178 citations · 685 across the 15 of their papers we have counts for
15 papers
A Physical Response-and-Memory Model for Muon Optimization
Yinze Hu, Hongjun Xiang, Xingao Gong +1
Training large language models is costly. How low a loss the same compute can ultimately reach depends on how each step's gradient is converted into a weight update; the rule that…
Rethinking Scientific Discovery in the Agentic Era
Yining Zheng, Yuxin Wang, Jiahao Lu +27
Artificial intelligence has advanced scientific discovery, but most AI4Science systems remain fragmented tools that rely on humans to coordinate problem formulation, literature gro…
Linear Scaling Calculation of Atomic Forces and Energies with Machine Learning Local Density Matrix
Zaizhou Xin, Yang Zhong, Xingao Gong +1
Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we…
Universal Machine Learning Kohn-Sham Hamiltonian for Materials
Yang Zhong, Hongyu Yu, Jihui Yang +3
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persi…
Transferable Machine Learning Approach for Predicting Electronic Structures of Charged Defects
Yuxing Ma, Yang Zhong, Yu Hongyu +2
The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of de…
Accelerating the electronic-structure calculation of magnetic systems by equivariant neural networks
Yang Zhong, Binhua Zhang, Hongyu Yu +2
Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found…
Accelerating the calculation of electron-phonon coupling by machine learning methods
Yang Zhong, Zhiguo Tao, Weibin Chu +2
Electron-phonon coupling (EPC) plays an important role in many fundamental physical phenomena, but the high computational cost of the EPC matrix hinders the theoretical research on…
Capturing long-range interaction with reciprocal space neural network
Hongyu Yu, Liangliang Hong, Shiyou Chen +2
Machine Learning (ML) interatomic models and potentials have been widely employed in simulations of materials. Long-range interactions often dominate in some ionic systems whose dy…
General time-reversal equivariant neural network potential for magnetic materials
Hongyu Yu, Boyu Liu, Yang Zhong +5
This study introduces time-reversal E(3)-equivariant neural network and SpinGNN++ framework for constructing a comprehensive interatomic potential for magnetic systems, encompassin…
Spin-Dependent Graph Neural Network Potential for Magnetic Materials
Hongyu Yu, Yang Zhong, Liangliang Hong +4
The development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potenti…
Two-Dimensional Node-Line Semimetals in a Honeycomb-Kagome Lattice
J. L. Lu, W. Luo, X. Y. Li +4
Recently, the concept of topological insulators has been generalized to topological semimetals, including three-dimensional (3D) Weyl semimetals, 3D Dirac semimetals, and 3D node-l…
Polarization Enhancement in Perovskite Superlattices by Oxygen Octahedral Tilts
X. Z. Lu, X. G. Gong, H. J. Xiang
Interface engineering in perovskite oxide superlattices has developed into a flourishing field, enabling not only further tuning of the exceptional properties, but also giving acce…
Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach
H. J. Xiang, Bing Huang, Erjun Kan +2
Diamond silicon (Si) is the leading material in current solar cell market. However, diamond Si is an indirect band gap semiconductor with a large energy difference (2.4 eV) between…
Giant Ferroelectric Polarization of CaMn7O12 Induced by a Combined Effect of Dzyaloshinskii-Moriya Interaction and Exchange Striction
X. Z. Lu, M. -H. Whangbo, Shuai Dong +2
By extending our general spin-current model to non-centrosymmetric spin dimers and performing density functional calculations, we investigate the causes for the helical magnetic or…
General Theory for the Ferroelectric Polarization Induced by Spin-Spiral Order
H. J. Xiang, E. J. Kan, Y. Zhang +2
The ferroelectric polarization of triangular-lattice antiferromagnets induced by helical spin-spiral order is not explained by any existing model of magnetic-order-driven ferroelec…