图神经网络模型预测和解释离子液体毒性的研究
Predicting and interpreting the toxicity of ionic liquids using graph neural network
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 |
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Predicting and interpreting the toxicity of ionic liquids using graph neural network |
| Haijun FENG, Bingxuan ZHANG, Jian ZHOU |
| 图9 4个数据集中正负毒性贡献最高的前15个原子基团的权重分布 |
| Fig.9 Distributions of top 15 atomic weights for both positive and negative contributions in 4 datasets |
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