1 citations · 1 across the 3 of their papers we have counts for
3 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
Hongyu Yan, Yong Wei, Minghan Chen +1
Conventional molecular dynamics (MD) simulation approaches, such as MD (AIMD) and empirical force field MD (EFFMD), face significant trade-offs between physica…
physics.chem-ph2023★ 1 cited
Chemical Environment Adaptive Learning for Optical Band Gap Prediction of Doped Graphitic Carbon Nitride Nanosheets
Chen Chen, Enze Xu, Defu Yang +5
This study presents a novel Machine Learning Algorithm, named Chemical Environment Graph Neural Network (ChemGNN), designed to accelerate materials property prediction and advance…