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1.发明申请公开(公告)号：US20230005572A1
公开(公告)日：2023-01-05
申请号：US17687809
申请日：2022-03-07
Inventor： Zhiyuan CHEN , Xiaomin FANG , Fan WANG
Abstract: A molecular structure acquisition method, an electronic device and a storage medium, which relate to the field of artificial intelligence such as deep learning, are disclosed. The method may include: performing, for an initial seed, 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 candidate molecular structures, and selecting some molecular structures from the candidate molecular structures as progeny molecular structures; and performing evolutionary learning on the progeny molecular structures, taking the progeny molecular structures after evolutionary learning as the seed, and repeating the first processing until convergence reaches an optimization objective, and when the convergence reaches the optimization objective, a newly selected molecular structure is taken as a desired molecular structure.
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公开(公告)号：US20230115984A1
公开(公告)日：2023-04-13
申请号：US18064812
申请日：2022-12-12
Inventor： Zhiyuan CHEN , Xiaomin FANG , Fan WANG , Jingzhou HE
Abstract: The present disclosure provides a method for training a model, a method and an apparatus for generating molecules, and relates to the technical field of computer technology, particularly the technical field of artificial intelligence. The particular implementation may include: obtaining first molecular samples and second molecular samples; determining molecular difference information based on the first molecular samples and the second molecular samples; training an initial encoding module and an initial generation module based on the molecular difference information to obtain a target encoding module and a target generation module; and determining a molecule generation model based on the target encoding module and the target generation module.
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