一作ACL 2026Findings· Findings of ACL
M ol S afe E val: A Benchmark for Uncovering Safety Risks in AI -Generated Molecules
Tong Xu · Xinzhe Cao · Zhihui Zhu · Keyan Ding · Huajun Chen
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...