Neural network correction for heats of formation with a larger experimental training set and new descriptors
文献类型：期刊论文
| 作者 | Duan, XM; Li, ZH; Song, GL; Wang, WN; Chen, GH; Fan, KN |
| 刊名 | Chemical physics letters
 |
| 出版日期 | 2005-07-10 |
| 卷号 | 410期号:1-3页码:125-130 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2005.05.046 |
| 通讯作者 | Fan, kn() |
| 英文摘要 | 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. (c) 2005 elsevier b.v. all rights reserved. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; QUADRATIC CONFIGURATION-INTERACTION ; ZERO-POINT ENERGIES ; GAUSSIAN-2 THEORY ; ORGANIC-MOLECULES ; MOLLER-PLESSET ; HARTREE-FOCK ; AB-INITIO ; GEOMETRIES ; FREQUENCIES |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000230330600025 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374089 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Fan, KN |
| 作者单位 | 1.Fudan Univ, Ctr Chem Phys, Dept Chem, Shanghai Key Lab Mol Catalysis & Innovat Mat, Shanghai 200433, Peoples R China 2.Chinese Acad Sci, Comp Network Informat Ctr, Virtual Lab Computat Chem, Beijing, Peoples R China 3.Univ Hong Kong, Dept Chem, Hong Kong, Hong Kong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Duan, XM,Li, ZH,Song, GL,et al. Neural network correction for heats of formation with a larger experimental training set and new descriptors[J]. Chemical physics letters,2005,410(1-3):125-130. |
| APA | Duan, XM,Li, ZH,Song, GL,Wang, WN,Chen, GH,&Fan, KN.(2005).Neural network correction for heats of formation with a larger experimental training set and new descriptors.Chemical physics letters,410(1-3),125-130. |
| MLA | Duan, XM,et al."Neural network correction for heats of formation with a larger experimental training set and new descriptors".Chemical physics letters 410.1-3(2005):125-130. |
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