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: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
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: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: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:2508. 02641v2 Announce Type: replace-cross Abstract: Molecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics.
By Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque, Daniel S. Levine, Sushree Jagriti Sahoo, Brandon M. Wood, Kyle Michel, Muhammed Shuaibi, Gregory J. O. Beran, Viachaslau Bernat, Misko Dzamba, Xiang Fu, Meng Gao, Xingyu Liu, Benjamin K. Miller, Keian Noori, Lafe J. Purvis, Tingling Rao, Ammar Rizvi, Matt Uyttendaele, Andrew J. Ouderkirk, Chiara Daraio, C. Lawrence Zitnick, Arman Boromand, Noa Marom, Zachary W. Ulissi, Anuroop Sriram