公开(公告)号：US20230245727A1

公开(公告)日：2023-08-03

申请号：US18126887

申请日：2023-03-27

Applicant: BEIJING BAIDU NETCOM SCIENCE TECHNOLOGY CO., LTD.

Inventor： Donglong HE ,  Lihang Liu ,  Dayong Lin ,  Xiaomin Fang ,  Fan Wang ,  Jingzhou He

IPC: G16C20/30 ,  G16C20/50 ,  G16C20/70

CPC classification number: G16C20/30 ,  G16C20/50 ,  G16C20/70

Abstract: A computer-implemented method is provided. The method includes: obtaining feature information of a molecule to be represented, wherein the molecule includes a plurality of atoms; generating a fully connected graph of the plurality of atoms, wherein the fully connected graph includes a plurality of edges; generating, based on the feature information, a plurality of atom vector representations and a plurality of edge vector representations, wherein the plurality of atom vector representations correspond to the plurality of atoms, respectively, and the plurality of edge vector representations correspond to the plurality of edges, respectively; performing, based on the fully connected graph, at least one aggregation on the plurality of atom vector representations and the plurality of edge vector representations to obtain a plurality of updated atom vector representations; and generating, based on the plurality of updated atom vector representations, a molecular vector representation of the molecule.