Feedback to Reasoning: LLM-Assisted Molecular Optimization with Domain Feedback and Historical Reasoning (2026.findings-acl)
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Wenhan Gao, Xiran Fan, Chin-Chia Michael Yeh, Jiarui Sun, Yuzhong Chen, Menghai Pan, Mahashweta Das, Yi Liu
| Challenge: | Existing methods for molecular optimization do not leverage domain feedback and historical knowledge with reasoning traces and chemical insights. |
| Approach: | They propose a conversational molecular optimization pipeline that enables LLMs to accumulate and retrieve past actions, rationales, and feedback. |
| Outcome: | The proposed framework transforms LLMs from passive text generators into agentic experts that learn both actions and reasoning from experience. |
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