MolSafeEval: A Benchmark for Uncovering Safety Risks in AI-Generated Molecules

摘要

Current molecular generation benchmarks emphasize task complexity, molecule novelty, and property alignment; they largely overlook a critical concern: the potential safety risks of AI-generated molecules. In practice, many generative models may produce molecules with toxic, reactive, or otherwise hazardous characteristics—posing hidden dangers that remain insufficiently addressed. To address this gap, we introduce MolSafeEval, a benchmark dedicated to evaluating and analyzing the safety risks of molecular generation. Unlike prior approaches that rely on narrow toxicity predictors, MolSafeEval integrates heterogeneous safety knowledge—ranging from toxicological databases to hazard rules—into a structured molecular safety knowledge graph. This graph serves as a foundation for large language model–based reasoning, enabling systematic detection and explanation of unsafe features in generated compounds. We further categorize molecular generative models into four representative task types—unconditional generation, property optimization, target protein–based design, and text-based generation—and provide standardized datasets and safety evaluation protocols for each.