Molecular feature determination method, related device and equipment

A technology for molecular characteristics and device determination, applied in the field of artificial intelligence, can solve problems such as inability to describe molecular chemical characteristics well, lack of chemical characteristics of atoms and chemical bonds, etc.

Pending Publication Date: 2022-06-24
HUAWEI CLOUD COMPUTING TECH CO LTD
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  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0004] However, the SMILES expression lacks the representation of the chemical characteristics of atoms and chemical bonds, and the molecular structure is also implicit in the

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  • Molecular feature determination method, related device and equipment
  • Molecular feature determination method, related device and equipment
  • Molecular feature determination method, related device and equipment

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Embodiment Construction

[0069] The technical solutions in the embodiments of the present application will be clearly and completely described below with reference to the drawings in the embodiments of the present application. Obviously, the described embodiments are only a part of the embodiments of the present application, but not all of the embodiments.

[0070] The terms "first", "second", "third", "fourth", etc. (if any) in the description and claims of this application and the above-mentioned drawings are used to distinguish similar objects and are not necessarily used to describe a specific order or sequence. It is to be understood that data so used can be interchanged under appropriate circumstances so that the embodiments described herein can be practiced in sequences other than those illustrated or described herein. In addition, the terms "comprising" and "having" and any variations thereof, are intended to cover non-exclusive inclusion, for example, a process, method, system, product or dev...

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Abstract

The embodiment of the invention discloses a molecular feature determination method, a related device and equipment, which are used for improving the accuracy of determined molecular features. In the method provided by the embodiment of the invention, a target molecular map is acquired, then N node features and M edge features are acquired based on the target molecular map, N and M are integers greater than 1, and the N node features and the M edge features are further processed by using a pre-trained molecular representation model to obtain target molecular features. The pre-trained molecular representation model comprises an encoder and a decoder, when the molecular representation model is pre-trained, the encoder is used for encoding features of a training molecular graph, the decoder is used for reconstructing an encoding result of the encoder into a simplified molecular linear input specification SMILES expression, and parameters of the encoder and the decoder are iteratively adjusted.

Description

technical field [0001] The embodiments of the present application relate to the field of artificial intelligence, and in particular, to a method, related apparatus, and device for determining molecular features. Background technique [0002] With the continuous breakthroughs in the field of medicine and medicine, the life expectancy of the population has been significantly increased; at the same time, with the continuous deterioration of the natural environment, new complex diseases have also emerged. At the same time, despite the investment of billions of money and decades of time cost in drug research and development, the success rate of research and development is still extremely low, which urgently requires the intervention of new technical means to improve the efficiency and success rate of research and development. With the popularity of deep learning technology, the use of artificial intelligence technology for innovative applications in all walks of life has become a...

Claims

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Application Information

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IPC IPC(8): G16C20/50G16C20/70G06N3/04G06N3/08
CPCG16C20/50G16C20/70G06N3/084G06N3/045
Inventor 乔楠林歆远徐迟
Owner HUAWEI CLOUD COMPUTING TECH CO LTD
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