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7 原子对离子液体毒性的贡献图谱

Fig.7 Maps of atomic contribution to toxicity of ILs