arXiv AI

An Agentic Workflow for Legacy HPC Modernization: Converting the Two-Electron-Integral Core of GAMESS

arXiv:2608. 12249v1 Announce Type: new Abstract: Modernizing legacy Fortran is a problem of volume: the transformations are individually routine, but the codebases can be enormous, and across much of computational science the work simply goes undone.

arXiv AI
Aug 11

El Agente Gr\'afico: A Semantic Execution Runtime for Scientific Agents

arXiv:2602. 17902v2 Announce Type: replace Abstract: Large language models (LLMs) can plan scientific workflows and generate code, but these capabilities do not specify how scientific state is validated, transferred and recorded across heterogeneous computational and experimental operations.

By Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick, Marcel M\"uller, Yeonghun Kang, Changhyeok Choi, Naruki Yoshikawa, Zijian Zhang, Jin Won Lee, Tsz Wai Ko, Aiwei Yin, Mohammad Ghazi Vakili, Chris Crebolder, Varinia Bernales, Al\'an Aspuru-Guzik
arXiv AI
Jul 17

LQCDMaster: Agentic Scientific Computing for Lattice Quantum Chromodynamics Research

arXiv:2607. 15001v1 Announce Type: cross Abstract: Lattice quantum chromodynamics (LQCD) provides a first-principles framework for computing hadronic observables, but its practical use remains limited by the substantial expertise required to turn research motivation into reliable computing workflows.

By Haofei Gao, Tingjia Miao, Wenkai Jin, Muhua Zhang, Hanzhang Wang, Jie Ran, Jinxin Tan, Zhentao Zhang, Bo Tang, Leiyi Li, Jun Hua, Xiangyu Jiang, Qi-An Zhang, Siheng Chen, Wei Wang
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
Aug 12

DSAgentBench: Can Agents Automate End-to-End Data-Science Workflows in Real Computer Environments?

arXiv:2608. 10366v1 Announce Type: new Abstract: Real-world data science involves long-horizon workflows that span data wrangling, exploration, modeling, visualization, and validation, and require coordinated use of tools such as notebooks, IDEs, terminals, browsers, and databases within real operating environments.

By Mizanur Rahman, Mohammed Saidul Islam, Ridwan Mahbub, Md Tahmid Rahman Laskar, Shafiq Joty, Enamul Hoque Prince
arXiv AI
Jul 13

QAgent: An LLM-based Multi-Agent System for Autonomous OpenQASM programming

arXiv:2508. 20134v2 Announce Type: replace Abstract: Programming quantum circuits at the OpenQASM level is essential for achieving hardware-aware optimization and reliable execution on noisy intermediate-scale quantum (NISQ) devices, yet it remains challenging due to the need for domain-specific planning, iterative code synthesis, and low-level calibration.

By Zhenxiao Fu, Lei Jiang, Yilun Xu, Gang Huang, Fan Chen
arXiv AI
Aug 11

QuantumMind: Constraint-Grounded Agentic Reasoning for Speedup Analysis in Quantum Computing

arXiv:2608. 07743v1 Announce Type: new Abstract: Identifying a meaningful quantum speedup requires more than matching a classical problem to a familiar quantum primitive: the claim must preserve the task, respect access and output models, expose required promises, and remain within a defensible complexity scope.

By Yijing Zuo, Zhe Fu, Zihan Nie, Zhihui Zhu, Haohan Wang