MFG: Multi-turn Feedback Guided Molecular Optimization

Özetle: 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.

Özet

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 $text{GeLLM}^{3}text{O}$ ($70.81%$).

Orijinal Özet (İngilizce)

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 $text{GeLLM}^{3}text{O}$ ($70.81%$).

Kaynak: arXiv:2610.18851 · PDF