Deep Learning-Assisted Repurposing of Plant Compounds for Treating Vascular Calcification: An In Silico Study with Experimental Validation

Figure 2

The steps of representation learning in our model. (a) Integrating different dimensions of biomedical database into a heterogeneous network and representation learning with their local content features. (b) The end-to-end transformer for chemical SMILES representation learning. (c) Aggregating the local content features to global features through the heterogeneous network using the graph neural network. CTD: Comparative Toxicogenomic Database; SMILES: Simplified Molecular-Input Line-Entry System.

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