Yong Wei

collaborators

2 papers

physics.chem-ph2026

cuSOAP: a GPU-accelerated Generator of Smooth Overlap of Atomic Positions Descriptor

Hongyu Yan, Yuqing Xia, Yong Wei +2

The Smooth Overlap of Atomic Positions (SOAP) descriptor is one of the most widely adopted representations of atomic environments in molecular machine learning, but the cost of eva…

cond-mat.dis-nn2024

Linear-Scaling Potential-Free Data-Driven Molecular Dynamics for Arbitrary-Sized Water Clusters $(H_{2} O)_{n}$

Hongyu Yan, Yong Wei, Minghan Chen +1

Conventional molecular dynamics (MD) simulation approaches, such as $ab initio$ MD (AIMD) and empirical force field MD (EFFMD), face significant trade-offs between physica…

cuSOAP: a GPU-accelerated Generator of Smooth Overlap of Atomic Positions Descriptor

Linear-Scaling Potential-Free Data-Driven Molecular Dynamics for Arbitrary-Sized Water Clusters (H2​O)n​

Linear-Scaling Potential-Free Data-Driven Molecular Dynamics for Arbitrary-Sized Water Clusters $(H_{2} O)_{n}$