Problem
Research questions and friction points this paper is trying to address.
Automated Structure Elucidation
Multimodal Spectra
Zero-shot Generalization
Organic Chemistry
Multi-Agent Closed-Loop Reasoning for Organic Structure Elucidation from Multimodal Spectra
🤖 AI Summary
This study addresses the limited generalizability of conventional spectral interpretation to unseen samples by proposing MACROS, a multi-agent system that simulates expert iterative hypothesis testing and closed-loop reasoning. By integrating multimodal spectral data with large-scale training, the model develops emergent chemical intuition and autonomously learns underlying spectral correlations rather than merely memorizing patterns. Experimental results demonstrate that MACROS achieves precise zero-shot structural elucidation of organic molecules. Furthermore, in human-AI collaborative scenarios, the system enhances efficiency sixfold and improves accuracy by 40%, significantly overcoming the generalization bottleneck in automated structural analysis.
📝 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 experimental spectra-molecule pairs, it natively supports arbitrary combinations of routine spectroscopic techniques. It achieves unprecedented zero-shot generalization to diverse real-world samples, correctly identifying synthetic compounds, natural products and metabolites above 500 Da with 1D NMR. Remarkably, MACROS spontaneously recovers textbook spectroscopic correlations from unassigned data and exhibits emergent chemical intuition such as a ring-first parsing preference, learning fundamental chemical principles rather than memorizing database patterns. MACROS augments chemists via collaboration to deliver sixfold faster, 40% more accurate elucidation. MACROS establishes a scalable foundation for fully automated structure elucidation, and catalyzes accelerated molecular discovery toward autonomous laboratories.
Innovation
Methods, ideas, or system contributions that make the work stand out.
Multi-Agent System
Closed-Loop Reasoning
Zero-Shot Generalization
Emergent Chemical Intuition
Organic Structure Elucidation
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