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6 GCM模型在4个数据集的测试集上的预测值和实验值的奇偶校验图

Fig.6 Parity plot of the predicted values with experimental values by the GC model on the testsets of 4 datasets