公开(公告)号：US20220198330A1

公开(公告)日：2022-06-23

申请号：US17534841

申请日：2021-11-24

Applicant: Alibaba Group Holding Limited

Inventor： Qi Zhang ,  Jinquan Sun ,  Yu Wang

IPC: G06N20/00

Abstract: Generation of a molecular structure of a chemical compound is disclosed. A target agent is trained based on a first reward and a second reward, the first reward being a reward determined by a model likelihood of a target neural network model, the second reward being a reward self-defined based on target requirements, and the target agent being used to determine a molecular compound structure. A target molecular structure of a chemical compound is generated using the target agent.