arXiv AI By Penghui Yang, Zhonghan Zhang, Yue Li, Xinrun Wang, Yanchen Deng, Yuhao Lu, Bijun Tang, Zheng Liu, Bo An

AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations

Read the original on arXiv AI →

arXiv:2605. 26179v2 Announce Type: replace-cross Abstract: Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected physics emerges, and inserting steps as intermediate results reshape the problem.

Summary generated by The Flow from the publisher's feed. The full article lives at arXiv AI.

arXiv AI
5d ago

PhysMaster: Building an Autonomous AI Physicist for Theoretical and Computational Physics Research

arXiv:2512. 19799v2 Announce Type: replace Abstract: Advances in LLM reasoning and tool use have enabled agentic science, yet frontier theoretical and computational physics remains challenging because research requires deep domain expertise, long-horizon reasoning, and reliable numerical computation.

By Tingjia Miao, Wenkai Jin, Jinxin Tan, Muhua Zhang, Xianghe Pang, Zexi Liu, Yuwen Du, Tian Jin, Tu Guo, Zhengliang Zhang, Jingkun Liu, Yuelin Hu, Jiejun Zhang, Yunjie Huang, Yuhan Wang, Wenbo Li, Yinuo Gao, Shuo Chen, Rui Ye, Yuzhi Zhang, Linfeng Zhang, Kun Chen, Wei Wang, Weinan E, Siheng Chen
arXiv AI
6d ago

DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation

arXiv:2507. 14267v2 Announce Type: replace Abstract: Large language model (LLM) agents can execute long-horizon scientific workflows, but their numerical outputs are difficult to trust: agents lose context, game verification checks, and can produce large volumes of plausible yet invalid results.

By Ziqi Wang, Hongshuo Huang, Hancheng Zhao, Changwen Xu, Shang Zhu, Jan Janssen, Venkatasubramanian Viswanathan
arXiv AI
2d ago

ScienceFlow: A long-horizon agent for ML research, scientific discovery and beyond

arXiv:2608. 14354v1 Announce Type: new Abstract: Enabling LLM agents to sustain productive, stable, and goal-aligned research over extended horizons is a central challenge for autonomous machine learning and scientific discovery, as progress hinges on continuously managing evolving state, exploration decisions, and computational resources.

By Mingming Zhao, Jiqian Dong, Kangping Xu, Zadid Hasan, Chengrui Fan, Shan Jiang, Shuai Mao, Ting Lingya, Linyi Zou, Tailin Zhou, Yun Hin Chan, Wenkai Zhang, Zhanhong Zhou, Guowei Huang, Hongliang Li, Wenjing Cun, Zhitang Chen, Mingxuan Yuan, Yanhui Geng