35 papers
VASP Agent: An Agentic Framework for Autonomous First-principles Calculations
Zeyu Xia, Jinzhe Ma, Congjie Zheng +11
Large Language Models (LLMs) are increasingly embedded in agentic frameworks for scientific discovery. First-principles materials computation imposes a demanding standard for auton…
Speak-to-Structure: Evaluating LLMs in Open-domain Natural Language-Driven Molecule Generation
Jiatong Li, Junxian Li, Weida Wang +6
Recently, Large Language Models (LLMs) have demonstrated great potential in natural language-driven molecule discovery. However, existing datasets and benchmarks for molecule-text…
MolReFlect: Towards In-Context Fine-grained Alignments between Molecules and Texts
Jiatong Li, Yunqing Liu, Wei Liu +6
Molecule discovery is a pivotal research field, impacting everything from medicine to materials. Recently, Large Language Models (LLMs) have been widely adopted in molecular unders…
ResearchBench: Benchmarking LLMs in Scientific Discovery via Inspiration-Based Task Decomposition
Yujie Liu, Zonglin Yang, Tong Xie +7
Large language models (LLMs) have shown potential in assisting scientific research, yet their ability to discover high-quality research hypotheses remains unexamined due to the lac…
Probing Scientific General Intelligence of LLMs with Scientist-Aligned Workflows
Wanghan Xu, Yuhao Zhou, Yifan Zhou +104
Despite advances in scientific AI, a coherent framework for Scientific General Intelligence (SGI)-the ability to autonomously conceive, investigate, and reason across scientific do…
LabUtopia: High-Fidelity Simulation and Hierarchical Benchmark for Scientific Embodied Agents
Rui Li, Zixuan Hu, Wenxi Qu +13
Scientific embodied agents play a crucial role in modern laboratories by automating complex experimental workflows. Compared to typical household environments, laboratory settings…