arXiv:2603.12618cs.LG2026-03被引 1

人机协作用代理模型优化实验,提升材料探索效率与准确性。

Human-AI Collaborative Autonomous Experimentation With Proxy Modeling for Comparative Observation

  • 通过人机实时投票构建代理模型替代传统目标函数
  • 在模拟与真实数据上均实现更优的实验搜索性能
  • 适合需要专家经验介入的材料研发场景

针对多维参数下材料表征、合成及功能性质优化问题,传统基于数据驱动的主动学习方法常因忽略物理描述符的细微特征而难以发现新现象。为此,本文提出一种基于代理建模的贝叶斯优化(px-BO)框架,通过人机协同实现动态比较:新实验结果与历史数据对比,由人类专家选择偏好样本,再用布拉德利-特里(BT)模型拟合生成代理目标函数。该模型可作为AI代理持续提供虚拟投票,减少人工干预;同时定期接受人类验证并在线修正。在模拟数据和来自PTO样品的BEPS数据上的实验表明,该方法显著提升了领域专家对探索过程的控制力,优于传统数据驱动方法,凸显了人机协作在加速且有意义的材料空间探索中的关键作用。

原文摘要 · Abstract (English)

Optimization for different tasks like material characterization, synthesis, and functional properties for desired applications over multi-dimensional control parameters need a rapid strategic search through active learning such as Bayesian optimization (BO). However, such high-dimensional experimental physical descriptors are complex and noisy, from which realization of a low-dimensional mathematical scalar metrics or objective functions can be erroneous. Moreover, in traditional purely data-driven autonomous exploration, such objective functions often ignore the subtle variation and key features of the physical descriptors, thereby can fail to discover unknown phenomenon of the material systems. To address this, here we present a proxy-modelled Bayesian optimization (px-BO) via on-the-fly teaming between human and AI agents. Over the loop of BO, instead of defining a mathematical objective function directly from the experimental data, we introduce a voting system on the fly where the new experimental outcome will be compared with existing experiments, and the human agents will choose the preferred samples. These human-guided comparisons are then transformed into a proxy-based objective function via fitting Bradley-Terry (BT) model. Then, to minimize human interaction, this iteratively trained proxy model also acts as an AI agent for future surrogate human votes. Finally, these surrogate votes are periodically validated by human agents, and the corrections are then learned by the proxy model on-the-fly. We demonstrated the performance of the proposed px-BO framework into simulated and BEPS data generated from PTO sample. We find that our approach provided better control of the domain experts for an improved search over traditional data-driven exploration, thus, signifies the importance of human-AI teaming in an accelerated and meaningful material space exploration.

人机协作贝叶斯优化材料科学代理模型

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