针对复杂材料探索中的多峰黑箱问题,提出自适应多最优解搜索方法。
SANE: Strategic Autonomous Non-Smooth Exploration for Multiple Optima Discovery in Multi-modal and Non-differentiable Black-box Functions
- 基于成本驱动的概率采集函数,实现多最优区域智能探索
- 在高噪声实验数据中发现多个全局与局部最优区域
- 融合领域知识动态代理,适合高噪声自主实验场景
材料发现与实验常面临多维、多峰参数空间的探索挑战,如含多种相互作用的哈密顿量相图、组合库成分空间、材料结构图像空间及分子嵌入空间。这些系统通常为黑箱且评估耗时,催生了贝叶斯优化(BO)等主动学习方法。然而,系统噪声导致目标函数严重多峰且不可微,常规BO易陷入单一或虚假最优解,偏离科学发现初衷。为此,本文提出战略自主非光滑探索(SANE),通过成本驱动的概率采集函数,引导贝叶斯优化在多最优区域间高效导航,避免局部收敛。为区分真实与虚假最优区,引入基于领域知识的动态代理门控机制。将SANE应用于高噪声的压电力谱学(Piezoresponse spectroscopy)组合库数据与压电力显微镜(PFM)超光谱数据,结果表明其优于经典BO,在多最优区域探索中表现更优,显著提升自主实验的科学价值覆盖率。本工作展示了该方法在真实实验中的潜力,揭示了结合策略性探索与人工干预对突破自主研究瓶颈的关键作用。
原文摘要 · Abstract (English)
Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and multimodal parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, material structure image spaces, and molecular embedding spaces. Often these systems are black-box and time-consuming to evaluate, which resulted in strong interest towards active learning methods such as Bayesian optimization (BO). However, these systems are often noisy which make the black box function severely multi-modal and non-differentiable, where a vanilla BO can get overly focused near a single or faux optimum, deviating from the broader goal of scientific discovery. To address these limitations, here we developed Strategic Autonomous Non-Smooth Exploration (SANE) to facilitate an intelligent Bayesian optimized navigation with a proposed cost-driven probabilistic acquisition function to find multiple global and local optimal regions, avoiding the tendency to becoming trapped in a single optimum. To distinguish between a true and false optimal region due to noisy experimental measurements, a human (domain) knowledge driven dynamic surrogate gate is integrated with SANE. We implemented the gate-SANE into a pre-acquired Piezoresponse spectroscopy data of a ferroelectric combinatorial library with high noise levels in specific regions, and a piezoresponse force microscopy (PFM) hyperspectral data. SANE demonstrated better performance than classical BO to facilitate the exploration of multiple optimal regions and thereby prioritized learning with higher coverage of scientific values in autonomous experiments. Our work showcases the potential application of this method to real-world experiment, where such combined strategic and human intervening approaches can be critical to unlocking new discoveries in autonomous research.
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