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.
By Penghui Yang, Zhonghan Zhang, Yue Li, Xinrun Wang, Yanchen Deng, Yuhao Lu, Bijun Tang, Zheng Liu, Bo An
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:2606. 02484v1 Announce Type: new Abstract: Recent advances in large language models and agentic AI systems have enabled significant progress in mathematical discovery, from solving competition problems to tackling research-level conjectures.
By Leheng Chen, Zihao Liu, Wanyi He, Bin Dong
arXiv:2603. 05290v2 Announce Type: replace Abstract: Large language models (LLMs) achieve promising performance, yet their ability to reason remains poorly understood.
By Tianxi Gao, Yufan Cai, Yusi Yuan, Jin Song Dong
arXiv:2607. 06820v1 Announce Type: new Abstract: Recent advances in AI for Mathematics have focused largely on autoformalization and theorem proving, leaving the role of Computer Algebra Systems (CAS) in agentic LLM workflows underexplored.
By Pavel Snopov, German Magai
arXiv:2607. 28942v1 Announce Type: new Abstract: Recently Large Language Models (LLMs) have been increasingly deployed as autonomous agents in applications such as self-reflection, retrieval-augmented generation, and scientific discovery.
By Duo Xu, Faramarz Fekri
arXiv:2605. 22763v2 Announce Type: replace Abstract: Large language models (LLMs) increasingly excel at mathematical reasoning, but their unreliability limits their utility in mathematics research.
By George Tsoukalas, Anton Kovsharov, Sergey Shirobokov, Anja Surina, Moritz Firsching, Gergely B\'erczi, Francisco J. R. Ruiz, Arun Suggala, Adam Zsolt Wagner, Eric Wieser, Lei Yu, Aja Huang, Mikl\'os Z. Horv\'ath, Andrew Ferraiuolo, Henryk Michalewski, Edward Lockhart, Codrut Grosu, Thomas Hubert, Matej Balog, Pushmeet Kohli, Swarat Chaudhuri
arXiv:2606. 08728v1 Announce Type: new Abstract: Mathematical reasoning has long served as a stringent test of machine intelligence; over the past decade, it has moved from a niche problem within NLP to one of the most consequential AI frontiers.
By Syed Rifat Raiyan, Mohsinul Kabir, Hasan Mahmud, Md Kamrul Hasan
arXiv:2603. 15952v2 Announce Type: replace Abstract: Large language models (LLMs) are capable of emulating reasoning and using tools, creating opportunities for autonomous agents that execute complex scientific tasks.
By Jacopo Teneggi, S. M. Bargeen A. Turzo, Tanya Marwah, Alberto Bietti, P. Douglas Renfrew, Vikram Khipple Mulligan, Siavash Golkar
arXiv:2607. 26490v1 Announce Type: cross Abstract: Physics-informed neural networks (PINNs) have emerged as a powerful paradigm for solving partial differential equations (PDEs), yet their performance heavily relies on the manual, trial-and-error engineering of neural representations, loss formulations, and optimization dynamics.
By Peng Yin, Kai Li, Yifan Zhang, Jian Cheng
arXiv:2607. 14178v1 Announce Type: new Abstract: Recent advances in Large Language Models have fueled autonomous AI agents capable of tackling complex scientific tasks, yet existing automated research systems remain predominantly focused on empirically driven domains with quantitative benchmarks, leaving theory-driven discovery, particularly in mathematically grounded disciplines requiring rigorous proofs and synthesis of domain knowledge, largely underexplored.
By Yutong He, Daibo Li, Guohong Li, Jiahe Geng, Zhengyang Huang, Can Ren, Zekun Zhang, Yifan Liu, Shuchen Zhu, Hengrui Zhang, Boao Kong, Ming Sun, Shu Li, Chenyi Li, Jiang Hu, Kun Yuan, Zaiwen Wen, Pingwen Zhang
arXiv:2603. 08322v2 Announce Type: replace Abstract: We study mathematical discovery through the lens of neurosymbolic reasoning, where an AI agent powered by a large language model (LLM), coupled with symbolic computation tools, and human strategic direction, jointly produced a new result in combinatorial design theory.
By Hai Xia, Carla P. Gomes, Bart Selman, Stefan Szeider