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自主监督学习与化学意识的碎片化,以有效地预测分子性质

Ailin Xie1, Ziqiao Zhang1, Jihong Guan2

  • 1Shanghai Key Lab of Intelligent Information Processing, and School of Computer Science, Fudan University, 200438 Shanghai, China.

Briefings in bioinformatics
|August 20, 2023
PubMed
概括

本研究介绍了化学意识碎片化有效分子性质预测 (CAFE-MPP),一种新的自我监督学习方法. CAFE-MPP通过专注于关键化学子结构来改进分子表示,在多个数据集上表现优于现有的方法.

关键词:
相反的学习学习学习.分子性质预测分子性质预测分子碎片化 分子碎片化

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