3 papers
cs.AI2026
An Agentic Workflow for Legacy HPC Modernization: Converting the Two-Electron-Integral Core of GAMESS
Yuzhong Shen, Masha Sosonkina, Peng Xu +1
Modernizing legacy Fortran is a problem of volume: the transformations are individually routine, but the codebases can be enormous, and across much of computational science the wor…
cond-mat.mtrl-sci2026
Uni-XAS: Alignment-Driven Bidirectional Multimodal Learning for X-ray Absorption Spectroscopy
Suyang Zhong, Yuhao Zhao, Boying Huang +6
X-ray absorption spectroscopy (XAS) is a key technique for probing local atomic environments, yet learning based modeling must bridge two heterogeneous modalities: 1D continuous sp…
cond-mat.mtrl-sci2026
Solving the inverse problem of X-ray absorption spectroscopy via physics-informed deep learning
Suyang Zhong, Boying Huang, Pengwei Xu +6
Resolving transient atomic configurations in non-crystalline or dynamic environments remains a fundamental bottleneck in the physical sciences. While X-ray absorption spectroscopy…