Skip to content

Author

Xiaohua Xu

3 papers indexed here

We haven’t gathered this author’s papers yet. Follow them and we’ll fetch their work.

Not the right person? Other researchers publish under this name.

#machine learning Preprint Sep 2026

MARCO: Multi-Round Agentic Reinforcement for Conditional Molecular Optimization

This work introduces MARCO, an evaluator-grounded reinforcement-learning framework that trains molecular editors on bounded proposal--feedback--revision trajectories and aggregates shaped turn rewards into an undiscounted trajectory return for group-relative policy optimization.

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

TSBench is introduced, a benchmark in which an LLM agent uses structure-editing tools to construct three-dimensional transition-state (TS) guesses verified by an automated quantum-chemical pipeline, yielding a physics-grounded pass/fail verdict, establishing a mechanism-level yardstick for LLM agents in mechanism-sensi...

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

We use cookies to run the site and, with your consent, for analytics and to show ads. See our Cookie Policy.