公开(公告)号：WO2023072993A1

公开(公告)日：2023-05-04

申请号：PCT/EP2022/079888

申请日：2022-10-26

Applicant: COVESTRO DEUTSCHLAND AG

Inventor： GAO, Han ,  LIU, Hao ,  GUO, Ruijing ,  ZHANG, Mengyang ,  THOMPSON-COLÓN, Jim A.

IPC: G16C20/10 ,  G06N3/00 ,  G16C20/70

Abstract: A method and system for determining a target recipe of a compound with desired attributes are provided in the invention, characterized in that the method comprises: a) performing simulation synthesis for each of a plurality of recipes, and calculating on the simulation synthesis one or more descriptors of each recipe, wherein the descriptors are used to characterize the simulated product of a corresponding recipe; b) performing synthesis for each of a plurality of recipes, and measuring one or more properties of each recipe, wherein the properties are used to describe the attributes of a corresponding recipe; c) training one or more machine learning models by using the values of the descriptors and the properties obtained by step a) and step b) as training samples, wherein the machine learning models correlates the descriptors of the recipes with the properties of the recipes; and d) generating a plurality of candidate recipes, performing simulation synthesis for each of the plurality of candidate recipes, and, using the trained machine learning model obtained by step c), to predict one or more properties of each candidate recipe, thus determining one or more target recipes from the plurality of candidate recipes.