Home

Citation: WANG Bing, LIU Huang-Xiang, YAO Xiao-Jun, REN Yue-Ying, HU Zhi-De. Prediction of Gibbs Free Energy of Formation of Organic Compounds Based on Support Vector Machines[J]. Chinese Journal of Applied Chemistry, ;2006, 23(5): 552-556. shu

Prediction of Gibbs Free Energy of Formation of Organic Compounds Based on Support Vector Machines

1.
College of Chemical and Engineering, Lanzhou University, Lanzhou 730000

Corresponding author: HU Zhi-De,
Received Date: 17 June 2005
Available Online: 20 December 2005

The support vector machine(SVM),as a novel type of learning machine,was used to develop a QSPR model of Gibbs free energies of 607 organic compounds.The descriptors calculated by CODESSA were used to represent the molecular structures.Thirteen of those descriptors were selected by forward stepwise regression and were used developing models to predict Gibbs free energy of the formation of an organic compound.Multiple linear regression(MLR) and SVM were utilized to construct linear and non-linear models of the organic compound.The optimal QSPR model based on the support vector machine was obtained.The mean-absolute error(MAE) of Gibbs free energy of formation was 31.098 9 kJ/mol for the whole set, 30.569 5 kJ/mol for the training set,and 35.924 6 kJ/mol for the test set respectively.The prediction results are more satisfactory than those of MLR.
- support vector machine,
- linear discriminant analysis,
- Gibbs free energy
1. [1]
  Peipei Sun , Jinyuan Zhang , Yanhua Song , Zhao Mo , Zhigang Chen , Hui Xu . 引入内建电场增强光载流子分离以促进H₂的生产. Acta Physico-Chimica Sinica, 2024, 40(11): 2311001-. doi: 10.3866/PKU.WHXB202311001
2. [2]
  Honglian Liang , Xiaozhe Kuang , Fuping Wang , Yu Chen . Exploration and Practice of Integrating Ideological and Political Education into Physical Chemistry: a Case on Surface Tension and Gibbs Free Energy. University Chemistry, 2024, 39(10): 433-440. doi: 10.12461/PKU.DXHX202405073
3. [3]
  Yipeng Zhou , Chenxin Ran , Zhongbin Wu . Metacognitive Enhancement in Diversifying Ideological and Political Education within Graduate Course: A Case Study on “Solar Cell Performance Enhancement Technology”. University Chemistry, 2024, 39(6): 151-159. doi: 10.3866/PKU.DXHX202312096
4. [4]
  Lu XU , Chengyu ZHANG , Wenjuan JI , Haiying YANG , Yunlong FU . Zinc metal-organic framework with high-density free carboxyl oxygen functionalized pore walls for targeted electrochemical sensing of paracetamol. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 907-918. doi: 10.11862/CJIC.20230431
5. [5]
  Yikai Wang , Xiaolin Jiang , Haoming Song , Nan Wei , Yifan Wang , Xinjun Xu , Cuihong Li , Hao Lu , Yahui Liu , Zhishan Bo . 氰基修饰的苝二酰亚胺衍生物作为膜厚不敏感型阴极界面材料用于高效有机太阳能电池. Acta Physico-Chimica Sinica, 2025, 41(3): 2406007-. doi: 10.3866/PKU.WHXB202406007
6. [6]
  Xu Liu , Chengfang Liu , Jie Huang , Xiangchun Li , Wenyong Lai . Research on the Application of Diversified Teaching Models in the Teaching of Physical Chemistry. University Chemistry, 2024, 39(8): 112-118. doi: 10.3866/PKU.DXHX202402021
7. [7]
  Jin Yan , Chengxia Tong , Yajie Li , Yue Gu , Xuejian Qu , Shigang Wei , Wanchun Zhu , Yupeng Guo . Construction of a “Dual Support, Triple Integration” Chemical Safety Practical Education System. University Chemistry, 2024, 39(7): 69-75. doi: 10.12461/PKU.DXHX202405008
8. [8]
  Lei Shi . Nucleophilicity and Electrophilicity of Radicals. University Chemistry, 2024, 39(11): 131-135. doi: 10.3866/PKU.DXHX202402018
9. [9]
  Min LIU , Huapeng RUAN , Zhongtao FENG , Xue DONG , Haiyan CUI , Xinping WANG . Neutral boron-containing radical dimers. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 123-130. doi: 10.11862/CJIC.20240362
10. [10]
  Qingqing SHEN , Xiangbowen DU , Kaicheng QIAN , Zhikang JIN , Zheng FANG , Tong WEI , Renhong LI . Self-supporting Cu/α-FeOOH/foam nickel composite catalyst for efficient hydrogen production by coupling methanol oxidation and water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1953-1964. doi: 10.11862/CJIC.20240028
11. [11]
  Yunxin Xu , Wenbo Zhang , Jing Yan , Wangchang Geng , Yi Yan . A Fascinating Saga of “Energetic Materials”. University Chemistry, 2024, 39(9): 266-272. doi: 10.3866/PKU.DXHX202307008
12. [12]
  Yifang Xu , Jie Zheng , Liangbing Gan . The Conception and Practice of Cultivating Outstanding and Diverse Graduate Students in Basic Disciplines: A Case Study of Graduate Student Cultivation in Chemistry Program at Peking University. University Chemistry, 2024, 39(6): 1-6. doi: 10.3866/PKU.DXHX202404018
13. [13]
  Jiahong ZHENG , Jingyun YANG . Preparation and electrochemical properties of hollow dodecahedral CoNi₂S₄ supported by MnO₂ nanowires. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1881-1891. doi: 10.11862/CJIC.20240170
14. [14]
  Anyang Li , Xiaohui Ning , Zhihui Ren , Wei Sun , Yan Li , Bin Cui . Support and Guarantee for Talent Cultivation and Discipline Development: Exploration and Practice of the Construction of National Demonstration Center for Experimental Chemistry Education in Northwest University. University Chemistry, 2024, 39(7): 140-146. doi: 10.12461/PKU.DXHX202405052
15. [15]
  Xiaomei Ning , Liang Zhan , Xiaosong Zhou , Jin Luo , Xunfu Zhou , Cuifen Luo . Preparation and Electro-Oxidation Performance of PtBi Supported on Carbon Cloth: A Recommended Comprehensive Chemical Experiment. University Chemistry, 2024, 39(11): 217-224. doi: 10.3866/PKU.DXHX202401085
16. [16]
  Qianwen Han , Tenglong Zhu , Qiuqiu Lü , Mahong Yu , Qin Zhong . 氢电极支撑可逆固体氧化物电池性能及电化学不对称性优化. Acta Physico-Chimica Sinica, 2025, 41(1): 2309037-. doi: 10.3866/PKU.WHXB202309037
17. [17]
  Xiao Liu , Guangzhong Cao , Mingli Gao , Hong Wu , Hongyan Feng , Chenxiao Jiang , Tongwen Xu . Seawater Salinity Gradient Energy’s Job Application in the Field of Membranes. University Chemistry, 2024, 39(9): 279-282. doi: 10.3866/PKU.DXHX202306043
18. [18]
  Jiajia Li , Xiangyu Zhang , Zhihan Yuan , Zhengyang Qian , Jian Zhu . 3D Printing Based on Photo-Induced Reversible Addition-Fragmentation Chain Transfer Polymerization. University Chemistry, 2024, 39(5): 11-19. doi: 10.3866/PKU.DXHX202309073
19. [19]
  Zijian Zhao , Yanxin Shi , Shicheng Li , Wenhong Ruan , Fang Zhu , Jijun Jiang . A New Exploration of the Preparation of Polyacrylic Acid by Free Radical Polymerization Based on the Concept of Green Chemistry. University Chemistry, 2024, 39(5): 315-324. doi: 10.3866/PKU.DXHX202311094
20. [20]
  Fei Nie , Jiawei Liu , Chunxin Zhao , Hongbo Cui , Yan Li , Bin Cui . Construction of a Chemical Experimental Demonstration Center Supporting the Cultivation of Top-Notch Innovative Talents under the “Grand Ideological and Political” Framework: A Case Study of Northwest University. University Chemistry, 2024, 39(7): 32-39. doi: 10.12461/PKU.DXHX202404122

Get Citation

PDF

XML

Metrics

PDF Downloads(1)
Abstract views(321)
HTML views(39)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return