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Molecular toxicity prediction based on meta graph isomorphism network
Yunchuan HUANG, Yongquan JIANG, Juntao HUANG, Yan YANG
Journal of Computer Applications    2024, 44 (9): 2964-2969.   DOI: 10.11772/j.issn.1001-9081.2023091286
Abstract208)   HTML7)    PDF (1150KB)(232)       Save

To obtain more accurate molecular toxicity prediction results, a molecular toxicity prediction model based on meta Graph Isomorphism Network (GIN) was proposed, namely Meta-MTP. Firstly, graph isomorphism neural network was used to obtain molecular characterization by using atoms as nodes, bonds as edges, and molecules as graph structures. The pre-trained model was used to initialize the GIN to obtain better parameters. A feedforward Transformer incorporating layer-wise attention and local enhancement was introduced. Atom type prediction and bond prediction were used as auxiliary tasks to extract more internal molecular information. The model was trained through a meta learning dual-level optimization strategy. Finally, the model was trained using Tox21 and SIDER datasets. Experimental results on Tox21 and SIDER datasets show that Meta-MTP has good molecular toxicity prediction ability. When the number of samples is 10, compared to FSGNNTR (Few-Shot Graph Neural Network-TRansformer) model in all tasks, the Area Under the ROC Curve (AUC) of Meta-MTP is improved by 1.4% and 5.4% respectively. Compared to three traditional graph neural network models, Graph Isomorphism Network (GIN), Graph Convolutional Network (GCN), and Graph Sample and AGgrEgate (GraphSAGE), the AUC of Meta-MTP improves by 18.3%-23.7% and 7.3%-22.2% respectively.

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