机器学习在化学合成及表征中的应用

孙婕, 李子昊, 张书宇

Application of Machine Learning in Chemical Synthesis and Characterization

SUN Jie, LI Zihao, ZHANG Shuyu

图2 输入数据形式以分子图和SMILES字符为例的RF模型

Fig.2 RF of molecular graph and SMILES as input data forms