大学化学2025，Vol.40Issue(9)：19-24,6.DOI:10.12461/PKU.DXHX202408095
改进的模拟退火算法预测有机化合物分子式
An Improved Simulated Annealing Algorithm for Predicting the Molecular Formulas of Organic Compounds
摘要
Abstract
Simulated annealing algorithm is an artificial intelligence combinatorial optimization algorithm.Building upon the classic simulated annealing algorithm,we propose an enhanced version for predicting the molecular formulas of organic compounds.The algorithm begins by using a genetic algorithm to calculate the fitness values of individuals in the population,selecting the optimal individual as the initial solution for the simulated annealing process.Based on this initial solution,new solutions are generated through random perturbation,and their fitness values are calculated.If the change in fitness is less than or equal to zero,the new solution is accepted.Otherwise,the Metropolis criterion is applied to determine whether the new solution should be accepted.As the annealing temperature gradually decreases,the algorithm's termination condition is used to determine if the global optimal solution has been found.Experimental results show that this improved algorithm increases the success rate of finding the global optimal solution.When applied to predict the molecular formulas of organic compounds,it demonstrates significantly better convergence of the fitness function compared to the classical simulated annealing algorithm.关键词
模拟退火算法/遗传算法/组合优化/质量分数/分子式Key words
Simulated annealing algorithm/Genetic algorithm/Combination optimization/Mass fraction/Molecular formulas分类
社会科学引用本文复制引用
陈晓东,张玉敏..改进的模拟退火算法预测有机化合物分子式[J].大学化学,2025,40(9):19-24,6.基金项目
2021年吉林大学实验技术项目(SYXM2021b001) （SYXM2021b001）
2021年吉林大学本科教学改革研究项目(2021XZC031) （2021XZC031）
2023年吉林大学本科教学改革研究重点项目(2023XZD039) （2023XZD039）
