基于Dragon描述符与改进的决策树-遗传算法的反应溶剂设计方法

刘奇磊; 冯锟; 刘琳琳; 都健; 孟庆伟; 张磊

doi:10.11949/j.issn.0438-1157.20181049

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基于Dragon描述符与改进的决策树-遗传算法的反应溶剂设计方法

过程系统工程 | 更新时间：2026-07-24

- 基于Dragon描述符与改进的决策树-遗传算法的反应溶剂设计方法
- Reaction solvent design method based on Dragon descriptors and modified decision tree-genetic algorithm
- 化工学报 2019年70卷第2期页码：533-540
- 作者机构：
  
  1.大连理工大学化工学院，化工系统工程研究所，辽宁大连 116024
  2.大连理工大学制药科学与技术学院，精细化工国家重点实验室，辽宁大连 116024
- 作者简介：
  
  刘奇磊（1993—），男，博士研究生，379785365@qq.com
  张磊（1986—），男，博士，副教授，keleiz@dlut.edu.cn
- 基金信息：
  
  国家自然科学基金项目(21808025);中央高校基本科研业务费专项资金(DUT17RC(3)008)
- DOI：10.11949/j.issn.0438-1157.20181049
  中图分类号： TQ 413.2
- 收稿：2018-10-16，
  
  修回：2018-11-30，
  
  网络首发：2020-06-16，
  
  纸质出版：2019-02-05
- 稿件说明：
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刘奇磊, 冯锟, 刘琳琳, 都健, 孟庆伟, 张磊. 基于Dragon描述符与改进的决策树-遗传算法的反应溶剂设计方法[J]. 化工学报, 2019, 70(2): 533-540

LIU Qilei, FENG Kun, LIU Linlin, DU Jian, MENG Qingwei, ZHANG Lei. Reaction solvent design method based on Dragon descriptors and modified decision tree-genetic algorithm[J]. CIESC Journal, 2019, 70(2): 533-540
刘奇磊, 冯锟, 刘琳琳, 都健, 孟庆伟, 张磊. 基于Dragon描述符与改进的决策树-遗传算法的反应溶剂设计方法[J]. 化工学报, 2019, 70(2): 533-540 DOI： 10.11949/j.issn.0438-1157.20181049.

LIU Qilei, FENG Kun, LIU Linlin, DU Jian, MENG Qingwei, ZHANG Lei. Reaction solvent design method based on Dragon descriptors and modified decision tree-genetic algorithm[J]. CIESC Journal, 2019, 70(2): 533-540 DOI： 10.11949/j.issn.0438-1157.20181049.

摘要

反应溶剂被广泛应用于液-液均相有机合成中，能够大幅度提高反应速率与选择性，有助于绿色合成新工艺路线的开发。提出了一种基于Dragon描述符与SMILES (simplified molecular-input line-entry system)编码的计算机辅助(computer-aided molecular design

CAMD)反应溶剂设计方法。首先，利用决策树-遗传算法构建可定量预测反应速率常数

的反应动力学模型；基于构建的反应动力学模型，提出了集成决策树-遗传算法与CAMD设计方法，通过SMILES分子编码算法生成同分异构体，并利用Dragon软件计算描述符大小，建立由目标函数与约束方程组成的混合整数非线性规划(mixed integer nonlinear programming

MINLP)模型，进一步采用分解算法对模型进行优化求解，从而实现反应溶剂设计目标；最后，以Diels-Alder反应为例，验证了该方法的可行性与有效性。

Abstract

Reaction solvents have been widely used in liquid-liquid homogeneous organic synthesis. They have significant impacts on reaction rates and selectivity

which have contributed to the development of new process route for green synthesis. A computer-aided molecular design (CAMD) reaction solvent design method based on Dragon descriptor and SMILES (simplified molecular-input line-entry system) coding is proposed. First

a reaction kinetic model was constructed to make quantitative predictions for reaction rate constants

by the decision tree-genetic algorithm (DT-GA). Then

through SMILES code techniques and Dragon software

computer-aided molecular design (CAMD) method was integrated with the DT-GA to establish a mixed integer nonlinear programming (MINLP) model consists of objective functions and constraint equations. Afterwards

a decomposition-based algorithm was employed to solve this MINLP optimization problem

which achieves the objective of reaction solvent design. Finally

an example of Diels-Alder reaction was adapted to demonstrate the feasibility and effectiveness of this method.

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Keywords

references

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