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采用计算机科学中新兴的遗传规划算法思想,结合化学物质的本质特点,运用进化操作来实现化合物的合成设计和筛选。文中针对算法运用讨论了函数集、终止集问题,通过计算元素组成的字符串的化合价的结果来确定适应度函数,既符合化学学科的本质规律,又满足了算法的要求。通过复制、交换和突变操作,经过多代次的进化终止,取得了满意的结果。从实验可以看到,经过遗传规划算法的操作,得到了很多合理的化合物设计和筛选结果。所以说,该方法的应用有效地促进了化合物实验合成和筛选。文章还针对其实用性,从化学本质出发,提出了建议和研究方向。可以说本文是遗传规划在化学化合物合成筛选中运用的成功探索,同时也为进一步研究打下了坚实的基础。
Adopting the idea of new genetic programming algorithm in computer science, combined with the essential characteristics of chemical substances, the evolutionary operation is used to realize the compound design and screening of compounds. In this paper, we discuss the function set and termination set problem for the algorithm. The fitness function is determined by calculating the valence of the string composed of elements, which not only meets the nature of the chemical discipline, but also meets the requirements of the algorithm. Through the duplication, exchange and mutation operation, after many generations of evolution termination, and achieved satisfactory results. From the experiment we can see that after the operation of genetic programming algorithm, we get a lot of reasonable compound design and screening results. Therefore, the application of this method has effectively promoted the experimental synthesis and screening of compounds. The article is also aimed at its practicality, starting from the chemical nature, put forward suggestions and research directions. It can be said that this article is a successful exploration of the application of genetic programming in the synthesis and screening of chemical compounds and also laid a solid foundation for further research.