Abstract: An improved mixed genetic simulated annealing algorithm (MGASA) was presented，which combined the advantages of GA and SA，and avoided the problem of combination explosion. A new category style was adopted，and the stability and integrity of molecule can be judged easily. That resolved the problem of molecular combination. The results of an example showed that the fitness values were larger than those in literature. The CAMD method in this paper has a high level of accuracy and can be used in practical chemical processes.

摘要： 采用改进的遗传模拟退火混合优化算法（MGASA），避免了单种算法的缺陷，很好地解决了CAMD中的组合爆炸问题；通过采取新的基团分类方法，可以比较容易地判断分子的完整性和稳定性，从而解决了分子合成问题；采用实际物系对本文提出的方法进行了检验，结果表明本文筛选出来的溶剂适应度普遍高于文献中溶剂，表明本研究提出的方法具有很高的准确性和实用性。