MedRule-KG: A Knowledge-Graph--Steered Scaffold for Reliable Mathematical and Biomedical Reasoning
This work addresses reliability issues in mathematical and biomedical reasoning for LLM applications, offering a practical solution for early-stage drug discovery, though it appears incremental as it builds on existing methods with a new scaffold.
The authors tackled the problem of ensuring domain-consistent outputs from large language models in scientific reasoning and drug discovery by introducing MedRule-KG, a knowledge-graph scaffold with a verifier, which reduced violation counts by 83.2% compared to a baseline while improving exact match across 90 tasks.
We study how to impose domain-consistent structure on large language models (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.