Crystal Structure Determination from Powder Diffraction Patterns with Generative Machine Learning.

Powder X-ray diffraction (PXRD) is a cornerstone technique in materials characterization. However, complete structure determination from PXRD patterns alone remains time-consuming and is often intractable, especially for novel materials. Current machine learning (ML) approaches to PXRD analysis predict only a subset of the total information that comprises a crystal structure.

An all-atom protein generative model.

Proteins mediate their functions through chemical interactions; modeling these interactions, which are typically through sidechains, is an important need in protein design. However, constructing an all-atom generative model requires an appropriate scheme for managing the jointly continuous and discrete nature of proteins encoded in the structure and sequence. We describe an all-atom diffusion model of protein structure, Protpardelle, which instantiates a "superposition" over the possible sidechain states, and collapses it to conduct reverse diffusion for sample generation.