Multi-Agent Closed-Loop Reasoning for Organic Structure Elucidation from Multimodal Spectra

Excerpt

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. Despite decades of computational efforts, no existing system achieved reliable reasoning over unseen spectra. Here, we propose MACROS, a multi-agent system automating structure elucidation by emulating expert iterative hypothesis-testing. Trained on 100M simulated and 1.6M experime