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cs.AI2026
Coverage Before Control: Route-Instruction Grounding and Steering for Controllable Retrosynthesis
Xuemin Chen, Xiaozhuang Song, Xinjian Zhao +2
Single-step retrosynthesis models are commonly evaluated by their ability to recover recorded reactions. In practice, chemists may need to choose among several precursor sets for t…
cs.AI2026
MolEmb: Multimodal Large Language Models Can Be Strong Molecular Embedding Models
Xinjian Zhao, Xiangru Jian, Yaoyao Xu +4
Molecular embedding models can serve as foundational infrastructure for computational chemistry and drug discovery, where reusable vector representations support property predictio…
cs.AI2024
Boosting Protein Language Models with Negative Sample Mining
Yaoyao Xu, Xinjian Zhao, Xiaozhuang Song +2
We introduce a pioneering methodology for boosting large language models in the domain of protein representation learning. Our primary contribution lies in the refinement process f…