Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging. Conventional interpretation is labor-intensive, relies on prior knowledge and reference spectra, and is difficult to scale, whereas most machine-learning methods are tailored to individual tasks or datasets, require large labeled training sets, and transfer poorly across analytical objectives and experimental datasets.
arXiv:2607. 19816v1 Announce Type: cross Abstract: Determining molecular structures from spectroscopic data remains fundamentally challenging because the inverse problem is intrinsically underdetermined: individual spectra are sparse, low-dimensional, and encode only partial structural evidence relative to the vast space of possible molecules.
By Chengchun Liu, Zhiyuan Yan, Li Yuan, Hao Li, Boxuan Zhao, Yonghong Tian, Bartosz A. Grzybowski, Fanyang Mo
arXiv:2607. 26164v1 Announce Type: new Abstract: Automated molecular structure elucidation from infrared (IR) spectroscopy data has seen significant advancements in recent years, but its broad applicability is limited by a reliance on pre-determined chemical formulas provided as auxiliary model inputs.
By Ethan J. Mick, Campbell A. Sweet, Matthias J. Young, Derek T. Anderson
arXiv:2606. 30961v1 Announce Type: cross Abstract: Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species.
By Jacob W. Toney, Samir Darouich, Yiran Wang, Aaron G. Garrison, Johannes K\"astner, Heather J. Kulik
arXiv:2602. 22822v3 Announce Type: replace Abstract: Tandem mass spectrometry (MS/MS) is central to small molecule identification, but current deep learning systems for spectrum prediction still remain difficult to evaluate and deploy in practice.
By Yunhua Zhong, Yixuan Tang, Yifan Li, Pan Liu, Zhiwen Yang, Jie Yang, Jun Xia
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
arXiv:2607. 19406v1 Announce Type: new Abstract: Structural elucidation from Nuclear Magnetic Resonance (NMR) data remains a fundamental bottleneck across chemistry, materials science, and biology.
By Irina Espejo Morales, Damon Hinz, Marvin Alberts, Geraud Krawezik, Haewon Jeong, Shirley Ho
arXiv:2608. 14720v1 Announce Type: cross Abstract: Following the molecular discovery and synthesis revolutions, scalable automated structure elucidation from routine spectroscopic data remains an outstanding challenge.
By Bingsen Xue, Zhuojun Jiang, Jianhao Zhang, Mingcheng Gu, Yizhe Yuan, Yongtai Zhuo, Yifan Zhang, Li Wang, Ya Su, Yue Yuan, Jiang Liu, Xueqian Kong, Cheng Jin
arXiv:2603. 23101v3 Announce Type: replace Abstract: Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intelligence.
By Yutang Ge, Yaning Cui, Hanzheng Li, Jun-Jie Wang, Fanjie Xu, Jinhan Dong, Yongqi Jin, Dongxu Cui, Peng Jin, Guojiang Zhao, Hengxing Cai, Tianci Yangfeng, Xueqing Chen, Hongshuai Wang, Rong Zhu, Linfeng Zhang, Xiaohong Ji, Zhifeng Gao
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:2606. 09541v1 Announce Type: cross Abstract: Single-Molecule Force Spectroscopy (SMFS) provides unprecedented insights into biomolecular mechanics, yet the high-throughput generation of force-extension trajectories creates a severe data curation bottleneck.
By Jorge Rodriguez-Ramos