Article molecule generation method, device and equipment, and storage medium

A molecular and article technology, applied in the field of computer-aided article design, which can solve problems such as label imbalance

Pending Publication Date: 2021-01-08
SHENZHEN INST OF ADVANCED TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0005] The embodiment of the present application provides a method, device, equipment, and storage medium for generating an item molecule, which can solve the problem that the related molecule generation model has certain limitations and is easily affected by label imbalance

Method used

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  • Article molecule generation method, device and equipment, and storage medium
  • Article molecule generation method, device and equipment, and storage medium
  • Article molecule generation method, device and equipment, and storage medium

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Embodiment Construction

[0130] In the following description, specific details such as specific system structures and technologies are presented for the purpose of illustration rather than limitation, so as to thoroughly understand the embodiments of the present application. It will be apparent, however, to one skilled in the art that the present application may be practiced in other embodiments without these specific details. In other instances, detailed descriptions of well-known systems, devices, circuits, and methods are omitted so as not to obscure the description of the present application with unnecessary detail.

[0131] It should be understood that when used in this specification and the appended claims, the terms "comprising", "comprising", "having" and variations thereof mean "including but not limited to", unless otherwise stated With particular emphasis on. The terms "first", "second", "third", etc. are only used for distinguishing descriptions, and should not be construed as indicating ...

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Abstract

The invention is suitable for the technical field of computer aided article design, and provides an article molecule generation method, device and equipment and a storage medium. The method comprisesthe following steps: inputting a first molecular diagram structure and a first connection tree structure of a source molecule into a molecule generation model, and encoding the first molecular diagramstructure and the first connection tree structure through the molecule generation model to obtain embedded representation of the source molecule; decoding based on the structure information of each substructure in the label set and the embedded representation to generate a second connection tree structure of the target molecule; and decoding the second connection tree structure to obtain a secondmolecular diagram structure of the target molecule. The structure information of each substructure in the tag set and the embedded representation of the source molecule are combined for decoding, sothat the structure information of each substructure in the tag set can be well utilized to predict the connection tree structure of the target molecule, the reasonability of the prediction result is improved, and the influence of tag imbalance is relieved.

Description

technical field [0001] The present application belongs to the technical field of computer-aided article design, and in particular relates to a method, device and storage medium for generating article molecules. Background technique [0002] Computer-aided item design is an emerging field combining computer with biology and chemistry, among which item molecular generation is an important research direction in this field, such as drug molecule generation or new material molecule generation. With computer assistance, knowledge can be automatically obtained from data and target molecular structures with better physical and chemical properties can be generated, which can reduce the dependence on expert knowledge, and at the same time reduce the time and money costs caused by experiments on massive molecular data, which is of great importance. practical significance. [0003] In related technologies, the source molecules with poor physical and chemical properties and the target m...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F30/27G06N3/04G06N3/08
CPCG06F30/27G06N3/08G06N3/084G06N3/045
Inventor 郑奕嘉吴红艳蔡云鹏纪超杰
Owner SHENZHEN INST OF ADVANCED TECH
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