公开(公告)号：US20220392585A1

公开(公告)日：2022-12-08

申请号：US17820688

申请日：2022-08-18

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

Inventor： Shanzhuo ZHANG ,  Lihang LIU ,  Yueyang HUANG ,  Donglong HE ,  Xiaomin FANG ,  Xiaonan ZHANG ,  Fan WANG ,  Jingzhou HE

IPC: G16C20/70 ,  G16C20/30 ,  G06N3/08

Abstract: A method and apparatus for training a compound property prediction model, a device, a storage medium and a program product. A implementation of the method comprises: acquiring an unannotated compound data set; pre-training a graph neural network using the unannotated compound data set to obtain a pre-trained graph neural network; acquiring a plurality of annotated compound data sets, each annotated compound data set being annotated with one kind of compound property; and performing multi-task training on the pre-trained graph neural network using the plurality of annotated compound data sets, to obtain a compound property prediction model, the compound property prediction model being used to predict a plurality kinds of properties of a compound.