2 papers
cs.CL2026
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…
cond-mat.mtrl-sci2025
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…