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

Examining task affinities from supervised fine-tuning gradients and solving a constrained mixed-integer program(MIP) to construct partially overlapping specialist groups highlights specialization and capability integration as connected but distinct design problems in chemical reasoning.

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