Training method and device for determining neural network of molecular inverse synthetic route

Abstract

The invention provides a training method and a device for determining a neural network of a molecular inverse synthesis route. The method comprises the following steps: for a plurality of molecules, when the inverse synthesis route of each molecule is determined, a hierarchical learning concept is adopted, the training process of the molecular inverse synthesis route which needs to be explored toa large depth is split into multiple layers for training, and the complete inverse synthesis reaction process is replaced by the multiple layers of molecular inverse synthesis routes; after the training of one layer of molecular reverse synthesis route is completed, representative molecules are selected as starting molecules of the next layer of molecular reverse synthesis route by means of a molecular screening mode, so that the exploration efficiency of the molecular reverse synthesis route can be effectively improved, and the accurate cost value information of the molecules can be extractedmore efficiently. By means of the layering mode, a large amount of calculation expenditure caused by determination of the molecular reverse synthesis route is greatly reduced, and on the basis that the accuracy of the molecular reverse synthesis route is guaranteed, the time for determining the molecular reverse synthesis route is shortened.

Description

technical field [0001] The present application relates to the technical field of artificial intelligence, in particular to a neural network training method, device, equipment and readable storage medium for determining molecular retrosynthetic routes. Background technique [0002] In recent years, with the rapid development of artificial intelligence technology, it has been gradually introduced into various scientific fields and plays an important role. In the field of chemistry, due to the infinite variety of chemical reactions under different conditions, in the past, when preparing compound molecules, researchers needed a lot of time and energy to design a reasonable organic synthesis route. By designing organic synthesis routes, researchers can greatly improve the efficiency of researchers in the development of chemical drug molecules and other compounds. [0003] At present, the methods for molecular retrosynthetic route design based on artificial intelligence include t...

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Problems solved by technology

[0004] However, it takes a long time to design molecular retrosynthetic routes using the above methods, and the above methods need to determine the maximum exploration height at the initial stage of building the molecular retrosynthesis tree. It is difficult for complex molecules to complete the construction of molecular retrosynthetic trees within a limited height; on the contrary, if the maximum exploration height is too large, the time required will increase exponentially, resulting in lower efficiency and accuracy of molecular retrosynthetic route design. Low

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