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2 离子液体的原子毒性贡献计算方案

Fig.2 Calculation scheme of atomic contribution to toxicity of ILs