Machine-learning-assisted high-throughput computational screening of the n-hexane cracking initiator

doi:10.1016/j.cjche.2025.07.002

Chinese Journal of Chemical Engineering ›› 2025, Vol. 84 ›› Issue (8): 190-200.DOI: 10.1016/j.cjche.2025.07.002

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Machine-learning-assisted high-throughput computational screening of the n-hexane cracking initiator

Xiaodong Hong^1,2, Yudong Shen¹, Zuwei Liao¹, Yongrong Yang¹

1. State Key Laboratory of Chemical Engineering, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China;
2. Engineering Research Center of Functional Materials Intelligent Manufacturing of Zhejiang Province, ZJU-Hangzhou Global Scientific and Technological Innovation Center, Zhejiang University, Hangzhou 311215, China

Received:2025-01-27 Revised:2025-07-13 Accepted:2025-07-17 Online:2025-07-25 Published:2025-08-28
Contact: Zuwei Liao,E-mail:liaozw@zju.edu.cn
Supported by:
The financial support provided by the Project of the National Natural Science Foundation of China (22308314, U22A20415), the Natural Science Foundation of Zhejiang Province (LQ24B060001), the "Pioneer" and "Leading Goose" Research & Development Program of Zhejiang (2022C01SA442617), and the SINOPEC Technology Development Project (224244) is gratefully acknowledged. The authors would also like to thank the AI + High Performance Computing Center of ZJU-ICI.

Machine-learning-assisted high-throughput computational screening of the n-hexane cracking initiator

Xiaodong Hong^1,2, Yudong Shen¹, Zuwei Liao¹, Yongrong Yang¹

1. State Key Laboratory of Chemical Engineering, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China;
2. Engineering Research Center of Functional Materials Intelligent Manufacturing of Zhejiang Province, ZJU-Hangzhou Global Scientific and Technological Innovation Center, Zhejiang University, Hangzhou 311215, China

通讯作者: Zuwei Liao,E-mail:liaozw@zju.edu.cn
基金资助:
The financial support provided by the Project of the National Natural Science Foundation of China (22308314, U22A20415), the Natural Science Foundation of Zhejiang Province (LQ24B060001), the "Pioneer" and "Leading Goose" Research & Development Program of Zhejiang (2022C01SA442617), and the SINOPEC Technology Development Project (224244) is gratefully acknowledged. The authors would also like to thank the AI + High Performance Computing Center of ZJU-ICI.

Abstract

Abstract: This study leverages machine learning to perform high-throughput computational screening of n-hexane cracking initiators. Artificial neural networks are applied to predict the chemical performance of initiators, using simulated pyrolysis data as the training dataset. Various feature extraction methods are utilized, and five neural network architectures are developed to predict the co-cracking product distribution based on molecular structures. High-throughput screening of 12946 molecules outside the training dataset identifies the top 10 initiators for each target product—ethylene, propylene, and butadiene. The relative error between predicted and simulated values is less than 7%. Additionally, reaction pathway analysis elucidates the mechanisms by which initiators influence the distribution of cracking products. The proposed framework provides a practical and efficient approach for the rapid identification and evaluation of high-performance cracking initiators.

Key words: Cracking initiator, Properties prediction, Neural network, High-throughput, Computer simulation, Radical

摘要： This study leverages machine learning to perform high-throughput computational screening of n-hexane cracking initiators. Artificial neural networks are applied to predict the chemical performance of initiators, using simulated pyrolysis data as the training dataset. Various feature extraction methods are utilized, and five neural network architectures are developed to predict the co-cracking product distribution based on molecular structures. High-throughput screening of 12946 molecules outside the training dataset identifies the top 10 initiators for each target product—ethylene, propylene, and butadiene. The relative error between predicted and simulated values is less than 7%. Additionally, reaction pathway analysis elucidates the mechanisms by which initiators influence the distribution of cracking products. The proposed framework provides a practical and efficient approach for the rapid identification and evaluation of high-performance cracking initiators.

关键词: Cracking initiator, Properties prediction, Neural network, High-throughput, Computer simulation, Radical

Xiaodong Hong, Yudong Shen, Zuwei Liao, Yongrong Yang. Machine-learning-assisted high-throughput computational screening of the n-hexane cracking initiator[J]. Chinese Journal of Chemical Engineering, 2025, 84(8): 190-200.

Xiaodong Hong, Yudong Shen, Zuwei Liao, Yongrong Yang. Machine-learning-assisted high-throughput computational screening of the n-hexane cracking initiator[J]. 中国化学工程学报, 2025, 84(8): 190-200.

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Machine-learning-assisted high-throughput computational screening of the n-hexane cracking initiator

Machine-learning-assisted high-throughput computational screening of the n-hexane cracking initiator

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