A multi-task deep learning neural network for predicting flammability-related properties from molecular structures
文献类型:期刊论文
作者 | Yang, Ao1,2; Su, Yang2,3; Wang, Zihao2; Jin, Saimeng2; Ren, Jingzheng1; Zhang, Xiangping4; Shen, Weifeng2; Clark, James H.5 |
刊名 | GREEN CHEMISTRY
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出版日期 | 2021-05-19 |
页码 | 15 |
ISSN号 | 1463-9262 |
DOI | 10.1039/d1gc00331c |
英文摘要 | It is significant that hazardous properties of chemicals including replacements for banned or restricted products are assessed at an early stage of product and process design. This work proposes a new strategy of modeling quantitate structure-property relationships based on multi-task deep learning for simultaneously predicting four flammability-related properties including lower and upper flammable limits, auto-ignition point temperature and flash point temperature. A multi-task deep neural network (MDNN) has been developed to extract molecular features automatically and correlate multiple properties integrating a Tree-LSTM neural network with multiple feedforward neural networks. Molecular features are encoded in molecular tree graphs, calculated and extracted without manual actions of the user or preliminary molecular descriptor calculation. Two methods, joint training and alternative training, were both employed to train the proposed MDNN, which could capture the relevant information and commonality among multiple target properties. The outlier detection and determination of applicability domain were also introduced into the evaluation of deep learning models. Since the proposed MDNN utilized data more efficiently, the finally obtained model performs better than the multi-task partial least squares model on predicting the flammability-related properties. The proposed framework of multi-task deep learning provides a promising tool to predict multiple properties without calculating descriptors. |
WOS关键词 | Flash-point Temperature ; Organic-compounds ; Pure Compounds ; Models ; Limit ; Chemicals ; Air ; Descriptor ; Design |
资助项目 | National Natural Science Foundation of China[21878028] ; Beijing Hundreds of Leading Talents Training Project of Science and Technology[Z171100001117154] ; Joint Supervision Scheme with the Chinese Mainland, Taiwan and Macao Universities - Other Chinese Mainland, Taiwan and Macao Universities[SB2S] |
WOS研究方向 | Chemistry ; Science & Technology - Other Topics |
语种 | 英语 |
WOS记录号 | WOS:000655200700001 |
出版者 | ROYAL SOC CHEMISTRY |
资助机构 | National Natural Science Foundation of China ; Beijing Hundreds of Leading Talents Training Project of Science and Technology ; Joint Supervision Scheme with the Chinese Mainland, Taiwan and Macao Universities - Other Chinese Mainland, Taiwan and Macao Universities |
源URL | [http://ir.ipe.ac.cn/handle/122111/48982] ![]() |
专题 | 中国科学院过程工程研究所 |
通讯作者 | Shen, Weifeng |
作者单位 | 1.Hong Kong Polytech Univ, Dept Ind & Syst Engn, Hong Kong, Peoples R China 2.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China 3.Chongqing Univ Sci & Technol, Sch Intelligent Technol & Engn, Chongqing 401331, Peoples R China 4.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China 5.Univ York, Green Chem Ctr Excellence, York YO1 05D, N Yorkshire, England |
推荐引用方式 GB/T 7714 | Yang, Ao,Su, Yang,Wang, Zihao,et al. A multi-task deep learning neural network for predicting flammability-related properties from molecular structures[J]. GREEN CHEMISTRY,2021:15. |
APA | Yang, Ao.,Su, Yang.,Wang, Zihao.,Jin, Saimeng.,Ren, Jingzheng.,...&Clark, James H..(2021).A multi-task deep learning neural network for predicting flammability-related properties from molecular structures.GREEN CHEMISTRY,15. |
MLA | Yang, Ao,et al."A multi-task deep learning neural network for predicting flammability-related properties from molecular structures".GREEN CHEMISTRY (2021):15. |
入库方式: OAI收割
来源:过程工程研究所
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