Towards end-to-end structure determination from x-ray diffraction data using deep learning

G Guo, J Goldfeder, L Lan, A Ray, AH Yang… - npj Computational …, 2024 - nature.com
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 physics-AI dialogue in drug design

PA Vargas-Rosales, A Caflisch - RSC Medicinal Chemistry, 2025 - pubs.rsc.org
A long path has led from the determination of the first protein structure in 1960 to the recent
breakthroughs in protein science. Protein structure prediction and design methodologies …