Polyimides (PIs) are widely used in the microelectronics field due to their excellent comprehensive performance and the diversity and designability of their structures. In flexible substrate applications, designing the molecular structure to balance thermodynamic and optical properties is the most critical part of the PI design process. To accelerate the discovery of high-performance PIs, we established predictive models for glass transition temperature (Tg), cut-off wavelength (CW), and coefficient of thermal expansion (CTE) using various machine learning algorithms. The optimal predictive models for the three properties demonstrated high accuracy and stability in both test set predictions and cross-validation results. Additionally, the interpretability of the three optimal models was analyzed using the SHAP method, and the accuracy and generalization ability of the models were validated using several novel PIs. By combining the three models, predictions were made for multiple PIs, leading to the selection and synthesis of PIs with excellent comprehensive performance. 135 novel PIs were designed and their key properties were obtained without the need for experimental verification. The predictive models established in this study can assist researchers in quickly determining the Tg, CW and CTE of PIs, thereby facilitating the swift identification of promising candidates for further development.
| [1] |
M. Hassan, G. Abbas, N. Li, A. Afzal, Z. Haider, S. Ahmed, X. Xu, C. Pan, Z. Peng, Adv. Mater. Technol.2021, 7, 2100773.
|
| [2] |
H. Li, Y. Ma, Y. Huang, Mater. Horiz.2021, 8, 383.
|
| [3] |
H. Fukagawa, T. Sasaki, T. Tsuzuki, Y. Nakajima, T. Takei, G. Motomura, M. Hasegawa, K. Morii, T. Shimizu, Adv. Mater.2018, 30, e1706768.
|
| [4] |
C. Chen, Y. Lin, S. Miyane, S. Ando, M. Ueda, W. Chen, ACS Appl. Polym. Mater.2020, 2, 3422.
|
| [5] |
C. Yi, W. Li, S. Shi, K. He, P. Ma, M. Chen, C. Yang, Sol. Energy2020, 195, 340.
|
| [6] |
C. Tsai, H. Yen, G. Liou, React. Funct. Polym.2016, 108, 2.
|
| [7] |
Y. Wang, X. Zhou, X. Feng, X. Yu, S. Li, J. Zhao, Z. Fan, X. Sun, P. Zhang, J. Cui, M. Guo, B. Cheng, ACS Appl. Polym. Mater.2022, 4, 5831.
|
| [8] |
K. Fukukawa, M. Okazaki, Y. Sakata, T. Urakami, W. Yamashita, S. Tamai, Polymer2013, 54, 1053.
|
| [9] |
Y. Zhang, S. Dai, Z. Yin, W. Yan, Q. Li, H. Yuan, X. Zhang, L. Chen, J. Luo, X. Ouyang, B. Liao, W. Hao, J. Zhu, SmartMat2023, 5, 1225.
|
| [10] |
P. K. Tapaswi, C. S. Ha, Macromol. Chem. Phys.2019, 220, 1800313.
|
| [11] |
Y. Yang, Y. Jung, M. D. Cho, S. G. Lee, S. Kwon, RSC Adv.2015, 5, 57339.
|
| [12] |
R. Gurnani, S. Shukla, D. Kamal, C. Wu, J. Hao, C. Kuenneth, P. Aklujkar, A. Khomane, R. Daniels, A. A. Deshmukh, Y. Cao, G. Sotzing, R. Ramprasad, Nat. Commun.2024, 15, 6107.
|
| [13] |
G. L. Jiang, D. Y. Wang, H. P. Du, X. Wu, Y. Zhang, Y. Y. Tan, L. Wu, J. G. Liu, A. X. Zhang, Polym.2020, 12, 413.
|
| [14] |
L. Tao, H. Yang, J. Liu, L. Fan, S. Yang, Polymer2009, 50, 6009.
|
| [15] |
L. Zhai, S. Yang, L. Fan, Polymer2012, 53, 3529.
|
| [16] |
X. Wu, C. Shu, X. He, S. Wang, X. Fan, Z. Yu, D. Yan, W. Huang, Macromol. Chem. Phys.2020, 221, 1900506.
|
| [17] |
J. Miao, X. Hu, X. Wang, X. Meng, Z. Wang, J. Yan, Polym. Chem.2020, 11, 6009.
|
| [18] |
Z. Wang, G. Fang, J. He, H. Yang, S. Yang, React. Funct. Polym.2020, 146, 104411.
|
| [19] |
X. Hu, J. Yan, Y. Wang, H. Mu, Z. Wang, H. Cheng, F. Zhao, Z. Wang, Polym. Chem.2017, 8, 6165.
|
| [20] |
T. Ogura, T. Higashihara, M. Ueda, J. Polym. Sci., Part A: Polym. Chem.2010, 48, 1317.
|
| [21] |
M. Hasegawa, S. Horii, Polym. J.2007, 39, 610.
|
| [22] |
L. Bai, L. Zhai, M. H. He, C. O. Wang, S. Mo, L. Fan, Chin. J. Polym. Sci.2019, 38, 748.
|
| [23] |
Z. Yang, H. Guo, C. Kang, L. Gao, Polym. Chem.2021, 12, 5364.
|
| [24] |
J. Graser, S. K. Kauwe, T. D. Sparks, Chem. Mater.2018, 30, 3601.
|
| [25] |
Q. Tao, P. Xu, M. Li, W. Lu, npj Comput. Mater.2021, 7, 23.
|
| [26] |
H. Qiu, X. Qiu, X. Dai, Z. Y. Sun, J. Mater. Chem. C2023, 11, 2930.
|
| [27] |
S. W. Zhou, C. Yu, M. Chen, C. Y. Shi, R. Gu, D. H. Qu, Smart Mol.2023, 1, 20220009.
|
| [28] |
Z. Sun, H. Yin, K. Liu, S. Cheng, G. K. Li, S. Kawi, H. Zhao, G. Jia, Z. Yin, SmartMat2022, 3, 68.
|
| [29] |
J. Liu, Y. Lv, X. Li, S. Feng, W. Yang, Y. Zhou, S. Tao, Smart Mol.2023, 1, 20230006.
|
| [30] |
Y. Zhao, Q. Liu, J. Du, Q. Meng, L. Zhang, Smart Mol.2023, 1, 20230012.
|
| [31] |
J. F. Joung, M. H. Fong, J. Roh, Z. Tu, J. Bradshaw, C. W. Coley, Angew. Chem. Int. Ed.2024, 63, e202411296.
|
| [32] |
A. S. Kulkarni, A. J. Kasabe, M. S. Bhatia, N. M. Bhatia, V. L. Gaikwad, AAPS PharmSciTech2019, 20, 268.
|
| [33] |
U. M. Alan R. Katritzky, Victor S. Lobanov, Mati Karelson, J. Chem. Inf. Model.2000, 40, 1.
|
| [34] |
W. Liu, Polym. Eng. Sci.2010, 50, 1547.
|
| [35] |
C. Wen, B. Liu, J. Wolfgang, T. E. Long, R. Odle, S. Cheng, J. Polym. Sci.2020, 58, 1521.
|
| [36] |
L. Tao, G. Chen, Y. Li, Patterns (N Y)2021, 2, 100225.
|
| [37] |
K. Li, D. Persaud, K. Choudhary, B. DeCost, M. Greenwood, J. Hattrick-Simpers, Nat. Commun.2023, 14, 7283.
|
| [38] |
H. Zhang, H. Li, H. Xin, J. Zhang, J. Chem. Inf. Model.2023, 63, 5473.
|
| [39] |
L. Tao, J. He, N. E. Munyaneza, V. Varshney, W. Chen, G. Liu, Y. Li, Chem. Eng. J.2023, 465, 142949.
|
| [40] |
S. Zhang, X. He, P. Xiao, X. Xia, F. Zheng, S. Xiang, Q. Lu, Adv. Funct. Mater.2024, 34, 2409143.
|
| [41] |
S. M. Lundberg, S. I. Lee, in Proceedings of the 31st International Conference on Neural Information Processing Systems (Eds: U. V. Luxburg, I. Guyon, S. Bengio, H. Wallach, R. Fergus), Long Beach California, USA2017.
|
| [42] |
A. Banerjee, K. Roy, Environ. Sci.: Process. Impacts2025, 27, 1229.
|
| [43] |
H. Qiu, J. Wang, X. Qiu, X. Dai, Z. Y. Sun, Macromolecules2024, 57, 3515.
|
| [44] |
T. Zhang, S. Wang, Y. Chai, J. Yu, W. Zhu, L. Li, B. Li, J. Phys. Chem. B2024, 128, 8807.
|
| [45] |
G. Caron, V. Digiesi, S. Solaro, G. Ermondi, Drug Discov. Today2020, 25, 621.
|
| [46] |
D. T. Stanton, J. Chem. Inf. Model.1999, 39, 11.
|
| [47] |
F. R. Burden, J. Chem. Inf. Comput. Sci.1989, 29, 225.
|
| [48] |
S. Zhang, X. He, X. Xia, P. Xiao, Q. Wu, F. Zheng, Q. Lu, ACS Appl. Mater. Interfaces2023, 15, 37893.
|
| [49] |
F. Bao, H. Lei, B. Zou, W. Peng, L. Qiu, F. Ye, Y. Song, F. Qi, X. Qiu, M. Huang, Polymer2023, 273, 125883.
|
| [50] |
W. Peng, H. Lei, X. Zhang, L. Qiu, M. Huang, Chin. J. Polym. Sci.2022, 40, 781.
|
| [51] |
P. Ertl, A. Schuffenhauer, J. Cheminform2009, 1, 8.
|
| [52] |
S. Otsuka, I. Kuwajima, J. Hosoya, Y. Xu, M. Yamazaki, in 2011 International Conference on Emerging Intelligent Data and Web Technologies2011, pp. 22-29.
|
| [53] |
D. Weininger, J. Chem. Inf. Comput. Sci.1988, 28, 31.
|
| [54] |
A. U. Khan Danishuddin, A. U. Khan, Drug Discov. Today2016, 21, 1291.
|
| [55] |
A. E. Comesana, T. T. Huntington, C. D. Scown, K. E. Niemeyer, V. H. Rapp, Fuel2022, 321, 123836.
|
| [56] |
K. C. Maksymilian A. Wojtas, in 34th Conference on Neural Information Processing Systems (NeurIPS 2020), Vancouver, Canada2020.
|
| [57] |
L. Breiman, Mach. Learn.2001, 45, 5.
|
| [58] |
P. Geurts, D. Ernst, L. Wehenkel, Mach. Learn.2006, 63, 3.
|
| [59] |
T. Chen, C. Guestrin, in Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining2016, pp. 785-794.
|
| [60] |
J. Cai, K. Xu, Y. Zhu, F. Hu, L. Li, Appl. Energy2020, 262.
|
| [61] |
G. Ke, Q. Meng, T. Finley, T. Wang, W. Chen, W. Ma, Q. Ye, T. Liu, Adv. Neural Inf. Process. Syst.2017, 30.
|
| [62] |
L. Prokhorenkova, G. Gusev, A. Vorobev, A. Dorogush, A. Gulin, Adv. Neural Inf. Process. Syst.2018, 31.
|
| [63] |
W. Liu, Z. Wang, X. Liu, N. Zeng, Y. Liu, F. E. Alsaadi, Neurocomputing2017, 234, 11.
|
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2025 The Author(s). Smart Molecules published by John Wiley & Sons Australia, Ltd on behalf of Dalian University of Technology.
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