X Ray Pdf Regression

X-ray PDF regression is a technique for predicting the X-ray pair distribution function based on the graph structure of nanomaterials. The goal of this task is to extract features from the atomic-level graph representation of nanomaterials using methods such as graph neural networks, and to regress their corresponding X-ray pair distribution functions. This helps to gain a deeper understanding of the relationship between the microstructure and properties of nanomaterials, accelerating the design and development process of new materials.