Special Topics

National Science Open

Special Topic: AI for Chemistry

Jin Zhang (Guest Editor)

This Special Topic covers recent advances in AI for Chemistry, including the challenges, opportunities, and future directions in this field.

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Open Access

REVIEW

Transforming organic chemistry research paradigms: Moving from manual efforts to the intersection of automation and artificial intelligence

Chengchun Liu, Yuntian Chen and Fanyang Mo

Published online: 02 November 2023

DOI: https://doi.org/10.1360/nso/20230037

Open Access

REVIEW

Artificial intelligence for the understanding of electrolyte chemistry and electrode interface in lithium battery

Yawei Chen, Yue Liu, Zixu He, Liang Xu, Peiping Yu, Qintao Sun, Wanxia Li, Yulin Jie, Ruiguo Cao, Tao Cheng and Shuhong Jiao

Published online: 19 December 2023

DOI: https://doi.org/10.1360/nso/20230039

Open Access

RESEARCH ARTICLE

Semantic knowledge graph as a companion for catalyst recommendation

Zhiying Zhang, Shengming Ma, Shisheng Zheng, Zhiwei Nie, Bingxu Wang, Kai Lei, Shunning Li and Feng Pan

Published online: 06 February 2024

DOI: https://doi.org/10.1360/nso/20230040

Open Access

RESEARCH ARTICLE

MBenes-supported single-atom catalysts for oxygen reduction and oxygen evolution reactions by first-principles study and machine learning

Erpeng Wang, Guanjie Wang, Jian Zhou and Zhimei Sun

Published online: 01 February 2024

DOI: https://doi.org/10.1360/nso/20230043

Open Access

RESEARCH ARTICLE

A machine-learning-enabled approach for bridging multiscale simulations of CNTs/PDMS composites

Lingjie Yu, Chao Zhi, Zhiyuan Sun, Hao Guo, Jianglong Chen, Hanrui Dong, Mengqiu Zhu and Xiaonan Wang

Published online: 01 February 2024

DOI: https://doi.org/10.1360/nso/20230055

Open Access

RESEARCH ARTICLE

Synergistic application of molecular docking and machine learning for improved binding pose

Yaqi Li, Hongrui Lin, He Yang, Yannan Yuan, Rongfeng Zou, Gengmo Zhou, Linfeng Zhang and Hang Zheng

Published online: 08 March 2024

DOI: https://doi.org/10.1360/nso/20230058

Open Access

RESEARCH ARTICLE

Constructing machine learning potential for metal nanoparticles of varying sizes via basin-hoping Monte Carlo and active learning

Fu-Qiang Gong, Ke Xiong and Jun Cheng

Published online: 20 March 2024

DOI: https://doi.org/10.1360/nso/20230088

Open Access

GUEST EDITORIAL

Artificial intelligence is empowering chemistry research

Shanshan Wang and Jin Zhang

Published online: 20 March 2024

DOI: https://doi.org/10.1360/nso/20240008