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Tian-Yu Liu

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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
#artificial intelligence Preprint Sep 2026

From Retrieval to Reasoning: Agentic Mechanism Prediction from Cell Painting Profiles

PhenoAIR is proposed, a reliability-aware multi-agent framework that maintains a candidate-centric evidence memory and performs controller-guided refinement over phenotype- and mechanism-side evidence and outperforms representation-matching and LLM-based baselines across all settings.

Jia-Yuan Chen, Botao Yu, Tian-Yu Liu et al. · 0 citations

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