Artificial intelligence-based retrosynthesis prediction method and device, equipment and storage medium

Abstract

Embodiments of the invention disclose an artificial intelligence-based retrosynthesis prediction method and device, equipment and a storage medium. The method comprises the following steps of: acquiring a graph structure of a product molecule and attribute features of atoms in the product molecule; predicting a fracture chemical bond in the product molecule at least according to the graph structure of the product molecule and the attribute features of atoms in the product molecule through a graph neural network model; carrying out bond breaking treatment on the product molecule based on the fracture chemical bond to obtain at least one synthon; and predicting a reactant molecule at least according to a character string corresponding to a retrosynthesis reaction type, a character string corresponding to the product molecule and a character string corresponding to the at least one synthon through a sequence learning model. According to the method, the prediction precision of the retrosynthesis reaction of an organic compound can be effectively improved, so the prediction process of the retrosynthesis reaction of the organic compound is easier to visualize and is more interpretable.

Description

technical field [0001] The present application relates to the technical field of artificial intelligence (AI), in particular to a method, device, equipment and storage medium for retrosynthesis prediction of organic compound molecules. Background technique [0002] Today, new organic compounds play an increasingly important role in fields such as materials, agriculture, environmental and medical sciences. Given a new organic compound, relevant technicians need to determine the synthetic route of the organic compound in order to efficiently and accurately produce the organic compound; it can be seen that it is very important to quickly and accurately determine the synthetic route for a given organic compound. Work. The process of deriving the corresponding reactants for a given organic compound is called a retrosynthetic reaction. [0003] In recent years, with the rise and rapid development of artificial intelligence technology, retrosynthetic reaction prediction has gradu...

AI Technical Summary

Problems solved by technology

[0004] The inventors of the present application found that although the above-mentioned retrosynthetic reaction prediction method can predict the SMILES string of the reactant according to the SMILES string of the product through the sequence learning model, these sequence learning models generally cannot capture the molecular graph from the SMILES string. structure information, and molecular graph structure information often plays a very important role in the process of retrosynthetic prediction

In summary, the prediction accuracy of the current retrosynthetic prediction method still needs to be improved

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