Nature

De novo atomic protein structure modeling for cryoEM density maps using 3D transformer and HMM

Accurately building 3D atomic structures from cryo-EM density maps is a crucial step in cryo-EM-based protein structure determination. Converting density maps into 3D atomic structures for proteins ...

Novel generative AI model enables atomic-scale prediction of protein-protein interactions

Proteins are the molecular workhorses of the human body. They perform a vast range of essential functions, from building ...
Nature

Realistic atomic model for charge storage and charging dynamics of amorphous porous carbons

Amorphous porous carbons have been widely used as electrodes for energy storage. However, due to their structural heterogeneity and complex pore topology, the absence of reliable atomic carbon models ...

Interpretable AI in materials discovery: Uncovering how models make predictions

A method to interpret artificial intelligence (AI) models used in materials discovery by analyzing their learned features has ...