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Updated: Sep 13, 2025

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PairReg:一种增强在等价图神经网络中分子结构表示的学习方法

Zhen Ren1, Yu Liu1, Sen Zhang1

  • 1Medical Information Engineering College, Gansu University of Traditional Chinese Medicine, Lanzhou, Gansu, China.

PloS one
|July 31, 2025
PubMed
概括

本研究介绍了PairReg,这是一种改进分子3D结构分析等价图形神经网络 (EGNNs) 的新方法. PairReg通过使用坐标信息来减轻过度平滑,提高模型性能和表征能力.

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