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Liu et al., “Integrating chemical priors and physical laws to mitigate hallucinations in structure-based drug design”

The NUS/Harbin-led team identifies a domain-specific form of generative-AI hallucination: molecular candidates can receive strong predicted binding scores while violating basic chemistry or producing physically impossible atomic arrangements. Its DrugRPG framework incorporates chemical-foundation-model priors and differentiable physical constraints during molecule generation, reducing severe steric clashes by 65.4% relative to the reported state-of-the-art baseline and increasing by 28.6% the share of generated candidates meeting combined potency, stability, and synthetic-feasibility criteria.