Author

Xue-Min Chen

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#machine learning Preprint Sep 2026

RetroGEF: Dynamic Graph Edit Flow for Single-Step Retrosynthesis

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 molecular graph transformations that can change both connectivity and graph size. These transformations may introduce reactant components ab...

Xiao-Zhuang Song, Xue-Min Chen, Xinjian Zhao et al. · 0 citations

#machine learning Preprint Sep 2026

ChemOPD: Multi-Teacher On-Policy Distillation for Multi-Task Chemical Reasoning

Large language models are increasingly expected to support diverse chemical reasoning capabilities within a unified model. One approach is to develop specialized capabilities separately and consolidate them through multi-teacher on-policy distillation, but this raises two questions: how should specialization be organiz...

Yao-Yao Xu, Xinjian Zhao, Xiao-Zhuang Song et al. · 0 citations