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Xiaohua Xu

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#machine learning Preprint Sep 2026

MARCO: Multi-Round Agentic Reinforcement for Conditional Molecular Optimization

Molecular optimization is inherently iterative: a candidate is proposed, evaluated against several objectives, and revised while preserving a relationship to the source molecule. Most instruction-following models instead emit one edited molecule, forcing validity, property improvement, and similarity control into a sin...

Shi-Cheng Fang, Yu-Xin Wang, Zhuo Yang et al. · 0 citations
Preprint Sep 2026

TSBench: A physics-grounded benchmark for evaluating LLM understanding of chemical reaction mechanisms

Understanding a chemical reaction requires mapping a symbolic reactant-product description onto the three-dimensional pathway through which atoms rearrange, yet chemistry benchmarks for large language models (LLMs) largely probe factual knowledge and text-based reasoning. Here we introduce TSBench, a benchmark in which...

Xiao-Hua Xu, Tong Zhu · 0 citations
Preprint Jul 2026

Rethinking Scientific Discovery in the Agentic Era

Applications in materials analysis, molecule design, and protein or antibody screening, together with experiments on scientific reading, idea generation, molecule generation, and antibody screening, show that SCION outperforms existing autonomous research-agent baselines, especially in decomposition, verification, refi...

Y. Zheng, Yuxin Wang, Jiahao Lu et al. · 0 citations

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