Method, device, equipment and medium for extracting formula-performance statistical correlation

CN122930261APending Publication Date: 2026-10-16CHANGCHUN INSTITUTE OF APPLIED CHEMISTRY CHINESE ACADEMY OF SCIENCES
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Patent Information

Application Number
CN202611320665.X
Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
Filing Date
2026-08-28
Publication Date
2026-10-16

AI Technical Summary

Technical Problem

[0003]传统配方-性能建模方法主要包括:基于人工特征的统计回归模型,通常仅能预测单一或少数性能指标;基于向量化输入的机器学习模型,将多个性能指标作为多输出回归任务,但缺乏对标签空间结构的建模

Benefits of technology

[0009]The beneficial effects of this invention are as follows: The method for extracting the statistical correlation between formulation and performance provided by this invention first extracts formulation graph embedding features and test condition features from the target formulation data, which can encode the formulation component information into a graph structure representation and simultaneously acquire test condition information; then, the formulation graph embedding features are mapped to initial performance features and label space message passing is performed based on an adaptive label graph structure, which can refine the initial performance features in the label space using a label graph structure dynamically constructed in advance based on the statistical correlation between different performance indicators in large-scale data; then, the formulation graph embedding features, test condition features, and refined label graph features are used as the initial representations of formulation nodes, condition nodes, and performance nodes in the ternary graph structure, and message passing is performed within the ternary graph structure, which can realize the ternary interaction between formulation information, condition information, and performance information, so that the condition information can correct the extraction process of performance features; finally, based on the corrected performance features, the loss of multiple prediction tasks is adaptively weighted and balanced, and the statistical correlation between formulation and performance is output, which can automatically balance the weights of each prediction task in a multi-task learning framework without relying on manual experience to set the weights of each task. This invention can extract statistical correlations between formulation and performance on large-scale data without explicit modeling of process conditions, thereby improving the data processing efficiency and applicability of related computing devices in scenarios where process conditions are missing or extremely complex.

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Abstract

The application discloses a formula-performance statistical correlation extraction method and device, equipment and medium, and relates to the cross field of polymer materials and artificial intelligence, comprising: obtaining target formula data and extracting formula graph embedding features and test condition features; mapping the formula graph embedding features into initial performance features, performing label space message passing based on the initial performance features and a pre-constructed adaptive label graph structure, and obtaining label graph refined features; taking the formula graph embedding features, the test condition features and the label graph refined features as initial representations of nodes in a tripartite graph structure, performing message passing in the tripartite graph structure, controlling correction strength, and obtaining corrected performance features; and based on the corrected performance features, adaptively weighting and balancing losses of multiple prediction tasks, and outputting formula-performance statistical correlations. In this way, the formula-performance statistical correlations are extracted on large-scale data without explicit modeling of process conditions.
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