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Xin Zhao1, Shuyi Zhang1, Tao Zhang1
1School of Electronic and Information Engineering, Tianjin University, 92 Weijin Road, Tianjin, 300072, Tianjin, China.
本研究引入了一个图形神经网络 (GNN) 模型,用于在药物发现中高效的小规模毒性预测. JLGCN-MTT模型提高了准确性,特别是在有限的数据的情况下,有助于识别更安全的化合物.
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