Heterogeneous graph neural network traditional Chinese medicine target prediction method based on attention mechanism

A neural network and target prediction technology, applied in drug reference, alternative drugs, chemical machine learning, etc., can solve problems such as the limitation of obtaining neighborhood information, the utilization of traditional Chinese medicine and target data, and the inability to flexibly adjust the weight of different relationships, so as to avoid The effect of domain knowledge

Pending Publication Date: 2022-03-01
SOUTHEAST UNIV
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Problems solved by technology

However, at present, most herbal medicine target predictions simply use the existing Chinese medicine database to search from herbs to chemical components to targets, and use existing Chinese medicine analysis software to build component target networks and obtain analysis results. Effective use of relevant data
Moreover, there are certain flaws in the prediction thinking from herbs to components to targets: most traditional Chinese medicines contain many components, and many of them are still undiscovered. Approaches to explore targets that hav

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  • Heterogeneous graph neural network traditional Chinese medicine target prediction method based on attention mechanism
  • Heterogeneous graph neural network traditional Chinese medicine target prediction method based on attention mechanism
  • Heterogeneous graph neural network traditional Chinese medicine target prediction method based on attention mechanism

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[0043] In order to make the objectives, technical solutions and advantages of the present invention clearer, the present invention will be further described below in conjunction with specific embodiments and accompanying drawings. It should be understood that the preferred embodiments described here are only used to illustrate and explain the present invention, and It is not intended to limit the invention.

[0044] A kind of traditional Chinese medicine target prediction method based on attention mechanism heterogeneous graph neural network of the present invention, comprises the steps of following sequential execution successively:

[0045] 1. Input module

[0046] Given a dataset of herbs H, targets T, efficacy F, and pathways P, the interaction relationship between herbs and targets is defined as {(h,e ht ,t),(t,e th ,h)|h∈H,t∈T}, where e ht = 1 means that the target t is the target of the herb h. Similarly, the herb-efficacy relationship and the target-pathway relations

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Abstract

The invention discloses an attention mechanism-based heterogeneous graph neural network traditional Chinese medicine target prediction method, which sequentially comprises the following steps of: 1, constructing a traditional Chinese medicine target heterogeneous graph according to input traditional Chinese medicine target related data, and initializing a feature vector of each node; 2, extracting all node pairs in the herbal medicine target heterogeneous graph, obtaining a message vector of each node pair through a message passing mechanism, aggregating the attention vector and the message vector to each corresponding node by using an aggregation mechanism, mapping the vectors of the nodes back to specific distribution of the types of the nodes, and generating feature representation of a target node; and 3, predicting the interaction relationship between the traditional Chinese medicine target pairs by using a bilinear layer and two full-connection layers. By extracting the topological structure and semantic information of the traditional Chinese medicine target heterogeneous network, the vector representation capable of fully expressing rich features of the traditional Chinese medicine and the target is generated, and the traditional Chinese medicine target prediction problem can be more effectively solved.

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Application Information

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Owner SOUTHEAST UNIV
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