4 papers
How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning?
Yufeng Wang, Lu Wei, Lin Liu +2
Mass spectrometry (MS) is a powerful analytical technique for identifying small molecules, yet determining complete molecular structures directly from tandem mass spectra (MS/MS) r…
Spectra-to-Structure and Structure-to-Spectra Inference Across the Periodic Table
Yufeng Wang, Peiyao Wang, Lu Wei +4
X-ray Absorption Spectroscopy (XAS) is a powerful technique for probing local atomic environments, yet its interpretation remains limited by the need for expert-driven analysis, co…
XDIP: A Curated X-ray Absorption Spectrum Dataset for Iron-Containing Proteins
Yufeng Wang, Peiyao Wang, Lu Wei +6
Earth-abundant iron is an essential metal in regulating the structure and function of proteins. This study presents the development of a comprehensive X-ray Absorption Spectroscopy…
Variational Transformer Ansatz for the Density Operator of Steady States in Dissipative Quantum Many-Body Systems
Lu Wei, Zhian Jia, Yufeng Wang +2
The transformer architecture, known for capturing long-range dependencies and intricate patterns, has extended beyond natural language processing. Recently, it has attracted signif…