METHOD AND APPARATUS FOR OPTIMIZING SYNTHETIC CONDITIONS FOR GENERATION OF TARGET PRODUCTS

    公开(公告)号:US20230063171A1

    公开(公告)日:2023-03-02

    申请号:US17745374

    申请日:2022-05-16

    IPC分类号: G05B19/418

    摘要: A method of optimizing synthetic conditions includes receiving a graph-type descriptor comprising at least one of structural information of at least one reactant and structural information of a target product to be synthesized by the reactant; determining combinations of synthetic conditions for generating the target product by applying the graph-type descriptor to a prediction neural network model; selecting at least one initial condition combination from among the combinations based on a first confidence corresponding to a yield of the combinations; updating the prediction neural network model based on a ground-truth yield obtained from a result of an experiment with the initial condition combination; determining a priority of the combinations based on the updated prediction neural network model; and determining subsequent combinations of synthetic conditions based on the determined priority.