2 papers
physics.chem-ph2026
Multi-Agent Closed-Loop Reasoning for Organic Structure Elucidation from Multimodal Spectra
Bingsen Xue, Zhuojun Jiang, Jianhao Zhang +10
Following the molecular discovery and synthesis revolutions, scalable automated structure elucidation from routine spectroscopic data remains an outstanding challenge. Despite deca…
q-bio.QM2024
Language model driven: a PROTAC generation pipeline with dual constraints of structure and property
Jinsong Shao, Qineng Gong, Zeyu Yin +8
The imperfect modeling of ternary complexes has limited the application of computer-aided drug discovery tools in PROTAC research and development. In this study, an AI-assisted app…