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Yuan-Qi Du

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#artificial intelligence Preprint Oct 2026

MoLRSI: A Recursive Self-Improving AI agent for Molecular Discovery

Molecular discovery requires navigating vast combinatorial search spaces while balancing competing biological objectives. AI agents can automate expert-defined molecular design protocols, but automation alone does not address how to optimize workflows for new tasks or improve their development through experience. Here...

Yi-Kun Zhang, Xi-Wei Cheng, Ming-Ze Yuan et al. · 1 citation

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