机器学习在化学领域中的应用

doi:10.12461/PKU.DXHX202404151

Abstract

Abstract: Driven by advancements in computer science and technology, machine learning has emerged as a powerful tool in chemical research. This paper begins by introducing the basic concepts of machine learning, followed by an exploration of its four key applications in the field of chemistry: predicting synthetic pathways in organic total synthesis; conducting efficient sampling and reconstruction of potential energy surfaces in atomic simulations; revealing reaction pathways and screening catalysts in heterogeneous catalysis design; and processing and interpreting signals in nuclear magnetic resonance spectroscopy. Additionally, the concept of the robotic chemist is introduced, illustrating the potential of integrating machine learning with automation technologies. Finally, the paper discusses the future prospects of machine learning in chemical research, highlighting its potential transformative impacts.

Key words: Machine learning, Deep learning, Robot chemist

Siyuan Zhang, Zhicheng Zhang, Rongjin Li. Applications of Machine Learning in Chemistry[J].University Chemistry, 2025, 40(1): 206-218.

References

[1] Sarker, I. H. SN Comput. Sci. 2021, 2, 160.
[2] Moen, E.; Bannon, D.; Kudo, T.; Graf, W.; Covert, M.; Van Valen, D. Nat. Meth. 2019, 16, 1233.
[3] Madanian, S.; Chen, T.; Adeleye, O.; Templeton, J. M.; Poellabauer, C.; Parry, D.; Schneider, S. L. Intell. Syst. Appl. 2023, 20, 200266.
[4] 刘小平, 刘耀虎, 郑企雨, 朱相丽. 化学通报, 2023, 86, 748.
[5] 孙婕, 李子昊, 张书宇. 上海交通大学学报, 2023, 57, 1231.
[6] Jumper, J.; Evans, R.; Pritzel, A.; Green, T.; Figurnov, M.; Ronneberger, O.; Tunyasuvunakool, K.; Bates, R.; Žídek, A.; Potapenko, A.; et al. Nature 2021, 596, 583.
[7] Yano, J.; Gaffney, K. J.; Gregoire, J.; Hung, L.; Ourmazd, A.; Schrier, J.; Sethian, J. A.; Toma, F. M. Nat. Rev. Chem. 2022, 6, 357.
[8] Holme, T. A.; Luxford, C. J.; Brandriet, A. J. Chem. Educ. 2015, 92, 1477.
[9] Langer, M. F.; Goeßmann, A.; Rupp, M. npj Comput. Mater. 2022, 8, 41.
[10] Weininger, D. J. Chem. Inf. Comput. Sci. 1988, 28, 31.
[11] Heller, S. R.; Mcnaught, A.; Pletnev, I.; Stein, S.; Tchekhovskoi, D. J. Cheminf. 2015, 7, 23.
[12] Rogers, D.; Hahn, M. J. Chem. Inf. Model. 2010, 50, 742.
[13] Behler, J. J. Chem. Phys. 2011, 134, 074106.
[14] Bartók, A. P.; Kondor, R.; Csányi, G. Phys. Rev. B 2013, 87, 184115.
[15] Wolpert, D. H. Neural Comput. 1996, 8, 1341.
[16] Wolpert, D. H.; Macready, W. G. IEEE Trans. Evol. Comput. 1997, 1, 67.
[17] Williams, W. L.; Zeng, L.; Gensch, T.; Sigman, M. S.; Doyle, A. G.; Anslyn, E. V. ACS Cent. Sci. 2021, 7, 1622.
[18] Corey, E. J.; Wipke, W. T. Science 1969, 166, 178.
[19] Pensak, D. A.; Corey, E. J. LHASA—Logic and Heuristics Applied to Synthetic Analysis. In Computer-Assisted Organic Synthesis; Wipke, W. T., Howe, W. J. Eds.; American Chemical Society: Washington, DC, USA, 1977; pp. 1-32.
[20] Szymkuć, S.; Gajewska, E. P.; Klucznik, T.; Molga, K.; Dittwald, P.; Startek, M.; Bajczyk, M.; Grzybowski, B. A. Angew. Chem. Int. Ed. 2016, 55, 5904.
[21] Klucznik, T.; Mikulak-Klucznik, B.; Mccormack, M. P.; Lima, H.; Szymkuć, S.; Bhowmick, M.; Molga, K.; Zhou, Y.; Rickershauser, L.; Gajewska, E. P.; et al. Chem. 2018, 4, 522.
[22] Kowalik, M.; Gothard, C. M.; Drews, A. M.; Gothard, N. A.; Weckiewicz, A.; Fuller, P. E.; Grzybowski, B. A.; Bishop, K. J. M. Angew. Chem. Int. Ed. 2012, 51, 7928.
[23] Beker, W.; Gajewska, E. P.; Badowski, T.; Grzybowski, B. A. Angew. Chem. Int. Ed. 2019, 58, 4515.
[24] Badowski, T.; Gajewska, E. P.; Molga, K.; Grzybowski, B. A. Angew. Chem. Int. Ed. 2020, 59, 725.
[25] 刘伊迪, 杨骐, 李遥, 张龙, 罗三中. 有机化学, 2020, 40, 3812.
[26] Coley, C. W.; Thomas, D. A.; Lummiss, J. a. M.; Jaworski, J. N.; Breen, C. P.; Schultz, V.; Hart, T.; Fishman, J. S.; Rogers, L.; Gao, H.; et al. Science 2019, 365, eaax1566.
[27] Koch, M.; Duigou, T.; Faulon, J.-L. ACS Synth. Biol. 2020, 9, 157.
[28] Delépine, B.; Duigou, T.; Carbonell, P.; Faulon, J.-L. Metab. Eng. 2018, 45, 158.
[29] Finnigan, W.; Hepworth, L. J.; Flitsch, S. L.; Turner, N. J. Nat. Catal. 2021, 4, 98.
[30] Genheden, S.; Thakkar, A.; Chadimová, V.; Reymond, J.-L.; Engkvist, O.; Bjerrum, E. J. Cheminf. 2020, 12, 70.
[31] Schwaller, P.; Petraglia, R.; Zullo, V.; Nair, V. H.; Haeuselmann, R. A.; Pisoni, R.; Bekas, C.; Iuliano, A.; Laino, T. Chem. Sci. 2020, 11, 3316.
[32] Probst, D.; Manica, M.; Nana Teukam, Y. G.; Castrogiovanni, A.; Paratore, F.; Laino, T. Nat. Commun. 2022, 13, 964.
[33] Zheng, S.; Zeng, T.; Li, C.; Chen, B.; Coley, C. W.; Yang, Y.; Wu, R. Nat. Commun. 2022, 13, 3342.
[34] Yang, L.-C.; Zhu, L.-J.; Zhang, S.-Q.; Hong, X. Chin. J. Chem. 2022, 40, 2106.
[35] Mikulak-Klucznik, B.; Gołębiowska, P.; Bayly, A. A.; Popik, O.; Klucznik, T.; Szymkuć, S.; Gajewska, E. P.; Dittwald, P.; Staszewska-Krajewska O.; Beker W.; et al. Nature 2020, 588, 83.
[36] 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.
[37] Wołos, A.; Koszelewski, D.; Roszak, R.; Szymkuć, S.; Moskal, M.; Ostaszewski, R.; Herrera, B. T.; Maier, J. M.; Brezicki, G.; Samuel, J.; et al. Nature 2022, 604, 668.
[38] Lin, Y.; Zhang, R.; Wang, D.; Cernak, T. Science 2023, 379, 453.
[39] Kreutter, D.; Reymond, J.-L. Chem. Sci. 2023, 14, 9959.
[40] Levin, I.; Liu M.; Voigt, C. A.; Coley, C. W. Nat. Commun. 2022, 13, 7747.
[41] Klucznik, T.; Syntrivanis, L.-D.; Baś, S.; Mikulak-Klucznik, B.; Moskal, M.; Szymkuć, S.; Mlynarski, J.; Gadina, L.; Beker, W.; Burke, M. D.; et al. Nature 2024, 625, 508.
[42] Hollingsworth, S. A.; Dror, R. O. Neuron 2018, 99, 1129.
[43] Ciccotti, G.; Dellago, C.; Ferrario, M.; Hernández, E. R.; Tuckerman, M. E. Eur. Phys. J. B 2022, 95, 3.
[44] Han, J.; Chen, Y.; Wang, J.; Zhang, G.; Wang, H. Int. J. Adv. Manuf. Tech. 2022, 122, 1195.
[45] Wu, X.; Xu, L.-Y.; Li, E.-M.; Dong, G. Chem. Biol. Drug. Des. 2022, 99, 789.
[46] Groß, A.; Sakong, S. Chem. Rev. 2022, 122, 10746.
[47] Paquet, E.; Viktor, H. L. Adv. Chem. 2018, 2018, 9839641.
[48] Van Gunsteren, W. F.; Daura, X.; Hansen, N.; Mark, A. E.; Oostenbrink, C.; Riniker, S.; Smith, L. J. Angew. Chem. Int. Ed. 2018, 57, 884.
[49] Mardirossian, N.; Head-Gordon, M. Mol. Phys. 2017, 115, 2315.
[50] Blank, T. B.; Brown, S. D.; Calhoun, A. W.; Doren, D. J. J. Chem. Phys. 1995, 103, 4129.
[51] Behler, J.; Parrinello, M. Phys. Rev. Lett. 2007, 98, 146401.
[52] Kocer, E.; Ko, T. W.; Behler, J. Annu. Rev. Phys. Chem. 2022, 73, 163.
[53] Behler, J. Chem. Rev. 2021, 121, 10037.
[54] 周佳. 大学化学, 2024, 39 (3), 351.
[55] Tokita, A. M.; Behler, J. J. Chem. Phys. 2023, 159, 121501.
[56] Gassner, H.; Probst, M.; Lauenstein, A.; Hermansson, K. J. Phys. Chem. 1998, 102, 4596.
[57] Lorenz, S.; Groß, A.; Scheffler, M. Chem. Phys. Lett. 2004, 395, 210.
[58] Manzhos, S.; Carrington, T., Jr. J. Chem. Phys. 2007, 127, 014103.
[59] Artrith, N.; Morawietz, T.; Behler, J. Phys. Rev. B 2011, 83, 153101.
[60] Jose, K. V. J.; Artrith, N.; Behler, J. J. Chem. Phys. 2012, 136, 194111.
[61] Jiang, B.; Guo, H. J. Chem. Phys. 2013, 139, 054112.
[62] Ghasemi, S. A.; Hofstetter, A.; Saha, S.; Goedecker, S. Phys. Rev. B 2015, 92, 045131.
[63] Yao, K.; Herr, J. E.; Brown, S. N.; Parkhill, J. J. Phys. Chem. Lett. 2017, 8, 2689.
[64] Schütt, K. T.; Arbabzadah, F.; Chmiela, S.; Müller, K. R.; Tkatchenko, A. Nat. Commun. 2017, 8, 13890.
[65] Smith, J. S.; Isayev, O.; Roitberg, A. E. Chem. Sci. 2017, 8, 3192.
[66] Schütt, K. T.; Kindermans, P.-J.; Sauceda, H. E.; Chmiela, S.; Tkatchenko, A.; Müller, K.-R. Schnet: A Continuous-Filter Convolutional Neural Network for Modeling Quantum Interactions. In NIPS'17, Proceedings of the 31st International Conference on Neural Information Processing Systems, Long Beach, California, USA, Dec 4-9, 2017; Ulrike, v. L., PictureIsabelle G., PictureSamy B., PictureHanna W., PictureRob F., Eds.; Curran Associates Inc.: Long Beach, 2017.
[67] Zhang, L.; Han, J.; Wang, H.; Car, R.; E. W. Phys. Rev. Lett. 2018, 120, 143001.
[68] Yao, K.; Herr, J. E.; Toth, D. W.; Mckintyre, R.; Parkhill, J. Chem. Sci. 2018, 9, 2261.
[69] Lubbers, N.; Smith, J. S.; Barros, K. J. Chem. Phys. 2018, 148, 241715.
[70] Zhang, Y.; Hu, C.; Jiang, B. J. Phys. Chem. Lett. 2019, 10, 4962.
[71] Zubatyuk, R.; Smith, J. S.; Leszczynski, J.; Isayev, O. Sci. Adv. 2019, 5, eaav6490.
[72] Unke, O. T.; Meuwly, M. J. Chem. Theory Comput. 2019, 15, 3678.
[73] Glick, Z.; Metcalf, D.; Koutsoukas, A.; Spronk, S.; Cheney, D.; Sherrill, D. J. Chem. Phys. 2020, 153, 044112.
[74] Liu, M.; Kitchin, J. R. J. Phys. Chem. C 2020, 124, 17811.
[75] Xie, X.; Persson, K. A.; Small, D. W. J. Chem. Theory Comput. 2020, 16, 4256.
[76] Metcalf, D. P.; Jiang, A.; Spronk, S. A.; Cheney, D. L.; Sherrill, C. D. J. Chem. Inf. Model. 2021, 61, 115.
[77] Ko, T. W.; Finkler, J. A.; Goedecker, S.; Behler, J. Nat. Commun. 2021, 12, 398.
[78] Zubatiuk, T.; Isayev, O. Acc. Chem. Res. 2021, 54, 1575.
[79] Symons, B. C. B.; Bane, M. K.; Popelier, P. L. A. J. Chem. Theory Comput. 2021, 17, 7043.
[80] Zhang, L.; Wang, H.; Muniz, M. C.; Panagiotopoulos, A. Z.; Car, R.; E, W. J. Chem. Phys. 2022, 156, 124107.
[81] Jacobson, L. D.; Stevenson, J. M.; Ramezanghorbani, F.; Ghoreishi, D.; Leswing, K.; Harder, E. D.; Abel, R. J. Chem. Theory Comput. 2022, 18, 2354.
[82] Batzner, S.; Musaelian, A.; Sun, L.; Geiger, M.; Mailoa, J. P.; Kornbluth, M.; Molinari, N.; Smidt, T. E.; Kozinsky, B. Nat. Commun. 2022, 13, 2453.
[83] Mou, T.; Pillai, H. S.; Wang, S.; Wan, M.; Han, X.; Schweitzer, N. M.; Che, F.; Xin, H. Nat. Catal. 2023, 6, 122.
[84] Gupta, U.; Vlachos, D. G. J. Chem. Inf. Model. 2021, 61, 3431.
[85] Rangarajan, S.; Bhan, A.; Daoutidis, P. Comput. Chem. Eng. 2012, 45, 114.
[86] Margraf, J. T.; Reuter, K. ACS Omega 2019, 4, 3370.
[87] Susnow, R. G.; Dean, A. M.; Green, W. H.; Peczak, P.; Broadbelt, L. J. J. Phys. Chem. 1997, 101, 3731.
[88] Gao, C. W.; Allen, J. W.; Green, W. H.; West, R. H. Comput. Phys. Commun. 2016, 203, 212.
[89] Goldsmith, C. F.; West, R. H. J. Phys. Chem. C 2017, 121, 9970.
[90] Zhang, X.-J.; Liu, Z.-P. Phys. Chem. Chem. Phys. 2015, 17, 2757.
[91] Kang, P.-L.; Shang, C.; Liu, Z.-P. J. Am. Chem. Soc. 2019, 141, 20525.
[92] Shi, Y.-F.; Kang, P.-L.; Shang, C.; Liu, Z.-P. J. Am. Chem. Soc. 2022, 144, 13401.
[93] Del Cueto M.; Zhou, X.; Zhou, L.; Zhang, Y.; Jiang, B.; Guo, H. J. Phys. Chem. C 2020, 124, 5174.
[94] Lee, E. M. Y.; Ludwig, T.; Yu, B.; Singh, A. R.; Gygi, F.; Nørskov, J. K.; De Pablo, J. J. J. Phys. Chem. Lett. 2021, 12, 2954.
[95] Calegari Andrade, M. F.; Ko, H.-Y.; Zhang, L.; Car, R.; Selloni, A. Chem. Sci. 2020, 11, 2335.
[96] Hu, C.; Zhang, Y.; Jiang, B. J. Phys. Chem. C 2020, 124, 23190.
[97] Rice, P. S.; Liu, Z.-P.; Hu, P. J Phys. Chem. Lett. 2021, 12, 10637.
[98] 宗宇杨, 李俊辉, 朱向东, 单光存, 马汝广. 上海大学学报(自然科学版), 2023, 29, 859.
[99] Zhong, M.; Tran, K.; Min, Y.; Wang, C.; Wang, Z.; Dinh, C.-T.; De Luna, P.; Yu, Z.; Rasouli, A. S.; Brodersen, P.; et al. Nature 2020, 581, 178.
[100] Tran, K.; Ulissi, Z. W. Nat. Catal. 2018, 1, 696.
[101] Li, Z.; Achenie, L. E. K.; Xin, H. ACS Catal. 2020, 10, 4377.
[102] Andersen, M.; Levchenko, S. V.; Scheffler, M.; Reuter, K. ACS Catal. 2019, 9, 2752.
[103] Bartel, C. J.; Sutton, C.; Goldsmith, B. R.; Ouyang, R.; Musgrave, C. B.; Ghiringhelli, L. M.; Scheffler, M. Sci. Adv. 2019, 5, eaav0693.
[104] Xu, W.; Andersen, M.; Reuter, K. ACS Catal. 2021, 11, 734.
[105] Jiang, C.; Song, H.; Sun, G.; Chang, X.; Zhen, S.; Wu, S.; Zhao, Z.-J.; Gong, J. Angew. Chem. Int. Ed. 2022, 61, e202206758.
[106] Zhai, S.; Xie, H.; Cui, P.; Guan, D.; Wang, J.; Zhao, S.; Chen, B.; Song, Y.; Shao, Z.; Ni, M. Nat. Energy 2022, 7, 866.
[107] Esterhuizen, J. A.; Goldsmith, B. R.; Linic, S. Chem. Catal. 2021, 1, 923.
[108] Qu, X.; Huang, Y.; Lu, H.; Qiu, T.; Guo, D.; Agback, T.; Orekhov, V.; Chen, Z. Angew. Chem. Int. Ed. 2020, 59, 10297.
[109] Hansen, D. F. J. Biomol. NMR 2019, 73, 577.
[110] Luo, J.; Zeng, Q.; Wu, K.; Lin, Y. J. Magn. Reson. 2020, 317, 106772.
[111] Li, D.-W.; Hansen, A. L.; Yuan, C.; Bruschweiler-Li, L.; Brüschweiler, R. Nat. Commun. 2021, 12, 5229.
[112] Karunanithy, G.; Mackenzie, H. W.; Hansen, D. F. J. Am. Chem. Soc. 2021, 143, 16935.
[113] Wu, K.; Luo, J.; Zeng, Q.; Dong, X.; Chen, J.; Zhan, C.; Chen, Z.; Lin, Y. Anal. Chem. 2021, 93, 1377.
[114] Zheng, X.; Yang, Z.; Yang, C.; Shi, X.; Luo, Y.; Luo, J.; Zeng, Q.; Lin, Y.; Chen, Z. J. Phys. Chem. Lett. 2022, 13, 2101.
[115] Yang, Z.; Zheng, X.; Gao, X.; Zeng, Q.; Yang, C.; Luo, J.; Zhan, C.; Lin, Y. J. Phys. Chem. Lett. 2023, 14, 3397.
[116] Wilkins, C. L.; Isenhour, T. L. Anal. Chem. 1975, 47, 1849.
[117] Wilkins, C. L.; Brunner, T. R. Anal. Chem. 1977, 49, 2136.
[118] Fine, J. A.; Rajasekar, A. A.; Jethava, K. P.; Chopra, G. Chem. Sci. 2020, 11, 4618.
[119] Specht, T.; Münnemann, K.; Hasse, H.; Jirasek, F. J. Chem. Inf. Model 2021, 61, 143.
[120] Huang, Z.; Chen, M. S.; Woroch, C. P.; Markland, T. E.; Kanan, M. W. Chem. Sci. 2021, 12, 15329.
[121] Masoum, S.; Malabat, C.; Jalali-Heravi, M.; Guillou, C.; Rezzi, S.; Rutledge, D. N. Anal. Bioanal. Chem. 2007, 387, 1499.
[122] Du, Y.-Y.; Bai, G.-Y.; Zhang, X.; Liu, M.-L. Chin. J. Chem. 2007, 25, 930.
[123] Dragone, V.; Sans, V.; Henson, A. B.; Granda, J. M.; Cronin, L. Nat. Commun. 2017, 8, 15733.
[124] Schweidtmann, A. M.; Clayton, A. D.; Holmes, N.; Bradford, E.; Bourne, R. A.; Lapkin, A. A. Chem. Eng. J. 2018, 352, 277.
[125] Bédard, A.-C.; Adamo, A.; Aroh, K. C.; Russell, M. G.; Bedermann, A. A.; Torosian, J.; Yue, B.; Jensen, K. F.; Jamison, T. F. Science 2018, 361, 1220.
[126] Granda, J. M.; Donina, L.; Dragone, V.; Long, D.-L.; Cronin, L. Nature 2018, 559, 377.
[127] Burger, B.; Maffettone, P. M.; Gusev, V. V.; Aitchison, C. M.; Bai, Y.; Wang, X.; Li, X.; Alston, B. M.; Li, B.; Clowes, R.; et al. Nature 2020, 583, 237.
[128] Zhu, Q.; Zhang, F.; Huang, Y.; Xiao, H.; Zhao, L.; Zhang, X.; Song, T.; Tang, X.; Li, X.; He, G.; et al. Natl. Sci. Rev. 2022, 9 (10), nwac190.
[129] Ha, T.; Lee, D.; Kwon, Y.; Park, M. S.; Lee, S.; Jang, J.; Choi, B.; Jeon, H.; Kim, J.; Choi, H.; et al. Sci. Adv. 2023, 9, eadj0461.
[130] Geiger, P.; Dellago, C. J. Chem. Phys. 2013, 139, 164105.
[131] Reinhart, W. F.; Long, A. W.; Howard, M. P.; Ferguson, A. L.; Panagiotopoulos, A. Z. Soft Matter. 2017, 13, 4733.
[132] Dietz, C.; Kretz, T.; Thoma, M. H. Phys. Rev. E 2017, 96, 011301.
[133] Schmidt, J.; Pettersson, L.; Verdozzi, C.; Botti, S.; Marques, M. A. L. Sci. Adv. 2021, 7, eabi7948.
[134] Leitherer, A.; Ziletti, A.; Ghiringhelli, L. M. Nat. Commun. 2021, 12, 6234.
[135] Banik, S.; Dhabal, D.; Chan, H.; Manna, S.; Cherukara, M.; Molinero, V.; Sankaranarayanan, S. K. R. S. npj Comput. Mater. 2023, 9, 23.
[136] Chen, Z.; Yam, V. W.-W. J. Phys. Chem. Lett. 2023, 14, 1955.
[137] Ye, S.; Zhong, K.; Zhang, J.; Hu, W.; Hirst, J. D.; Zhang, G.; Mukamel, S.; Jiang, J. J. Am. Chem. Soc. 2020, 142, 19071.
[138] Zhao, Z.; Ma, D.; Chen, L.; Sun, L.; Li, Z.; Xu, H.; Zhu, Z.; Zhu, S.; Fan, S.; Shen, G.; et al. CoRR 2024, arXiv:2401.14818. [2024-08-02]. https://doi.org/10.48550/arXiv.2401.14818
[139] Hauser, A. W. Nat. Comput. Sci. 2024, 4, 163.
[140] Keith, J. A.; Vassilev-Galindo, V.; Cheng, B.; Chmiela, S.; Gastegger, M.; Müller, K.-R.; Tkatchenko, A. Chem. Rev. 2021, 121, 9816.

Applications of Machine Learning in Chemistry

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 12

Metrics

Recommended 0

[1]	Weigang Zhu, Jianfeng Wang, Qiang Qi, Jing Li, Zhicheng Zhang, Xi Yu. Curriculum Development for Cheminformatics and AI-Driven Chemistry Theory toward an Intelligent Era [J]. University Chemistry, 2025, 40(9): 34-42.
[2]	Jia Zhou. Design and Practice of a Comprehensive Computational Chemistry Experiment Based on High-Throughput Computation and Machine Learning [J]. University Chemistry, 2025, 40(9): 69-75.
[3]	Jianqiang Zheng, Yongbin Huang, Wencan Ming, Yingju Liu. Intelligent Reaction Optimization: Synthesis of Acetylsalicylic Acid Driven by Deep Learning and Optimization Algorithms [J]. University Chemistry, 2025, 40(9): 87-98.
[4]	Jun Jiang, Quan Lan, Yuan Zheng, Zhenggen Zha. Teaching Exploration and Practice of the Organic Chemistry Laboratory English Course Based on the “Flipped Classroom + MOOC” Teaching Model [J]. University Chemistry, 2025, 40(9): 279-286.
[5]	Chang Guo, Haipeng Yang, Hui Fang, Yingguo Zhao, Yating Li. A Preliminary Exploration of DOK Teaching Practice in Physical Chemistry Course Based on Deep Learning: A Case Study on the Additional Pressure and Vapor Pressure of Curved Liquid Surfaces [J]. University Chemistry, 2025, 40(6): 28-36.
[6]	Liping Wang, Huanfeng Wang, Yuling Li, Lingchuan Li, Xiaojing Li, Huifeng Chen, Bowen Ji, Linna Wang. Exploring the Full Process of a Research-Based Teaching Model through the Deep Integration of Theory and Practice: A Case Study of the Self-Designed Scheme for “Determination of Total Acid Content in White Vinegar” [J]. University Chemistry, 2025, 40(5): 244-251.
[7]	Jia Zhou, Huaying Zhong. Experimental Design of Computational Materials Science Combined with Machine Learning [J]. University Chemistry, 2025, 40(3): 171-177.
[8]	Ge Zhang, Min Ren, Yue Wang. Ideological and Political Education Design in Organic Synthesis Chemistry Course Based on Deep Learning: A Case Study of “Radical Reactions and Their Applications” [J]. University Chemistry, 2025, 40(1): 91-98.
[9]	Jia Zhou. Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment [J]. University Chemistry, 2024, 39(3): 351-358.
[10]	Yan Zhang, Xiaoyi Wu, Yang Wu, Xiling Gao. Teaching Practice of Rearrangement Reactions Based on Deep Learning Theory [J]. University Chemistry, 2023, 38(8): 22-30.
[11]	Chenhang Chao, Ping Lu, Xin Hong. Fantasy of Artificial Intelligence in Chemistry [J]. University Chemistry, 2022, 37(9): 2207027-.
[12]	Haiyan Zhao, Hua Sun. Teaching Design and Practice of Flipped Classroom Mode Based on Deep Learning in "Basic Concept of Coordination Compounds" [J]. University Chemistry, 2022, 37(11): 2208126-0.