Molecular map generation method and device

Abstract

The invention provides a molecular map generation method and device, and relates to the technical field of computers, in particular to the technical field of biological computing and the technical field of artificial intelligence. According to the specific implementation scheme, firstly, a molecular graph generation model is obtained, the molecular graph generation model comprises an atom prediction sub-model and a chemical bond prediction sub-model, then a start character is input into the atom prediction sub-model for atom prediction, and a candidate atom sequence is determined; finally, the candidate atom sequence is input into the chemical bond prediction sub-model for chemical bond prediction, a molecular graph corresponding to the candidate atom sequence is generated, generation of the molecular graph is completed through the two steps of candidate atom sequence generation and chemical bond generation between candidate atoms, the molecular graph generation effect can be effectively improved, and the generation efficiency of the molecular graph is improved. The molecular map generation difficulty is reduced, and the operation efficiency is improved.

Description

technical field [0001] The present disclosure relates to the field of computer technology, in particular to the field of biological computing technology and artificial intelligence technology, and in particular to a method and device for generating molecular graphs. Background technique [0002] In the fields of chemistry and drug discovery, screening molecules with drug properties from a huge chemical space is a major problem in drug design. Currently, virtual screening requires a lot of computational resources and time costs, and it is difficult to generate new molecular structure. The new drug design (de novo drug design) can narrow the search space of target chemical molecules, greatly improve the efficiency of drug design and reduce the cost. [0003] With the continuous development and progress of artificial intelligence, a large number of molecular generative models have emerged and have become an effective means of new drug design. The existing molecular generative ...

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Problems solved by technology

[0002] In the fields of chemistry and drug discovery, screening molecules with drug properties from a huge chemical space is a major problem in drug design. Currently, the virtual screening method consumes a lot of computing resources and time costs, and it is difficult to produce new molecules. molecular structure

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