Reaction solvent design method based on Dragon descriptors and modified decision tree-genetic algorithm

LIU Qilei; FENG Kun; LIU Linlin; DU Jian; MENG Qingwei; ZHANG Lei

doi:10.11949/j.issn.0438-1157.20181049

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Reaction solvent design method based on Dragon descriptors and modified decision tree-genetic algorithm

Process system engineering | 更新时间：2026-07-24

- Reaction solvent design method based on Dragon descriptors and modified decision tree-genetic algorithm
- CIESC Journal Vol. 70, Issue 2, Pages: 533-540(2019)
- 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：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20181049
  CLC： TQ 413.2
- Received：16 October 2018，
  
  Revised：2018-11-30，
  
  Online First：16 June 2020，
  
  Published：05 February 2019
- 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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