TY - JOUR
T1 - Neural network correction for heats of formation with a larger experimental training set and new descriptors
AU - Duan, Xue Mei
AU - Li, Zhen Hua
AU - Song, Guo Liang
AU - Wang, Wen Ning
AU - Chen, Guan Hua
AU - Fan, Kang Nian
N1 - Funding Information:
This work was supported by the National Natural Science Foundation of China Grant Nos. (20273015 and 20433020) and the Natural Science Foundation of Shanghai Science & Technology Committee Grant No. (02DJ14023).
PY - 2005/7/10
Y1 - 2005/7/10
N2 - A neural-network-based approach was applied to correct the systematic deviations of the calculated heats of formation for 180 organic molecules and led to greatly improved calculation results compared to the first-principles methods [J. Chem. Phys. 119 (2003) 11501]. In this work, this neural network approach has been improved by using new descriptors obtained from natural bond orbital analysis and an enlarged training set including organic, inorganic molecules and radicals. After the neural network correction, the root-mean-square deviations for the enlarged set decreases from 11.2, 15.2, 327.1 to 4.4, 3.5, 9.5 kcal/mol for the B3LYP/6-31G(d), B3LYP/6-311G(2d,d,p) and HF/6-31G(d) methods, respectively.
AB - A neural-network-based approach was applied to correct the systematic deviations of the calculated heats of formation for 180 organic molecules and led to greatly improved calculation results compared to the first-principles methods [J. Chem. Phys. 119 (2003) 11501]. In this work, this neural network approach has been improved by using new descriptors obtained from natural bond orbital analysis and an enlarged training set including organic, inorganic molecules and radicals. After the neural network correction, the root-mean-square deviations for the enlarged set decreases from 11.2, 15.2, 327.1 to 4.4, 3.5, 9.5 kcal/mol for the B3LYP/6-31G(d), B3LYP/6-311G(2d,d,p) and HF/6-31G(d) methods, respectively.
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U2 - 10.1016/j.cplett.2005.05.046
DO - 10.1016/j.cplett.2005.05.046
M3 - Article
AN - SCOPUS:20444489624
SN - 0009-2614
VL - 410
SP - 125
EP - 130
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -