← 研踪 PaperTrailarXiv:2611.13143 · v1
Autonomous Optimization of Numerical Algorithms by an AI Agent: Application to Atomistic Simulation
首次提交 2026-11-10 03:23
版本更新 2026-11-10 03:23
雷达观测 2026-11-11 11:04
摘要
Coding agents built on large language models, run in automated improvement loops, can discover more efficient algorithms. We present AIOA, a framework that brings this approach to the numerical algorithms of atomistic simulation: an agent improves an algorithm against a pre-specified metric in a loop guarded by verifiers it cannot alter. Applied to ASE, a widely used atomistic simulation library, AIOA targets two facets of an algorithm: its implementation, rewritten to run faster with unchanged results, and the method itself, redesigned to converge with fewer force evaluations. Agents made six kernels 22-24 times faster on average in Python with NumPy and SciPy. On unseen problems, optimizers from the best configuration needed 3.1-3.4 times fewer force evaluations than L-BFGS for structure relaxation and 4.6-17 times fewer than standard climbing-image nudged elastic band calculations for reaction paths. The agents' optimizers also contain two algorithmic components we did not find in the literature.
作者备注：29 pages, 5 figures, 1 table; Supplementary Information included
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v1 · 2026-11-10 03:23 · 最新观测版本
Autonomous Optimization of Numerical Algorithms by an AI Agent: Application to Atomistic Simulation
Coding agents built on large language models, run in automated improvement loops, can discover more efficient algorithms. We present AIOA, a framework that brings this approach to the numerical algorithms of atomistic simulation: an agent improves an algorithm against a pre-specified metric in a loop guarded by verifiers it cannot alter. Applied to ASE, a widely used atomistic simulation library, AIOA targets two facets of an algorithm: its implementation, rewritten to run faster with unchanged results, and the method itself, redesigned to converge with fewer force evaluations. Agents made six kernels 22-24 times faster on average in Python with NumPy and SciPy. On unseen problems, optimizers from the best configuration needed 3.1-3.4 times fewer force evaluations than L-BFGS for structure relaxation and 4.6-17 times fewer than standard climbing-image nudged elastic band calculations for reaction paths. The agents' optimizers also contain two algorithmic components we did not find in the literature.
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