The invention relates to the technical field of computer-aided
material design, in particular to a material
chemical formula generation method based on performance sensitivity self-adaptive
stratified sampling, which comprises the following steps: inputting an element
list; querying a performance sensitivity
knowledge base to obtain a sensitivity level and an adjustment factor; analyzing the composite elements, extracting multi-dimensional element features, and quantitatively calculating element combination complexity; based on the element number, the sensitivity and the complexity, a corresponding sampling strategy is adaptively selected, and the sampling amount is dynamically allocated; generating a
chemical formula and de-weighting; and outputting a
chemical formula list and full-process
metadata. Through innovation of
resource allocation driven by performance sensitivity,
composite element atomic-scale analysis, feature space clustering and the like, on the premise that sampling representativeness and chemical rationality are guaranteed, the calculation efficiency is improved by dozens of times to hundreds of times, the
response time is reduced to the second level or the minute level, and the method has the advantages of being traceable, extensible and high in universality and has wide application prospects. And the material screening and discovery process is effectively accelerated.