MedRule-KG: A Knowledge-Graph--Steered Scaffold for Reliable Mathematical and Biomedical Reasoning

Abstract: We study how to impose domain-consistent structure on LLMs used for scientific reasoning and early-stage drug discovery. We present MedRule-KG, a compact knowledge-graph scaffold paired with a lightweight verifier that steers generation toward mathematically and biomedically valid outputs. The system injects curated symbolic facts into prompts and then enforces rule satisfaction with a deterministic checker. We formalize generation as constrained inference, introduce a soft guidance surrogate suitable for decoding, and perform a thorough statistical analysis with uncertainty quantification. Across 90 tasks spanning reaction feasibility, metabolic compatibility, and toxicity screening, MedRule-KG reduces violation counts by 83.2\% relative to a strong chain-of-thought baseline while improving exact match. Results remain stable under stratification and scale with dataset size, and the verifier adds negligible latency, making the approach practical for interactive design.