Bayesian reaction optimization as a tool for chemical synthesis

Citations

Cited by:

1. Lung-Yi Chen & Yi-Pei Li, 2025. "Uncertainty quantification with graph neural networks for efficient molecular design," Nature Communications, Nature, vol. 16(1), pages 1-15, December.
2. Zhiyuan Han & An Chen & Zejian Li & Mengtian Zhang & Zhilong Wang & Lixue Yang & Runhua Gao & Yeyang Jia & Guanjun Ji & Zhoujie Lao & Xiao Xiao & Kehao Tao & Jing Gao & Wei Lv & Tianshuai Wang & Jinji, 2024. "Machine learning-based design of electrocatalytic materials towards high-energy lithium||sulfur batteries development," Nature Communications, Nature, vol. 15(1), pages 1-13, December.
3. Harini Narayanan & Joshua A. Hinckley & Rachel Barry & Brendan Dang & Lenna A. Wolffe & Adel Atari & Yuen-Yi Tseng & J. Christopher Love, 2025. "Accelerating cell culture media development using Bayesian optimization-based iterative experimental design," Nature Communications, Nature, vol. 16(1), pages 1-14, December.
4. Cristopher Tinajero & Marcileia Zanatta & Julián E. Sánchez-Velandia & Eduardo García-Verdugo & Victor Sans, 2025. "Reac-Discovery: an artificial intelligence–driven platform for continuous-flow catalytic reactor discovery and optimization," Nature Communications, Nature, vol. 16(1), pages 1-13, December.
5. Yilei Wu & Chang-Feng Wang & Ming-Gang Ju & Qiangqiang Jia & Qionghua Zhou & Shuaihua Lu & Xinying Gao & Yi Zhang & Jinlan Wang, 2024. "Universal machine learning aided synthesis approach of two-dimensional perovskites in a typical laboratory," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
6. Jiawei Zhu & Yaru Meng & Wenli Gao & Shuo Yang & Wenjie Zhu & Xiangyang Ji & Xuanpei Zhai & Wan-Qiu Liu & Yuan Luo & Shengjie Ling & Jian Li & Yifan Liu, 2025. "AI-driven high-throughput droplet screening of cell-free gene expression," Nature Communications, Nature, vol. 16(1), pages 1-13, December.
7. Kelsey L. Snapp & Benjamin Verdier & Aldair E. Gongora & Samuel Silverman & Adedire D. Adesiji & Elise F. Morgan & Timothy J. Lawton & Emily Whiting & Keith A. Brown, 2024. "Superlative mechanical energy absorbing efficiency discovered through self-driving lab-human partnership," Nature Communications, Nature, vol. 15(1), pages 1-9, December.
8. Nathan J. Szymanski & Pragnay Nevatia & Christopher J. Bartel & Yan Zeng & Gerbrand Ceder, 2023. "Autonomous and dynamic precursor selection for solid-state materials synthesis," Nature Communications, Nature, vol. 14(1), pages 1-13, December.
9. Manu Suvarna & Tangsheng Zou & Sok Ho Chong & Yuzhen Ge & Antonio J. Martín & Javier Pérez-Ramírez, 2024. "Active learning streamlines development of high performance catalysts for higher alcohol synthesis," Nature Communications, Nature, vol. 15(1), pages 1-14, December.
10. Adarsh Dave & Jared Mitchell & Sven Burke & Hongyi Lin & Jay Whitacre & Venkatasubramanian Viswanathan, 2022. "Autonomous optimization of non-aqueous Li-ion battery electrolytes via robotic experimentation and machine learning coupling," Nature Communications, Nature, vol. 13(1), pages 1-9, December.
11. Hongyuan Sheng & Jingwen Sun & Oliver Rodríguez & Benjamin B. Hoar & Weitong Zhang & Danlei Xiang & Tianhua Tang & Avijit Hazra & Daniel S. Min & Abigail G. Doyle & Matthew S. Sigman & Cyrille Costent, 2024. "Autonomous closed-loop mechanistic investigation of molecular electrochemistry via automation," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
12. Wenyu Zhang & Lucy Hao & Veronica Lai & Ryan Corkery & Jacob Jessiman & Jiayu Zhang & Junliang Liu & Yusuke Sato & Maria Politi & Matthew E. Reish & Rebekah Greenwood & Noah Depner & Jiyoon Min & Rama, 2025. "IvoryOS: an interoperable web interface for orchestrating Python-based self-driving laboratories," Nature Communications, Nature, vol. 16(1), pages 1-8, December.
13. Chen, Tiansheng & Kang, Yanjie & Yan, Pengbo & Yuan, Yuan & Feng, Haoyang & Wang, Junhao & Zhai, Houzhong & Zha, Yuting & Zhou, Yuan & Tian, Gengyuan & Wang, Yangle, 2024. "Supercritical carbon dioxide critical flow model based on a physics-informed neural network," Energy, Elsevier, vol. 313(C).
14. Joshua W. Sin & Siu Lun Chau & Ryan P. Burwood & Kurt Püntener & Raphael Bigler & Philippe Schwaller, 2025. "Highly parallel optimisation of chemical reactions through automation and machine intelligence," Nature Communications, Nature, vol. 16(1), pages 1-13, December.
15. Gang Wang & Shinya Mine & Duotian Chen & Yuan Jing & Kah Wei Ting & Taichi Yamaguchi & Motoshi Takao & Zen Maeno & Ichigaku Takigawa & Koichi Matsushita & Ken-ichi Shimizu & Takashi Toyao, 2023. "Accelerated discovery of multi-elemental reverse water-gas shift catalysts using extrapolative machine learning approach," Nature Communications, Nature, vol. 14(1), pages 1-12, December.
16. Anya Shchetkina, 2025. "Blind Targeting: Personalization under Third-Party Privacy Constraints," Papers 2507.05175, arXiv.org.
17. Ana Laura Dias & Latimah Bustillo & Tiago Rodrigues, 2023. "Limitations of representation learning in small molecule property prediction," Nature Communications, Nature, vol. 14(1), pages 1-2, December.
18. Artem I. Leonov & Alexander J. S. Hammer & Slawomir Lach & S. Hessam M. Mehr & Dario Caramelli & Davide Angelone & Aamir Khan & Steven O’Sullivan & Matthew Craven & Liam Wilbraham & Leroy Cronin, 2024. "An integrated self-optimizing programmable chemical synthesis and reaction engine," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
19. Zi-Jing Zhang & Shu-Wen Li & João C. A. Oliveira & Yanjun Li & Xinran Chen & Shuo-Qing Zhang & Li-Cheng Xu & Torben Rogge & Xin Hong & Lutz Ackermann, 2023. "Data-driven design of new chiral carboxylic acid for construction of indoles with C-central and C–N axial chirality via cobalt catalysis," Nature Communications, Nature, vol. 14(1), pages 1-9, December.
20. Xiaoqian Wang & Yang Huang & Xiaoyu Xie & Yan Liu & Ziyu Huo & Maverick Lin & Hongliang Xin & Rong Tong, 2023. "Bayesian-optimization-assisted discovery of stereoselective aluminum complexes for ring-opening polymerization of racemic lactide," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
21. Zichuang Li & Mingxin Zhang & Xiaozhi Su & Yangfan Lu & Jiang Li & Qing Zhang & Wenqian Li & Kailong Qian & Xiaojun Lu & Bo Dai & Hideo Hosono & Yanpeng Qi & Miao Xu & Renzhong Tai & Jie-Sheng Chen & , 2025. "Machine learning-assisted Ru-N bond regulation for ammonia synthesis," Nature Communications, Nature, vol. 16(1), pages 1-11, December.
22. Wenhao Gao & Priyanka Raghavan & Connor W. Coley, 2022. "Autonomous platforms for data-driven organic synthesis," Nature Communications, Nature, vol. 13(1), pages 1-4, December.
23. Zhenxing Wang & Yunjun Yu & Kallol Roy & Cheng Gao & Lei Huang, 2023. "The Application of Machine Learning: Controlling the Preparation of Environmental Materials and Carbon Neutrality," IJERPH, MDPI, vol. 20(3), pages 1-4, January.
24. Naoki Noto & Ryuga Kunisada & Tabea Rohlfs & Manami Hayashi & Ryosuke Kojima & Olga García Mancheño & Takeshi Yanai & Susumu Saito, 2025. "Transfer learning across different photocatalytic organic reactions," Nature Communications, Nature, vol. 16(1), pages 1-11, December.
25. Jiaru Bai & Sebastian Mosbach & Connor J. Taylor & Dogancan Karan & Kok Foong Lee & Simon D. Rihm & Jethro Akroyd & Alexei A. Lapkin & Markus Kraft, 2024. "A dynamic knowledge graph approach to distributed self-driving laboratories," Nature Communications, Nature, vol. 15(1), pages 1-14, December.
26. Haowen Zhong & Yilan Liu & Haibin Sun & Yuru Liu & Rentao Zhang & Baochen Li & Yi Yang & Yuqing Huang & Fei Yang & Frankie S. Mak & Klement Foo & Sen Lin & Tianshu Yu & Peng Wang & Xiaoxue Wang, 2025. "Towards global reaction feasibility and robustness prediction with high throughput data and bayesian deep learning," Nature Communications, Nature, vol. 16(1), pages 1-11, December.
27. Ka Lu & Pan-Pan Zhou & Yong-Qiang Tu & Fu-Min Zhang & Xiao-Ming Zhang & Kai Li & Kun Fang & Yun-Peng Wang & Zi-Hao Li & Jia-Qi Li, 2025. "In-depth insight into structure-reactivity/regioselectivity relationship of Lewis acid catalyzed cascade 4πe-cyclization/dicycloexpansion reaction," Nature Communications, Nature, vol. 16(1), pages 1-8, December.