arxivcs.LGcs.CL2026-07-01
MolSafeEval: A Benchmark for Uncovering Safety Risks in AI-Generated Molecules
Tong Xu, Xinzhe Cao, Zhihui Zhu, Keyan Ding, Huajun Chen
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, react…