Generation of a Novel Equation for Molecular Boiling Point Estimation Using a Neural Network : -Development of a Computer Aided Molecular Design System: MolWorks-

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概要

• 論文の詳細を見る

• We have developed a novel property estimation equation with a group contribution scheme for molecular properties (boiling points), in the standard condition using a three layers perceptron type neural network and are equipped MolWorks™ with it. 142 groups are newly defined as a set to reproduce the differences of isomers and to realize more accurate predictions than are available with usual methods. 765 data of molecular boiling points are selected for training of the neural network. 953 data were applied to evaluate the efficiency of the equation. The correlation of observed and predicted molecular boiling points by this work is better than the values obtained by Jobacks equation. The equation is applicable to estimate a wide thermal range, including high and low temperature regions. Furthermore, the equation well reproduces the differences of boiling points for not only ortho-, meta-, and para- isomers but also for cis- and trans-isomers.

著者

• TAJIMA Sumie

  Beyond Computing Co Ltd.

• NAGASHIMA Umpei

  National Institute of Advanced Industrial Science and Technology

• Nagashima Umpei

  National Inst. Of Advanced Industrial Sci. And Technol.

関連論文

• Generation of a Novel Equation for Molecular Boiling Point Estimation Using a Neural Network : -Development of a Computer Aided Molecular Design System: MolWorks-
• High-Speed Pseudo-Orthogonalization for the Car-Parrinello Method
• Generation of a Novel Equation for Molecular Boiling Point Estimation Using a Neural Network : Development of a Computer Aided Molecular Design System : MolWorks
• A Molecular Orbital Study of the Dipole Moment of HF, LiH, and HeH^+

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