Molecular feature determination method, related device and equipment

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...

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 expression of the character sequence, so the hidden space representation of the molecule obtained by the model cannot describe the chemical characteristics of the molecule well.

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