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Training method and device for neural network for determining molecular retrosynthetic route

A neural network and synthesis route technology, applied in neural learning methods, biological neural network models, molecular design, etc., can solve the problems of low efficiency and accuracy, time-consuming, and time-increasing design of molecular retrosynthetic routes, and achieve improved exploration Efficiency, reduced time, effect of efficient extraction

Active Publication Date: 2021-02-12
TENCENT TECH (SHENZHEN) CO LTD
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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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  • Training method and device for neural network for determining molecular retrosynthetic route
  • Training method and device for neural network for determining molecular retrosynthetic route
  • Training method and device for neural network for determining molecular retrosynthetic route

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Embodiment Construction

[0063] In order to make the purpose, technical solution and advantages of the present application clearer, the implementation manners of the present application will be further described in detail below in conjunction with the accompanying drawings.

[0064] Reference will now be made in detail to the exemplary embodiments, examples of which are illustrated in the accompanying drawings. When the following description refers to the accompanying drawings, the same numerals in different drawings refer to the same or similar elements unless otherwise indicated. The implementations described in the following exemplary embodiments do not represent all implementations consistent with this application. Rather, they are merely examples of apparatuses and methods consistent with aspects of the present application as recited in the appended claims.

[0065] The following briefly introduces technologies and terms that may be used in the embodiments of the present application.

[0066] A...

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Abstract

The present application provides a neural network training method and device for determining molecular retrosynthetic routes. The method includes: for multiple molecules, when determining the retrosynthetic route of each molecule, the concept of layered learning is adopted to disassemble the training process of the molecular retrosynthetic route that needs to explore a large depth into multiple layers for training, and multi-layer The molecular retrosynthetic route replaces the complete retrosynthetic reaction process. After completing the training of a layer of molecular retrosynthetic route, the molecular screening method is used to select a representative molecule as the starting molecule of the next layer of molecular retrosynthetic route, which can effectively Improve the exploration efficiency of molecular retrosynthetic routes, and then more efficiently extract accurate molecular cost value information. By layering, it greatly reduces the large amount of calculation overhead caused by determining the molecular retrosynthetic route, and reduces the time for determining the molecular retrosynthetic route on the basis of ensuring the accuracy of the molecular retrosynthetic route.

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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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/50G06N3/04G06N3/08
CPCG16C20/50G06N3/08G06N3/045G16C20/10G16C20/70G06N3/092G06N3/098
Inventor 付悦谢昌谕廖奔犇郝建业张胜誉
Owner TENCENT TECH (SHENZHEN) CO LTD
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