Papers by Jiyu Cui
Boosting LLM’s Molecular Structure Elucidation with Knowledge Enhanced Tree Search Reasoning (2025.acl-long)
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Xiang Zhuang, Bin Wu, Jiyu Cui, Kehua Feng, Xiaotong Li, Huabin Xing, Keyan Ding, Qiang Zhang, Huajun Chen
| Challenge: | Molecular structure elucidation involves deducing a molecule’s structure from various types of spectral data, which is crucial in chemical experimental analysis. |
| Approach: | They propose a Knowledge-enhanced reasoning framework for Molecular Structure Elucidation that leverages Monte Carlo Tree Search for test-time scaling as a plugin to extend the LLMs’ coverage of the chemical structure space. |
| Outcome: | The proposed framework significantly improves on both GPT-4o-mini and GPT4o, and a specialized molecule-spectrum scorer improves performance. |