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Molecular structure acquisition method, device, electronic equipment and storage medium

A molecular structure and acquisition method technology, applied in the fields of artificial intelligence and deep learning, can solve problems such as low efficiency and high cost, and achieve the effects of improving processing efficiency, optimizing molecular structure, and reducing implementation costs

Active Publication Date: 2022-05-27
BEIJING BAIDU NETCOM SCI & TECH CO LTD
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AI Technical Summary

Problems solved by technology

This method relies heavily on expert knowledge and requires a large number of biochemical experiments, so there are problems such as high cost and low efficiency

Method used

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  • Molecular structure acquisition method, device, electronic equipment and storage medium
  • Molecular structure acquisition method, device, electronic equipment and storage medium
  • Molecular structure acquisition method, device, electronic equipment and storage medium

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Embodiment Construction

[0026] Exemplary embodiments of the present disclosure are described below with reference to the accompanying drawings, which include various details of the embodiments of the present disclosure to facilitate understanding and should be considered as exemplary only. Accordingly, those of ordinary skill in the art will recognize that various changes and modifications of the embodiments described herein can be made without departing from the scope and spirit of the present disclosure. Also, descriptions of well-known functions and constructions are omitted from the following description for clarity and conciseness.

[0027] In addition, it should be understood that the term "and / or" in this document is only an association relationship for describing associated objects, indicating that there can be three kinds of relationships, for example, A and / or B, which can mean that A exists alone, and A exists at the same time and B, there are three cases of B alone. In addition, the char...

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Abstract

The disclosure provides a molecular structure acquisition method, device, electronic equipment, and storage medium, which relate to artificial intelligence fields such as deep learning, wherein the method may include: performing the following first processing on the initial seed: generating M molecules according to the seed structure, M is a positive integer greater than one; M molecular structures are used as molecular structures to be selected, and some molecular structures are selected from the molecular structures to be selected as offspring molecular structures; evolutionary learning is performed on offspring molecular structures, and the evolution The learned child molecular structure is used as a seed, and the first process is repeatedly performed until the optimization target is converged, wherein, when the optimization target is converged, the latest selected molecular structure is used as the required molecular structure. Applying the solutions described in the present disclosure can reduce implementation costs and improve processing efficiency.

Description

technical field [0001] The present disclosure relates to the technical field of artificial intelligence, and in particular, to a molecular structure acquisition method, device, electronic device and storage medium in the fields of deep learning and the like. Background technique [0002] Molecular structure optimization is an important part of the drug development process, and its goal is to obtain molecular structures that meet specific properties / requirements. [0003] In the traditional way, the optimization of molecular structure involves the intersection of multiple disciplines such as chemistry, pharmacy, and materials science. Usually, the molecular structure is determined through the analysis and experiment of pharmaceutical experts, that is, the desired molecular structure is obtained. This method relies heavily on expert knowledge and requires a large number of biochemical experiments, so there are problems such as high cost and low efficiency. SUMMARY OF THE INV...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/50
CPCG16C20/50G16C20/70G06N3/126G06N20/00
Inventor 陈致远方晓敏王凡
Owner BEIJING BAIDU NETCOM SCI & TECH CO LTD
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