Powder crystallography is the experimental science of determining the structure of
molecules provided in crystalline-powder form, by analyzing their x-ray diffraction (XRD) …

The revolution in materials in the past century was built on a knowledge of the atomic
arrangements and the structure-property relationship. The sine qua non for obtaining …

Determining the structure of a protein has been a decades-long open question. A protein's
three-dimensional structure often poses nontrivial computation costs, when classical …

Determining the atomic-level structure of a protein has been a decades-long challenge.
However, recent advances in transformers and related neural network architectures have …

Motivation Accurately identifying ligands plays a crucial role in the process of structure-
guided drug design. Based on density maps from X-ray diffraction or cryogenic-sample …

Direct methods based on iterative projection algorithms can determine protein crystal
structures directly from X-ray diffraction data without prior structural information. However …

A major challenge in materials science is the determination of the structure of nanometer
sized objects. Here we present a novel approach that uses a generative machine learning …

Many technologically important material properties are underpinned by disorder and short-
range structural correlations; therefore, elucidating structure–property relationships in …

Spectroscopic data, particularly diffraction data, are essential for materials characterization
due to their comprehensive crystallographic information. The current crystallographic phase …

When solving a structure of a protein from single-wavelength anomalous diffraction X-ray
data, the initial phases obtained by phasing from an anomalously scattering substructure …