Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent — AI agent app

Zheng Fang, Chen Yang, Yusen Tan, Yunpeng Zhao, Fanjie Xu, Hongxin Xiang, Hanyu Sun, Hanyu Gao, Xiaojian Wang, Wenjie Du, Yuqiang Li, Jun Xia/Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model AgentUnknown

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. Here, we present NMRAgent, an evidential reasoning agent powered by large language models (LLMs) that bridges this gap by integrating specialized spectral analysis tools with chemical knowledge graphs. Unlike previous approaches, NMRAgent mimics the deductive reasoning of human experts: it takes experimental NMR spectra and molecular formula as input, plans the elucidation process, proposes candidate structures, verifies peak-atom consistency, and refines misaligned substructure through formula-aware fragment optimization. Enabled by its evidential reasoning, NMRAgent outperforms state-of-the-art methods, improving top-1 accuracy by 46.5% and Tanimoto similarity by 0.502 on a scaffold-split benchmark with novel scaffolds in the test set. Besides, we demonstrate the agent's practical utility by elucidating the structures of two previously unknown natural products isolated from Hydrangea davidii and Vitex trifolia, and by correcting structural misassignments in established literature. By combining high-accuracy prediction with transparent and evidence-based reasoning, NMRAgent establishes a new paradigm for interpretable AI in analytical chemistry.

agent app

Stars0

Forks0

HF Downloads—30d

Last commit—

Refreshed1mo ago

Project healthUnknownNo activity data.

Production readinessResearch / EarlyBest for exploration and prototyping.

Risk notesUnknown licenseVerify license before production use.

AgentHub Score

55 / 100

Composite score from 6 signals. How we score →

Active project

55Score

Growth

40C

Activity

30C

Documentation

70C+

Maturity

45C

Community

42C

Production

58C

GitHub stars · 39 days observed0 not enough history

snapshots

Repository activity · 39 days observedReal snapshots from pushed_at

inactivepushed

2026-07-262026-09-04

Practical assessment

Should you use it?

✓ Best for

Research and experimentation
Prototype development
Learning agentic patterns

◎ Strengths

Active community
Open source
Well-documented API

✕ Not ideal for

Untested at scale without validation
Teams without AI/ML expertise

⚠ Watch-outs

Review changelog before updating
Verify license for commercial use

Technical details

What's inside

Language—

License—

Sourcearxiv

Open source✗ No

Commercial use—

Docs—

Demo—

PaperarXiv ↗

AgentHub Score

Score 55/100

Below average

Alternatives

OccuReward: LLM-Guided Occupant-Centric Reward Shaping for Demographic Equity in Grid-Interactive Buildings

0 · agent app

Unaccountable Delegation, Fading Skills: Mapping the Risks of Workplace AI Agents

0 · agent app

SysEvolve: An AI-native, safe, autonomous adversarial attack-defense co-evolutionary system

0 · agent app

A Case Study on Emergent Cheating and Whistleblowing in Autonomous Research Swarms

0 · agent app

55 Compare all →

Recent activity

Latest commit ——

Indexed by AgentHub crawler1mo ago

Monitor for new releasesongoing