图神经网络模型预测和解释离子液体毒性的研究

冯海军, 章冰璇, 周健

Predicting and interpreting the toxicity of ionic liquids using graph neural network

Haijun FENG, Bingxuan ZHANG, Jian ZHOU

图8 4个数据集中出现频次最高的前15个原子基团的分布

Fig.8 Distribution of top 15 atoms or groups with the highest frequency of occurrence in 4 datasets