MFG: Multi-turn Feedback Guided Molecular Optimization

arXiv:2610.18851v1 Announce Type: new Abstract: Multi-objective molecular optimization is a critical process in drug discovery that aims to modify a given molecule to simultaneously improve multiple properties while maintaining a similar overall structure. This process often requires iterative modifications guided by computational or experimental feedback. Recent large language model (LLM)-based methods have begun to explore this iterative approach; however, these methods are not explicitly trained to leverage such feedback, while existing approaches primarily focus on single-turn molecular optimization. To address this gap, we introduce Multi-turn Feedback Guided (MFG) molecular optimization, a reinforcement learning framework that trains an LLM to progressively optimize molecules using feedback from previous turns. MFG introduces a feedback vector capturing both property improvements and source molecule similarity, alongside a feedback-aligned reward function that promotes progressive improvement across turns. We apply MFG over $\text{GeLLM}^{3}\text{O}$, a state-of-the-art LLM model for multi-objective molecular optimization, evaluate $\text{GeLLM}^{3}\text{O-MFG}$ on ten multi-objective molecular optimization tasks. The results demonstrate that $\text{GeLLM}^{3}\text{O-MFG}$ achieves the highest average similarity-constrained success rate ($81.50%$), outperforming the base model $\text{GeLLM}^{3}\text{O}$ ($70.81%$).

Abstract:Multi-objective molecular optimization is a critical process in drug discovery that aims to modify a given molecule to simultaneously improve multiple properties while maintaining a similar overall structure. This process often requires iterative modifications guided by computational or experimental feedback. Recent large language model (LLM)-based methods have begun to explore this iterative approach; however, these methods are not explicitly trained to leverage such feedback, while existing approaches primarily focus on single-turn molecular optimization. To address this gap, we introduce Multi-turn Feedback Guided (MFG) molecular optimization, a reinforcement learning framework that trains an LLM to progressively optimize molecules using feedback from previous turns. MFG introduces a feedback vector capturing both property improvements and source molecule similarity, alongside a feedback-aligned reward function that promotes progressive improvement across turns. We apply MFG over $\text{GeLLM}^{3}\text{O}$, a state-of-the-art LLM model for multi-objective molecular optimization, evaluate $\text{GeLLM}^{3}\text{O-MFG}$ on ten multi-objective molecular optimization tasks. The results demonstrate that $\text{GeLLM}^{3}\text{O-MFG}$ achieves the highest average similarity-constrained success rate ($81.50%$), outperforming the base model $\text{GeLLM}^{3}\text{O}$ ($70.81%$).

Artificial Intelligence (cs.AI); Machine Learning (cs.LG); Quantitative Methods (q-bio.QM)

arXiv:2610.18851 [cs.AI]

(or arXiv:2610.18851v1 [cs.AI] for this version)

https://doi.org/10.48550/arXiv.2610.18851 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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MFG: Multi-turn Feedback Guided Molecular Optimization

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