Mingwei Ye | Searcharxiv

arXiv2026

Draft-Refine-Optimize: Self-Evolved Learning for Natural Language to MongoDB Query Generation

Natural Language to MongoDB Query Language (NL2MQL) is essential for democratizing access to modern document-centric databases. Unlike Text-to-SQL, NL2MQL faces unique challenges from MQL's procedural aggregation pipelines, deeply nested schemas, and ambiguous value grounding. Existing approaches use static prompting or one-shot refinement, which inadequately model these complex contexts and fail to systematically leverage execution feedback for persistent improvement. We propose EvoMQL, a self-evolved framework that unifies evidence-grounded context construction with execution-driven learning through iterative Draft-Refine-Optimize (DRO) cycles. Each cycle uses draft queries to trigger query-aware retrieval, dynamically building compact evidence contexts that resolve schema ambiguities and ground nested paths to concrete values. The model then undergoes online policy optimization with execution-based rewards and curriculum scheduling, with refined models feeding back into subsequent cycles for progressive evolution. Overall, EvoMQL achieves state-of-the-art execution accuracy of 76.6% on the EAI in-distribution benchmark and 83.1% on the TEND out-of-distribution benchmark, outperforming the strongest open-source baselines by up to 9.5% and 5.2%, respectively. With only 3B activated parameters, this closed-loop paradigm enables scalable, continuous improvement of NL2MQL systems in production.

cs.DB↗

arXiv2025

Reasoning-Enhanced Large Language Models for Molecular Property Prediction

Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and lack of chemical reasoning capabilities. Traditional machine learning models struggle with task transferability, while specialized molecular language models provide little insight into their decision-making processes. To address these limitations, we propose \textbf{MPPReasoner}, a multimodal large language model that incorporates chemical reasoning for molecular property prediction. Our approach, built upon Qwen2.5-VL-7B-Instruct, integrates molecular images with SMILES strings to enable comprehensive molecular understanding. We develop a two-stage training strategy: supervised fine-tuning (SFT) using 16,000 high-quality reasoning trajectories generated through expert knowledge and multiple teacher models, followed by Reinforcement Learning from Principle-Guided Rewards (RLPGR). RLPGR employs verifiable, rule-based rewards that systematically evaluate chemical principle application, molecular structure analysis, and logical consistency through computational verification. Extensive experiments across 8 datasets demonstrate significant performance improvements, with MPPReasoner outperforming the best baselines by 7.91\% and 4.53\% on in-distribution and out-of-distribution tasks respectively. MPPReasoner exhibits exceptional cross-task generalization and generates chemically sound reasoning paths that provide valuable insights into molecular property analysis, substantially enhancing both interpretability and practical utility for chemists. Code is available at https://anonymous.4open.science/r/MPPReasoner-12687.

cs.LG↗