3 papers
cs.LG2026
MARCO: Multi-Round Agentic Reinforcement for Conditional Molecular Optimization
Shicheng Fang, Yuxin Wang, Zhuo Yang +6
Molecular optimization is inherently iterative: a candidate is proposed, evaluated against several objectives, and revised while preserving a relationship to the source molecule. M…
physics.chem-ph2026
TSBench: A physics-grounded benchmark for evaluating LLM understanding of chemical reaction mechanisms
Xiaohu Xu, Tong Zhu
Understanding a chemical reaction requires mapping a symbolic reactant-product description onto the three-dimensional pathway through which atoms rearrange, yet chemistry benchmark…
cs.CL2026
Rethinking Scientific Discovery in the Agentic Era
Yining Zheng, Yuxin Wang, Jiahao Lu +27
Artificial intelligence has advanced scientific discovery, but most AI4Science systems remain fragmented tools that rely on humans to coordinate problem formulation, literature gro…