Keyan Ding

Enzyme–reaction retrieval is a fundamental problem in computational biology, underpinning enzyme characterization, reaction mechanism elucidation, and the rational design of metabolic pathways and biocatalysts. As a bidirectional task, it entails both enzyme-to-reaction and reaction-to-enzyme map...

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...

Recent advancements in large language models (LLMs) have accelerated progress toward artificial general intelligence, yet their potential to generate harmful content poses critical safety challenges. Existing alignment methods often struggle to cover diverse safety scenarios and remain vulnerable...