Prediction of glass transition temperatures of aromatic heterocyclic polyimides using an ANN model |
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| Authors: | Wanqiang Liu |
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| Affiliation: | 1. School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, People's Republic of China;2. Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Xiangtan 411201, People's Republic of China;3. Hunan Provincial University Key Laboratory of QSAR/QSPR, Hunan University of Science and Technology, Xiangtan 411201, People's Republic of China |
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| Abstract: | Aromatic heterocyclic polyimides are used extensively in industries for their excellent mechanical properties, high glass transition temperatures (Tg), and so on. A quantitative structure–property relationship (QSPR) model was developed to predict the Tg values with 54 aromatic heterocyclic polyimides by using an artificial neural network (ANN) back‐propagation algorithm. Fifty‐four aromatic heterocyclic polyimides were randomly divided into a training set (36) and a test set (18). Three molecular descriptors (the connectivity index X1A, the topological descriptor PW3, and the 3D‐MoRSE descriptor Mor09e) were selected to produce the mode. Simulated with the final optimum ANN model with 3‐3‐1 structure, the results show that the predicted Tg values are in good agreement with the experimental ones, with the root mean square errors (RMSEs) of 12.4 K (R = 0.935) and 16.4 K (R = 0.937) for the training set and the test set, respectively. POLYM. ENG. SCI., 50:1547–1557, 2010. © 2010 Society of Plastics Engineers |
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