5 papers
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…
RetroGEF: Dynamic Graph Edit Flow for Single-Step Retrosynthesis
Xiaozhuang Song, Xuemin Chen, Xinjian Zhao +2
Retrosynthesis enables the discovery of viable synthetic routes to target molecules. It plays a central role in modern drug discovery and materials design. Retrosynthesis involves…
ChemOPD: Multi-Teacher On-Policy Distillation for Multi-Task Chemical Reasoning
Yaoyao Xu, Xinjian Zhao, Xiaozhuang Song +2
Large language models are increasingly expected to support diverse chemical reasoning capabilities within a unified model. One approach is to develop specialized capabilities separ…
GRIMIP: A General Framework for Instance-Specific Configuration of MIP Solvers Using LLMs
Yidong Luo, Xuemin Chen, Chenguang Wang +3
Configuring the hyperparameters of Mixed-integer programming (MIP) solvers is a high-dimensional, instance-dependent optimization problem where suboptimal settings can degrade solv…
Neural Graduated Assignment for Maximum Common Edge Subgraphs
Chaolong Ying, Yingqi Ruan, Xuemin Chen +2
The Maximum Common Edge Subgraph (MCES) problem is a crucial challenge with significant implications in domains such as biology and chemistry. Traditional approaches, which include…