4 papers · 1 filter
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…
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…
AOT*: Efficient Synthesis Planning via LLM-Empowered AND-OR Tree Search
Xiaozhuang Song, Xuanhao Pan, Xinjian Zhao +4
Retrosynthesis planning enables the discovery of viable synthetic routes for target molecules, playing a crucial role in domains like drug discovery and materials design. Multi-ste…
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…