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基于图形对比学习和部分特征掩盖的分子性质预测.

Kunjie Dong1, Xiaohui Lin1, Yanhui Zhang1

  • 1School of Computer Science and Technology, Dalian University of Technology, Dalian, 116024, China.

Journal of molecular graphics & modelling
|March 22, 2025
PubMed
概括

这项研究引入了一种新的分子图对比学习方法 (FMGCL),以改善分子性质预测. FMGCL通过掩盖特征来增强样本生成,保留化学语义,以便更好地获得先前的知识.

关键词:
相反的学习学习.药物发现 药物发现图形增强的图形增强方法图表神经网络的神经网络分子属性预测的预测

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