MolSafeEval introduces a safety benchmark for AI molecular generators that combines heterogeneous safety data into a knowledge graph for LLM-based detection of unsafe molecules.
InProceedings of the 40th International Conference on Machine Learning, volume 202 ofProceedings of Machine Learning Research, pages 27611–27629
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MolSafeEval: A Benchmark for Uncovering Safety Risks in AI-Generated Molecules
MolSafeEval introduces a safety benchmark for AI molecular generators that combines heterogeneous safety data into a knowledge graph for LLM-based detection of unsafe molecules.