Alibaba Group Holding Limited
METHOD AND SYSTEM FOR GENERATING MOLECULAR STRUCTURE OF CHEMICAL COMPOUND

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.