让AI自动完成量子色动力学计算流程,大幅降低科研门槛。
LQCDMaster: Agentic Scientific Computing for Lattice Quantum Chromodynamics Research

- 用自然语言指令自动生成可执行的量子色动力学计算代码
- 70个任务中63个精确复现专家结果,效率从小时级降至分钟级
- 适合粒子物理研究者快速验证新想法,尤其适合非标准计算
格点量子色动力学(LQCD)为强子可观测量的首原理计算提供了框架,但其实际应用受限于将科研构想转化为可靠计算流程所需的深厚专业知识。本文提出 extsc{LQCDMaster},一个工具增强、技能引导且领域专精的科学计算智能体,可将自然语言描述的LQCD研究任务转化为可执行的PyQUDA计算工作流,包括测量脚本、作业提交文件、执行日志与数值输出。系统结合智能体规划、专家标注的LQCD技能库及确定性威克收缩工具,约束代码生成中易出错的代数环节。我们在前沿研究基准上评估该系统,涵盖70个LQCD计算任务,涉及局域与非局域两点函数、威尔逊环、介子与重子三点函数等可观测量。生成的工作流在63个任务中以机器精度完全复现专家实现,另有3个差异源于约定不一致。在代表性可观测量上,该代理将实现时间从数小时缩短至数分钟,同时保持端到端数值验证。此外,我们展示了一个典型案例: extsc{LQCDMaster} 驱动的光锥分布振幅计算(含对角威尔逊线),该量虽可用标准方法获取,但此前从未被计算过;并完成了质子、氘核、氚核、超子、超氘核和超氚核的谱计算。本工作开创了智能体科学计算范式,首次实现了格点QCD研究中端到端计算流程的自动化,降低了研究门槛,推动了非常规科学设想的探索与验证。
原文摘要 · Abstract (English)
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. Here we present \textsc{LQCDMaster}, a tool-augmented, skill-guided and domain-specialized scientific computing agent that converts natural-language LQCD research tasks into executable PyQUDA computing workflows, including measurement scripts, job-submission artifacts, execution logs and numerical outputs. The system combines agentic planning, expert-annotated LQCD skills and a deterministic Wick-contraction tool to constrain the algebraically fragile components of code generation. We evaluate \textsc{LQCDMaster} on a benchmark at the forefront of scientific research, comprising 70 LQCD computing tasks, with observables covering local and nonlocal two-point functions, Wilson loops, meson and baryon three-point functions. The generated workflows exactly reproduce expert-written implementations in 63 of 70 tasks at machine precision, with three additional discrepancies attributable to convention mismatches. Across representative observables, the agent reduces implementation time from hours to minutes while preserving end-to-end numerical validation. Further, we present a typical case of \textsc{LQCDMaster}-driven exploration: a lattice computation of light-cone distribution amplitudes with diagonal Wilson-line, a quantity accessible with standard methods but never before computed, and computation of the spectrum of proton, deuteron, triton, hyperon, hyperdeuteron and hypertriton. This work pioneers the paradigm of agentic scientific computing by automating the end-to-end scientific computing workflows in lattice QCD research, lowering its barrier and facilitating the exploration and verification of non-standard scientific ideas.
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