Nature

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

Molecular dynamics (MD) simulations are an indispensable tool for computational discovery in fields as diverse as energy storage, catalysis, and biological processes 1,2,3. While the atomic forces ...
Nature

Decoding potential lncRNA and disease associations through graph representation learning and gradient boosting with histogram

Long noncoding RNAs (lncRNAs) are important regulators and promising targets for complex diseases. They have manifested dense relationships with various diseases. Although laboratory techniques have ...