physics.chem-ph · 2026-10-05 · No. 134
Chemical Physics, 2026-10-05.
2 new papers in physics.chem-ph. Titles, authors,
abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →
01 — The papers
2 entries-
01
Electronic Density versus Geometry for Machine-Learned Molecular Absorption Spectra
Siddharth Dhanpal, Peter Elliott, Paolo Emilio Trevisanutto, Alin M. Elena, Gilberto Teobaldi
physics.chem-ph · cond-mat.mtrl-sci · cs.LG
Molecular optical absorption spectroscopy provides a direct probe of electronic structure and is widely used for molecular identification, interpretation of photophysical behaviour, and planning of spectroscopy experiments. Calculating the absorption spectra using first-principle excited-state methods, however, is computationally demanding, at least compared to ground-state calculations, which limits their routine application across large...
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02
Explainable Molecular Structure Inference from GC--MS with Diffusion Models and LLM Reranking
Changlin Liu, Tianyu Yi, Chengchun Liu, Boxuan Zhao, Fanyang Mo
physics.chem-ph · cs.LG · physics.comp-ph · physics.data-an
GC--EI--MS is an important technique for analyzing volatile and semivolatile compounds in complex samples. However, conventional methods rely heavily on reference spectral library matching, limiting their ability to identify compounds absent from these libraries and to infer complete molecular structures directly from fragmentation information. Here, we present DiffGCMS, a spectrum-conditioned discrete graph diffusion model for de novo...
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