The paper introduces DiffGCMS, a discrete graph diffusion model that generates molecular structures directly from GC–EI–MS spectra, and couples it with a large language model for post‑processing. In the first stage, DiffGCMS produces candidate structures; the LLM then validates, repairs, and reranks these candidates while offering interpretable explanations of fragment‑ion peaks. On a large NIST 20 test set, the combined approach improves accuracy and ensures 100% candidate validity for small molecules, demonstrating the value of spectrum‑aware post‑processing.
By Changlin Liu, Tianyu Yi, Chengchun Liu, Boxuan Zhao, Fanyang Mo
arXiv:2607. 23607v1 Announce Type: new Abstract: Molecular structure elucidation from tandem mass spectra (MS/MS) is a central inverse problem in analytical chemistry.
By Xin Zhao, Yumin Liu, Zhuo Li, Weichu Zheng, Feng Zhu, Xiaokang Yang, Yaohui Jin, Yanyan Xu
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.
arXiv:2604. 16648v2 Announce Type: replace Abstract: Tandem mass spectrometry is prominent in scientific discovery workflows for identifying unknown small molecules, yet high-throughput structural elucidation remains challenging.
By Montgomery Bohde, Hongxuan Liu, Mrunali Manjrekar, Magdalena Lederbauer, Shuiwang Ji, Runzhong Wang, Connor W. Coley
arXiv:2608.30910v1 Announce Type: new
Abstract: Spectroscopic structure elucidation is central to molecular analysis, but recent Large Language Model (LLM)-based methods mostly formulate it as direct...
By Xuanle Zhao, Xinyuan Cai, Xiang Cheng, Bo Xu
Large language models (LLMs) are widely applied across chemical tasks, such as molecular property prediction, which underpins drug discovery. Molecular LLMs represent a molecule through several modalities, notably a 1D SMILES sequence or a 2D molecular graph.
arXiv:2607. 04774v1 Announce Type: new Abstract: Untargeted tandem mass spectrometry (MS/MS) detects thousands of small molecules per biological sample, yet most go unidentified because they are absent from spectral libraries.
By Xujun Che, Xiuxia Du, Depeng Xu
arXiv:2606. 29776v1 Announce Type: cross Abstract: 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.
By Zheng Fang, Chen Yang, Yusen Tan, Yunpeng Zhao, Fanjie Xu, Hongxin Xiang, Hanyu Sun, Hanyu Gao, Xiaojian Wang, Wenjie Du, Yuqiang Li, Jun Xia
arXiv:2608. 10480v1 Announce Type: new Abstract: Large language models (LLMs) are widely applied across chemical tasks, such as molecular property prediction, which underpins drug discovery.
By Junwoo Park, Minyoung Shin, Cheol Soon Lee, Sujee Lee
arXiv:2608. 12083v1 Announce Type: cross Abstract: Graph Neural Networks (GNNs) achieve strong predictive performance on graph-structured data across domains such as chemistry, biology, and network analysis, yet they provide no intrinsic explanation of their predictions.
By David Bechtoldt, Sidney Bender
arXiv:2610.12067v1 Announce Type: cross
Abstract: Elucidating molecular structures from spectra is a foundational problem in chemical and materials characterization, yet remains challenging due to sp...
By Chenghao Jia, Mengdi Liu, Hong Chang, Shiguang Shan, Xilin Chen
arXiv:2606. 03057v1 Announce Type: cross Abstract: Large language models (LLMs) are increasingly used for molecular tasks, but it remains unclear which molecular representation to use.
By Arun Raja, Garrett M. Morris, Kian Ming A. Chai