Knowledge-Embedded Message-Passing Neural Networks: Improving Molecular Property Prediction with Human Knowledge
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DOI: 10.1021/acsomega.1c03839
Abstract: The graph neural network (GNN) has become a promising method to predict molecular properties with end-to-end supervision, as it can learn molecular features directly from chemical graphs in a black-box manner. However, to achieve high… read more here.
Keywords: knowledge embedded; knowledge; property; message passing ... See more keywords