Data-driven material reverse design method and system

Abstract

The invention discloses a data-driven material reverse design method and system, and the method comprises the following steps: firstly, obtaining the material data of a formed material sample; then, according to the material data, respectively selecting a machine learning model of a corresponding relationship between each performance parameter and a design parameter; searching and selecting parameters of each machine learning model by adopting a cross validation method based on the material data to obtain a modified machine learning model of a corresponding relationship between each performance parameter and a design parameter, and taking the modified machine learning model as a fitness function of each performance parameter of the genetic algorithm; and finally, carrying out optimizationsolution by adopting a genetic algorithm. According to the invention, a non-dominated sorting mode and a crowded distance sorting mode are adopted in the genetic algorithm; multi-objective optimization solution is realized, a penalty factor does not need to be introduced, the technical defects that all possibilities cannot be exhausted in a search space in traditional grid search and a design result is inaccurate due to a penalty factor introduction process are overcome, and the comprehensiveness and the accuracy of material reverse design are improved.

Description

technical field [0001] The invention relates to the technical field of new material design, in particular to a data-driven material reverse design method and system. Background technique [0002] In material science research, there is a kind of material reverse design requirement. This kind of requirement hopes to use the expected dependent variable, such as material performance to deduce independent variables such as composition or experimental conditions, that is, to recommend the next experimental point based on the existing material experimental results. (The next experimental point is to reversely obtain the components or experimental conditions that may meet the expected dependent variable), and then use the experimental method to verify whether the design is correct. Specifically, reverse material design is to reverse design the composition, structure and corresponding preparation process of the material based on the performance requirements of the material. After th...

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Problems solved by technology

[0007] The purpose of the present invention is to provide a data-driven material reverse design method and system to overcome the inaccurate design results caused by the inability of the search space in the existing machine learning method to exhaust all possibilities and the introduction of penalty factors in the multi-objective solving process Improve the comprehensiveness and accuracy of material reverse design

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