arXiv:2605.14671cond-mat.mtrl-scics.AI2026-05被引 1

AI自动设计材料描述符,无需人工干预即可生成高效预测模型输入。

Agentic Design of Compositional Descriptors via Autoresearch for Materials Science Applications

论文配图:Agentic Design of Compositional Descriptors via Autoresearch for Materials Science Applications
图 1 · 摘自论文原文
  • 用大语言模型自动生成仅基于化学式的材料描述符
  • 在带隙和居里温度预测上超越传统方法,准确率提升10%-15%
  • 适合材料科学领域自动化特征工程,可推广至其他数据驱动研究

自研究(Autoresearch)提供了一种灵活的自动化科学任务范式,即由AI代理提出、执行、评估并优化候选方案以达成量化目标。本文以基于组分的材料性能预测为任务,验证该框架能否超越模型选择与超参数优化,实现输入描述符的自主设计。我们提出Automat框架,其编码代理基于大语言模型,仅利用化学式信息生成纯组分描述符,并通过随机森林工作流进行评估。该代理在不依赖外部知识的前提下,迭代提出、实现并测试具有化学意义的描述符策略。实验中采用OpenAI Codex与GPT-5.5作为编码代理,在无机材料带隙与铁磁化合物居里温度预测任务中,均优于分数组成、Magpie及两者结合基线,且生成的描述符家族具备良好化学可解释性。结果表明,自研究代理可在无需人工特征工程的情况下生成具有竞争力的任务特异性描述符。但同时揭示当前局限:描述符冗余、对贪婪特征扩展敏感,需引入复杂度控制、描述符剪枝及更优搜索策略。

原文摘要 · Abstract (English)

Autoresearch offers a flexible paradigm for automating scientific tasks, in which an AI agent proposes, implements, evaluates, and refines candidate solutions against a quantitative objective. Here, we use composition-based materials-property prediction to test whether such agents can perform a task beyond model selection and hyperparameter optimization: the design of input descriptors. We introduce Automat, an autoresearch framework where a coding agent based on a large language model generates composition-only descriptors for chemical compounds and evaluates them using a random forest workflow. The agent is restricted to information derivable from chemical formulas and iteratively proposes, implements, and tests chemically motivated descriptor strategies. We apply Automat, with OpenAI Codex using GPT-5.5 as the coding agent, to the prediction of experimental band gaps in inorganic materials and Curie temperatures in ferromagnetic compounds. In both tasks, Automat improves over fractional-composition, Magpie, and combined fractional-composition/Magpie baselines, while producing descriptor families that are chemically interpretable. These results provide a demonstration that autoresearch agents can generate competitive, task-specific materials descriptors without manual feature engineering during the run. They also reveal current limitations, including descriptor redundancy, sensitivity to greedy feature expansion, and the need for explicit complexity control, descriptor pruning, and more sophisticated search strategies.

材料科学自研究描述符设计大模型应用

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