Compound property prediction method and device, computer equipment and readable storage medium

Abstract

The embodiment of the invention discloses a compound property prediction method and device, computer equipment and a readable storage medium, and relates to the computer vision technology of artificial intelligence. Specifically, the method is characterized in that the chemical structure information of a target compound can be obtained, the chemical structure information comprises atoms and chemical bonds; a chemical structure diagram corresponding to the chemical structure information is generated according to the chemical structure information, and a chemical structure diagram comprises nodes corresponding to the atoms and edges corresponding to the chemical bonds; original node characteristics of the nodes and original edge characteristics of the edges are constructed; according to theoriginal node characteristics of the nodes and the original edge characteristics of the edges, multiple rounds of message propagation on the edges are performed to obtain the propagation state information of the edges after the multiple rounds of message propagation; target characteristics of the edges are obtained according to the propagation state information; the property of the target compoundis predicted according to the target characteristics of the edges, and the property prediction result of the target compound is outputted. The method is advantaged in that scientific research of thescheme greatly improves accuracy of compound property prediction.

Description

technical field [0001] The present invention relates to the technical field of artificial intelligence, in particular to a compound property prediction method, device, computer equipment and readable storage medium. Background technique [0002] In drug analysis, how to judge or predict some properties of substances such as chemical and biological properties based on the structure of compounds such as proteins, such as toxicity, solubility, carcinogenicity, etc., is a very important task. [0003] The current way to predict the properties of compounds is to use artificial intelligence (AI, Artificial Intelligence) to achieve. For example, tasks such as property prediction can be modeled as classification problems in AI machine learning. Specifically, the structural formula of a compound such as a protein can be converted into a vector in the Euclidean space by means of representation learning, and then it can be classified by a neural network such as a convolutional neural ...

AI Technical Summary

Problems solved by technology

However, compounds such as protein chemical structures do not have such a lattice structure, resulting in lower accuracy of property prediction

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