面向结构-性质关系发现的可解释空间描述符的进化设计
Evolutionary Design of Interpretable Spatial Descriptors for Structure-Property Relationship Discovery
Aditya Raghavan, Sergei V Kalinin
AI 速览：作者提出用遗传算法优化空间分区与池化操作，构建可解释的空间描述符，用于图像到局部谱和迟滞回线的回归预测。
Structure property prediction is a classical task in machine learning, ranging from molecular activity and materials properties to local functional responses measured in microscopy. For image-based regression, two choices define the information available to the predictor: the size of the image neighborhood and the spatial resolution retained within it. A small neighborhood can omit relevant surrounding structure, whereas a large, finely sampled neighborhood can introduce redundant or irrelevant information. Here, we develop a framework for constructing spatial descriptors for prediction of local spectra and hysteresis loops. We benchmark regression models, use SHAP maps to examine their spatial attribution, and explore the effect of the patch size and compression to establish the relationship between predictive accuracy and descriptor dimensionality. We then use a genetic algorithm to optimize spatial partitions and the assignment of mean, minimum, and maximum pooling operations. Each retained region contributes an explicit measurement of the image, allowing the search to balance prediction error against the number of descriptor values. Cartesian and polar constructions provide complementary ways to organize this information. The resulting descriptors make it possible to examine where spatial detail is needed, where regional summaries are sufficient, and how these choices depend on the predictor and the measured response. The same approach can be used for molecules and solids once the genetic algorithm rules for these are established.