arXiv:2512. 19733v3 Announce Type: replace-cross Abstract: Molecular structure elucidation from spectroscopic data is a long-standing challenge in Chemistry, traditionally requiring expert interpretation.
By Federico Ottomano, Yingzhen Li, Alex M. Ganose
arXiv:2608. 16082v1 Announce Type: new Abstract: Infrared (IR) spectra provide characteristic signals of molecular structure, which are often interpreted by experts via functional-group identification or library matching, making the process time-consuming and ambiguous.
By Yusen Tan, Hongyu Zhan, Hai-tao Yu, Changxi Chi, Wenjie Du, Jun Xia
arXiv:2512. 18531v2 Announce Type: replace-cross Abstract: One-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products.
By Frank Hu, Jonathan M. Tubb, Dimitris Argyropoulos, Sergey Golotvin, Mikhail Elyashberg, Grant M. Rotskoff, Matthew W. Kanan, Thomas E. Markland
The paper introduces MSAlign, a lightweight model that aligns frozen foundation models for mass spectra (DreaMS) and molecules (MolDeBERTa) to improve metabolite identification from MS/MS spectra. It presents a unified framework for representation alignment and contrastive learning, demonstrates that a score fusion strategy further boosts performance at minimal cost, and addresses evaluation challenges by quantifying distribution shift in data splitting strategies. All resources, including datasets, splits, and code, are publicly released to promote reproducible research.
By Paul Krzakala, Gabriel Melo, Camille Lan\c{c}on, Charlotte Laclau, R\'emi Flamary, Etienne Th\'evenot, Florence d'Alch\'e-Buc
arXiv:2608. 13341v1 Announce Type: cross Abstract: Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging.
By Yusen Tan, Yixuan Chen, Zheng Fang, Pan Liu, Yifan Li, Qinyu Guo, Zhedong Lin, Yuqiang Li, Xiangxiang Zeng, Tong Wang, Jun Xia
Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise. While artificial intelligence has advanced this field, current methods face a critical trade-off: database retrieval cannot identify novel scaffolds, while de novo molecular structure elucidation models operate as black boxes, lacking the atom-level interpretability required for rigorous scientific validation.