公开(公告)号：US20220122697A1

公开(公告)日：2022-04-21

申请号：US17565282

申请日：2021-12-29

Applicant: Beijing Baidu Netcom Science Technology Co., Ltd.

Inventor： Lihang LIU ,  Jieqiong Lei ,  Xiaomin Fang ,  Donglong He ,  Fan Wang

IPC: G16C20/30 ,  G16C20/70 ,  G16C20/20 ,  G06N5/02

Abstract: A method for predicting a compound property, apparatuses, an electronic device, a computer readable storage medium, and a computer program product are provided. The method includes: for each first sample compound of first sample compounds, acquiring spatial structure information of a spatial structure formed by atoms and chemical bonds that constitute the first sample compound; training, using the first sample compounds as input samples and pieces of corresponding spatial structure information as output samples, to obtain a spatial structure prediction model; and continuing training, using second sample compounds as input samples and pieces of corresponding property information as output samples, to obtain the compound property prediction model on the basis of the spatial structure prediction model.