Lingbo Li


2026

Offline preference optimization methods, such as Direct Preference Optimization (DPO), offer significant advantages in aligning Large Language Models (LLMs) with human values. However, achieving optimal performance with these methods typically involves additional hyperparameter tuning, resulting in substantial time overhead. Although prior work has proposed a range of improvements, these methods remain limited in effectiveness and have not fully eliminated reliance on hyperparameter tuning. In this work, we introduce RMiPO, a lightweight and efficient framework for offline preference optimization. RMiPO leverages intrinsic **R**esponse-level **M**utual **i**nformation for **P**reference **O**ptimization with hyperparameter modulation, dynamically decoupling preference contributions at negligible additional computational cost. Extensive experimental results demonstrate that RMiPO achieves consistently superior performance over existing methods while reducing training overhead by more than 15%. Our code is available at https://github.com/liavonpenn/rmipo.

2025

Recent LLMs exhibit limited effectiveness on molecular property prediction task due to the semantic gap between molecular representations and natural language, as well as the lack of domain-specific knowledge. To address these challenges, we propose MolRAG, a Retrieval-Augmented Generation framework integrating Chain-of-Thought reasoning for molecular property prediction. MolRAG operates by retrieving structurally analogous molecules as contextual references to guide stepwise knowledge reasoning through chemical structure-property relationships. This dual mechanism synergizes molecular similarity analysis with structured inference, while generating human-interpretable rationales grounded in domain knowledge. Experimental results show MolRAG outperforms pre-trained LLMs on four datasets, and even matches supervised methods, achieving performance gains of 1.1%–45.7% over direct prediction approaches, demonstrating versatile effectiveness. Our code is available at https://github.com/AcaciaSin/MolRAG.