Method and device for determining chemical synthesis route

Abstract

The invention discloses a method for determining a chemical synthesis route. The method includes the steps: receiving a chemical synthesis request for requesting a chemical synthesis route of a targetcompound; inputting the target compound to a classification model, and obtaining a reaction rule corresponding to the target compound, wherein the classification model is a machine learning model taking the compound as input and taking the reaction rule as the output; according to the reaction rule, performing decomposition inverse synthesis analysis on the target compound to obtain raw materialsrequired for synthesizing the target compound; and according to the raw materials, determining a chemical synthesis route corresponding to the target compound. The method realizes automatic design ofthe chemical synthesis route through the classification model, and the classification model has high accuracy and strong generalization ability, can be applied to the new reaction, and does not needto be trained again, thus improving the design efficiency of the chemical synthesis route. The present invention also discloses a training method, apparatus and device for a classification model and amedium.

Description

technical field [0001] The present application relates to the field of chemical engineering, in particular to a method and device for determining a chemical synthesis route. Background technique [0002] With the rapid development of organic chemistry and continuous breakthroughs in the research of synthetic chemistry, the design of synthetic routes has become crucial in various fields such as chemistry, chemical engineering, pharmaceuticals, and materials. A good synthetic route can not only enable chemical workers to quickly synthesize target compounds, but also bring greater profits to the industry. [0003] At present, the design of most chemical synthesis routes relies on the knowledge and experience of chemists themselves. With the continuous emergence of new reactions and new reagents, many chemists often fail to consider a variety of factors when designing routes, such as the level of yield, the number of synthetic steps, safety and environmental protection, and so ...

AI Technical Summary

Problems solved by technology

Among them, the chemical synthesis route design method based on similarity search can only design compounds with similar structures, which is not comprehensive and has great limitations; the chemical synthesis route desi

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