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

A molecular structure and acquisition method technology, which is applied in the field of electronic equipment, storage media, devices, and molecular structure acquisition methods, can solve the problems of high cost and low efficiency, achieve the effects of molecular structure optimization, improve processing efficiency, and reduce implementation costs

Active Publication Date: 2021-09-17
BEIJING BAIDU NETCOM SCI & TECH CO LTD
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  • Abstract
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  • Claims
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Problems solved by technology

This method relies heavily on expert knowledge and requires a large number of bi

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

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Embodiment Construction

[0026] Exemplary embodiments of the present disclosure are described below in conjunction with the accompanying drawings, which include various details of the embodiments of the present disclosure to facilitate understanding, and they should be regarded 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 disclosure. Also, descriptions of well-known functions and constructions are omitted in the following description for clarity and conciseness.

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

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Abstract

The invention provides a molecular structure acquisition method and device, electronic equipment and a storage medium, and relates to the field of artificial intelligence such as deep learning, and the method comprises the steps: for an initial seed, executing the following first processing: generating M molecular structures according to the seed, M being a positive integer greater than one; taking the M molecular structures as to-be-selected molecular structures, and selecting part of molecular structures from the to-be-selected molecular structures as offspring molecular structures; and performing evolutionary learning on the offspring molecular structure, taking the offspring molecular structure after evolutionary learning as a seed, repeatedly executing the first processing until convergence to an optimization target, and when convergence to the optimization target, taking the newly selected molecular structure as the required molecular structure. By applying the scheme provided by the invention, the implementation cost can be reduced, and the processing efficiency can be improved.

Description

technical field [0001] The present disclosure relates to the field of artificial intelligence technology, and in particular to methods, devices, electronic equipment, and storage media for obtaining molecular structures in fields such as deep learning. Background technique [0002] Molecular structure optimization is an important part of the drug development process, and its purpose is to obtain a molecular structure that meets specific properties / requirements. [0003] In the traditional way, molecular structure optimization involves the cross-disciplinarity of chemistry, pharmacy, and materials science. The molecular structure is usually determined through the analysis and experiments of pharmaceutical and chemical experts, that is, the required 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. Contents of the invention [000...

Claims

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Application Information

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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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