分子超图神经网络的分子超图神经网络

Junwu Chen1,2, Philippe Schwaller1,2

  • 1Laboratory of Artificial Chemical Intelligence (LIAC), Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.

PubMed
概括

分子超图和分子超图神经网络 (MHNNs) 捕获了超出对联连接的复杂化学结构. MHNNs准确地预测有机半导体的光电子特性,优于现有的模型.

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