Genetic optimization of homogeneous catalysts

We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing molecular catalyst structures using well-suited fitness functions to achieve a set of...本研究提出NaviCatGA工具包，这是一款通用型遗传算法 (genetic algorithm)，可借助适配的适应度函数优化分子催化剂结构，以实现一系列……