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5 GCM模型在4个数据集上的训练loss曲线

Fig.5 Traning loss curve of the GCM mode on four datasets