LQCDMaster: Agentic Scientific Computing for Lattice Quantum Chromodynamics Research

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. 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.