2 papers
cs.AI2026
AgentFold: Closed-Loop Agentic Search for Protein Folding Model Design
Mingquan Liu, Jiangyu Chen, Hanqun Cao +9
Scientific LLM agents have shown promise in literature reasoning, tool use, and experiment planning, but it remains unclear whether they can autonomously improve large, tightly cou…
physics.chem-ph2024
Balancing property optimization and constraint satisfaction for constrained multi-property molecular optimization
Xin Xia, Yajie Zhang, Xiangxiang Zeng +3
Molecular optimization, which aims to discover improved molecules from a vast chemical search space, is a critical step in chemical development. Various artificial intelligence tec…