4 papers · 1 filter
RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
Yanqiao Zhu, Jingru Gan, Xiaoqi Sun +8
Multi-step retrosynthesis planning seeks to decompose a target molecule into commercially available building blocks through a sequence of feasible reactions. The vast combinatorial…
Evaluating Large Language Models in Scientific Discovery
Zhangde Song, Jieyu Lu, Yuanqi Du +53
Large language models (LLMs) are increasingly applied to scientific research, yet prevailing science benchmarks probe decontextualized knowledge and overlook the iterative reasonin…
MatSciBench: Benchmarking the Reasoning Ability of Large Language Models in Materials Science
Junkai Zhang, Jingru Gan, Xiaoxuan Wang +8
Large Language Models have shown strong scientific reasoning ability, but their performance on materials science problems remains less studied. To fill this gap, we introduce MatSc…
MetaScientist: A Human-AI Synergistic Framework for Automated Mechanical Metamaterial Design
Jingyuan Qi, Zian Jia, Minqian Liu +15
The discovery of novel mechanical metamaterials, whose properties are dominated by their engineered structures rather than chemical composition, is a knowledge-intensive and resour…