Citation: Yifan Liu, Haonan Peng. AI-Assisted New Era in Chemistry: A Review of the Application and Development of Artificial Intelligence in Chemistry[J]. University Chemistry, ;2025, 40(7): 189-199. doi: 10.12461/PKU.DXHX202405182 shu

AI-Assisted New Era in Chemistry: A Review of the Application and Development of Artificial Intelligence in Chemistry

Yifan Liu ,
Haonan Peng ^,

School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710119, China

Corresponding author: Haonan Peng, phn@snnu.edu.cn
Received Date: 27 May 2024
Revised Date: 14 September 2024

This paper explores the application of artificial intelligence (AI) in the field of chemistry and the revolutionary changes it brings. By leveraging AI's powerful data analysis and pattern recognition capabilities, it is transforming traditional chemical research methodologies, achieving breakthroughs in areas ranging from molecular synthesis to drug discovery. Specific case studies illustrate AI’s role in accelerating the discovery of new materials, enabling autonomous chemical laboratory operations, and advancing personalized chemistry education. Additionally, AI’s applications in environmental and green chemistry demonstrate its potential in pollutant behavior analysis and the development of new energy technologies. The paper emphasizes the importance of interdisciplinary collaboration, data sharing, and the introduction of AI courses to fully harness AI's potential in chemistry, thereby advancing scientific research.
- Artificial Intelligence,
- Chemistry,
- Education,
- Synthetic Chemistry,
- Green Chemistry
1. [1]
  Baum, Z. J.; Yu, X.; Ayala, P. Y.; Zhao, Y.; Watkins, S. P.; Zhou, Q. J. Chem. Inf. Model. 2021, 61 (7), 3197.
2. [2]
  Zhu, Q.; Zhang, F.; Huang, Y.; Xiao, H.; Zhao, L.; Zhang, X.; Song, T.; Tang, X.; Li, X.; He, G. Natl. Sci. Rev. 2022, 9 (10), nwac190.
3. [3]
  Walters, W. P.; Murcko, M. Nat. Biotechnol. 2020, 38 (2), 143.
4. [4]
  de Almeida, A. F.; Moreira, R.; Rodrigues, T. Nat. Rev. Chem. 2019, 3 (10), 589.
5. [5]
  Jie, J.; Hu, Z.; Qian, G.; Weng, M.; Li, S.; Li, S.; Hu, M.; Chen, D.; Xiao, W.; Zheng, J. Sci. Bull. 2019, 64 (9), 612.
6. [6]
  Boiko, D. A.; MacKnight, R.; Kline, B.; Gomes, G. Nature 2023, 624 (7992), 570.
7. [7]
  Zhu, Q.; Huang, Y.; Zhou, D.; Zhao, L.; Guo, L.; Yang, R.; Sun, Z.; Luo, M.; Zhang, F.; Xiao, H.; et al. Nat. Synth. 2024, 3 (3), 319.
8. [8]
  Liu, Z. H.; Liu, Y. X.; Yang, Y. L.; Li, J. F. ACS Appl. Mater. Interfaces 2023, 15 (25), 31049.
9. [9]
  Hock, F. J.; Pugsley, M. K. Drug Discovery and Evaluation: Safety and Pharmacokinetic Assays, 3rd ed.; Springer International Publishing: Cham, Switzerland, 2023.
10. [10]
  Smalley, E. Nat. Biotechnol. 2017, 35 (7), 604.
11. [11]
  Schneider, P.; Walters, W. P.; Plowright, A. T.; Sieroka, N.; Listgarten, J.; Goodnow Jr, R. A.; Fisher, J.; Jansen, J. M.; Duca, J. S.; Rush, T. S. Nat. Rev. Drug Discov. 2020, 19 (5), 353.
12. [12]
  Smith, G. F. Methods Mol. Biol. 2022, 2390, 483.
13. [13]
  Lin, Y.; Zhang, Z.; Mahjour, B.; Wang, D.; Zhang, R.; Shim, E.; McGrath, A.; Shen, Y.; Brugger, N.; Turnbull, R.; et al. Nat. Commun. 2021, 12, 7327.
14. [14]
  Chan, H. S.; Shan, H.; Dahoun, T.; Vogel, H.; Yuan, S. Trends Pharmacol. Sci. 2019, 40 (8), 592.
15. [15]
  Asha, P.; Natrayan, L.; Geetha, B.; Beulah, J. R.; Sumathy, R.; Varalakshmi, G.; Neelakandan, S. Environ. Res. 2022, 205, 112574.
16. [16]
17. [17]
  Kamkar, M.; Leonard, K. C.; Ferrer, I.; Loo, S. C. J.; Biddinger, E. J.; Brady, D.; Carrier, D. J.; Gathergood, N.; Han, H.; Hermans, I. ACS Sustain. Chem. Eng. 2024, 12, 2924.
18. [18]
  Hao, K. MIT Technol. Rev. 2019, 123 (1), 1.
19. [19]
  Alasadi, E. A.; Baiz, C. R. J. Chem. Educ. 2023, 100 (8), 2965.
20. [20]
  Holotescu, C.; Grosseck, G. Brain-Broad Res. Artl. 2018, 9, 99.
21. [21]
22. [22]
  Volk, A. A.; Epps, R. W.; Abolhasani, M. Adv. Mater. 2021, 33 (4), 2004495.
23. [23]
  Mehr, S. H. M.; Craven, M.; Leonov, A. I.; Keenan, G.; Cronin, L. Science 2020, 370 (6512), 101.
24. [24]
  Burger, B.; Maffettone, P. M.; Gusev, V. V.; Aitchison, C. M.; Bai, Y.; Wang, X.; Li, X.; Alston, B. M.; Li, B.; Clowes, R. A. Nature 2020, 583 (7815), 237.
1. [1]
  Meirong Cui , Mo Xie , Jie Chao . Design and Reflections on the Integration of Artificial Intelligence in Physical Chemistry Laboratory Courses. University Chemistry, 2025, 40(5): 291-300. doi: 10.12461/PKU.DXHX202412015
2. [2]
  Wanping Chen . Preliminary Exploration of the Chemistry Curriculum Content Selection for Science Education Major. University Chemistry, 2025, 40(3): 251-258. doi: 10.12461/PKU.DXHX202405065
3. [3]
  Zijian Zhao , Yanxin Shi , Shicheng Li , Wenhong Ruan , Fang Zhu , Jijun Jiang . A New Exploration of the Preparation of Polyacrylic Acid by Free Radical Polymerization Based on the Concept of Green Chemistry. University Chemistry, 2024, 39(5): 315-324. doi: 10.3866/PKU.DXHX202311094
4. [4]
  Jihua Deng , Xinshi Wu , Dichang Zhong . Exploration of Green Teaching and Ideological and Political Education in Chemical Experiment of “Preparation of Ammonium Ferrous Sulfate”. University Chemistry, 2024, 39(10): 325-329. doi: 10.12461/PKU.DXHX202405046
5. [5]
  Ying Zhang , Fang Ge , Zhimin Luo . AI-Driven Biochemical Teaching Research: Predicting the Functional Effects of Gene Mutations. University Chemistry, 2025, 40(3): 277-284. doi: 10.12461/PKU.DXHX202412104
6. [6]
  Qian Shao , Jiajing Tan , Yongmei Chen , Jiyue Jing , Zhuo Wang . Exploration and Practice on the Management of Extracurricular Innovation Laboratories in Chemistry. University Chemistry, 2024, 39(4): 19-25. doi: 10.3866/PKU.DXHX202310119
7. [7]
  Wei Tan , Feng Shi . Cultivation of Scientific Research Innovation Abilities in Chemistry Graduate Students at Local Universities. University Chemistry, 2024, 39(6): 23-28. doi: 10.3866/PKU.DXHX202311098
8. [8]
  Yan Zhao , Weiping Luo , Haoran Liu , Yongqing Kuang , Zhaoyang Wu , Weijun Yang , Yongjun Li , Dongcai Guo . Construction and Practice of the Chemistry and Chemical Engineering Experimental Teaching Center of Hunan University. University Chemistry, 2024, 39(7): 147-152. doi: 10.12461/PKU.DXHX202405059
9. [9]
  Xia Gao , Huibin Pan , Chengfang Qiao , Fengying Chen , Jun Wang , Qian Liu . Teaching Reform and Practice of Chemistry Comprehensive Experiment Course under Professional Certification Background. University Chemistry, 2024, 39(10): 195-202. doi: 10.12461/PKU.DXHX202401078
10. [10]
  Chao Zheng , Xuxu Zheng . Problems and Countermeasures of Ideological and Political Practice in Public Basic Course University Chemistry. University Chemistry, 2025, 40(4): 195-199. doi: 10.12461/PKU.DXHX202405194
11. [11]
  Wei Zhang , Kunying Xing , Wei Li , Yan Geng , Bo Tang . Construction and Practice of National Experimental Teaching Demonstration Center of Chemistry (Shandong Normal University). University Chemistry, 2024, 39(7): 20-25. doi: 10.12461/PKU.DXHX202404059
12. [12]
  Suqing Shi , Anyang Li , Yuan He , Jianli Li , Xinjun Luan . Exploration and Practice of the “Progressive” Integrated Training Mode for Innovative Chemistry Talents at Comprehensive Universities in Western China. University Chemistry, 2024, 39(6): 42-49. doi: 10.3866/PKU.DXHX202402009
13. [13]
  Li Zhou , Dongyan Tang , Yunchen Du . Focusing on the Cultivation of Outstanding Talents: A “Five in One” Approach to Promoting the Construction of Chemical Experimental and Practical Teaching System. University Chemistry, 2024, 39(7): 121-128. doi: 10.12461/PKU.DXHX202405037
14. [14]
  Tingting Yu , Si Chen , Lianglong Sun , Tongtong Shi , Kai Sun , Xin Wang . Comprehensive Experimental Design for the Photochemical Synthesis, Analysis, and Characterization of Difluoropyrroles. University Chemistry, 2024, 39(11): 196-203. doi: 10.3866/PKU.DXHX202401022
15. [15]
  Zihan Lin , Wanzhen Lin , Fa-Jie Chen . Electrochemical Modifications of Native Peptides. University Chemistry, 2025, 40(3): 318-327. doi: 10.12461/PKU.DXHX202406089
16. [16]
  Yinuo Wang , Siran Wang , Yilong Zhao , Dazhen Xu . Selective Synthesis of Diarylmethyl Anilines and Triarylmethanes via Multicomponent Reactions: Introduce a Comprehensive Experiment of Organic Chemistry. University Chemistry, 2024, 39(8): 324-330. doi: 10.3866/PKU.DXHX202401063
17. [17]
  Yihao Zhao , Jitian Rao , Jie Han . Synthesis and Photochromic Properties of 3,3-Diphenyl-3H-Naphthopyran: Design and Teaching Practice of a Comprehensive Organic Experiment. University Chemistry, 2024, 39(10): 149-155. doi: 10.3866/PKU.DXHX202402050
18. [18]
  Yongjian Zhang , Fangling Gao , Hong Yan , Keyin Ye . Electrochemical Transformation of Organosulfur Compounds. University Chemistry, 2025, 40(5): 311-317. doi: 10.12461/PKU.DXHX202407035
19. [19]
  Xue Dong , Xiaofu Sun , Shuaiqiang Jia , Shitao Han , Dawei Zhou , Ting Yao , Min Wang , Minghui Fang , Haihong Wu , Buxing Han . 碳修饰的铜催化剂实现安培级电流电化学还原CO₂制C₂₊产物. Acta Physico-Chimica Sinica, 2025, 41(3): 2404012-. doi: 10.3866/PKU.WHXB202404012
20. [20]
  Feng Han , Fuxian Wan , Ying Li , Congcong Zhang , Yuanhong Zhang , Chengxia Miao . Comprehensive Organic Chemistry Experiment: Phosphotungstic Acid-Catalyzed Direct Conversion of Triphenylmethanol for the Synthesis of Oxime Ethers. University Chemistry, 2025, 40(3): 342-348. doi: 10.12461/PKU.DXHX202405181

Get Citation

PDF

XML

Metrics

PDF Downloads(1)
Abstract views(29)
HTML views(8)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142