10.1021/acs.jcim.4c00432

MolPrice: assessing synthetic accessibility of molecules based on market value

Friedrich Hastedt, Klaus Hellgardt, Sophia Yaliraki, Dongda Zhang and Antonio del Rio Chanona

J Cheminform, 2025, 17
DOI: 10.1186/s13321-025-01076-3

Enhancing Diversity of Template-Free Retrosynthesis Prediction via Hierarchical Latent Variables

Huibin Wang, Yueqing Zhang, Zehui Wang, Jiaxi Zhuang, Zixian Cheng, Ying Qian, Aimin Zhou, Sihua Peng and Xiao He

J. Chem. Inf. Model., 2026, 66, 3074
DOI: 10.1021/acs.jcim.5c03128

Tackling the issue of confined chemical space with AI-based de novo drug design and molecular optimization

Alan Talevi, Lucas N. Alberca and Carolina L. Bellera

Expert Opinion on Drug Discovery, 2025, 20, 1405
DOI: 10.1080/17460441.2025.2555275

Generating diversity and securing completeness in algorithmic retrosynthesis

Florian Mrugalla, Christopher Franz, Yannic Alber, Georg Mogk, Martín Villalba, Thomas Mrziglod and Kevin Schewior

J Cheminform, 2025, 17
DOI: 10.1186/s13321-025-00981-x

Investigations into the Efficiency of Computer-Aided Synthesis Planning

Peter B.R. Hartog, Annie M. Westerlund, Igor V. Tetko and Samuel Genheden

J. Chem. Inf. Model., 2025, 65, 1771
DOI: 10.1021/acs.jcim.4c01821

SynPlanner: An End-to-End Tool for Synthesis Planning

Tagir Akhmetshin, Dmitry Zankov, Philippe Gantzer, Dmitry Babadeev, Anna Pinigina, Timur Madzhidov and Alexandre Varnek

J. Chem. Inf. Model., 2025, 65, 15
DOI: 10.1021/acs.jcim.4c02004

Retrosynthetic crosstalk between single-step reaction and multi-step planning

Junseok Choe, Hajung Kim, Yan Ting Chok, Mogan Gim and Jaewoo Kang

J Cheminform, 2025, 17
DOI: 10.1186/s13321-025-01088-z

Diverse and feasible retrosynthesis using GFlowNets

Piotr Gaiński, Michał Koziarski, Krzysztof Maziarz, Marwin Segler, Jacek Tabor and Marek Śmieja

Information Sciences, 2025, 714, 122194
DOI: 10.1016/j.ins.2025.122194

ASKCOS: Open-Source, Data-Driven Synthesis Planning

Zhengkai Tu, Sourabh J. Choure, Mun Hong Fong, Jihye Roh, Itai Levin, Kevin Yu, Joonyoung F. Joung, Nathan Morgan, Shih-Cheng Li, Xiaoqi Sun, Huiqian Lin, Mark Murnin, Jordan P. Liles, Thomas J. Struble, Michael E. Fortunato, Mengjie Liu, William H. Green, Klavs F. Jensen and Connor W. Coley

Acc. Chem. Res., 2025, 58, 1764
DOI: 10.1021/acs.accounts.5c00155

Artificial Intelligence in Retrosynthesis Prediction and its Applications in Medicinal Chemistry

Lanxin Long, Rui Li and Jian Zhang

J. Med. Chem., 2025, 68, 2333
DOI: 10.1021/acs.jmedchem.4c02749

General-Purpose Models for the Chemical Sciences: LLMs and Beyond

Nawaf Alampara, Anagha Aneesh, Martiño Ríos-García, Adrian Mirza, Mara Schilling-Wilhelmi, Ali Asghar Aghajani, Meiling Sun, Gordan Prastalo and Kevin Maik Jablonka

Chem. Rev., 2026, 126, 2484
DOI: 10.1021/acs.chemrev.5c00583

TANGO: direct optimization of constrained synthesizability for generative molecular design

Jeff Guo and Philippe Schwaller

Nat Comput Sci, 2026, 6, 260
DOI: 10.1038/s43588-026-00959-1

Ten Problems in Polymer Reactivity Prediction

Nicholas E. Jackson and Brett M. Savoie

Macromolecules, 2025, 58, 1737
DOI: 10.1021/acs.macromol.4c02582