用不确定性选样本,让光子晶体设计少算2.7倍数据仍准确
Active learning for photonic crystals
- 用解析式贝叶斯神经网络估算预测误差,指导选最有价值的结构模拟
- 相比随机采样,训练所需数据减少最多2.7倍,精度不变
- 适合需要大量仿真但计算昂贵的光子器件逆向设计场景
本文探索将解析近似贝叶斯最后一层神经网络(LL-BNN)与基于不确定性的样本选择结合,加速光子带隙预测。采用解析形式的LL-BNN,对应无限蒙特卡洛样本极限,获得与真实预测误差高度相关的不确定性估计。这些不确定性分数驱动主动学习策略,优先选择最具信息量的未标注结构进行仿真。在二维双色光子晶体带隙大小预测任务中,该方法平均减少2.7倍训练数据需求,同时保持预测精度。效率提升源于将计算资源集中在设计空间的高不确定性区域,而非均匀采样。鉴于全带结构仿真的成本高昂,尤其在三维情况下,这种数据高效性实现了快速且可扩展的代理建模。结果表明,基于解析LL-BNN的主动学习能显著加速光子晶体的拓扑优化与逆向设计流程,并为科学机器学习中的数据高效回归提供通用框架。
原文摘要 · Abstract (English)
Active learning for photonic crystals explores the integration of analytic approximate Bayesian last layer neural networks (LL-BNNs) with uncertainty-driven sample selection to accelerate photonic band gap prediction. We employ an analytic LL-BNN formulation, corresponding to the infinite Monte Carlo sample limit, to obtain uncertainty estimates that are strongly correlated with the true predictive error on unlabeled candidate structures. These uncertainty scores drive an active learning strategy that prioritizes the most informative simulations during training. Applied to the task of predicting band gap sizes in two-dimensional, two-tone photonic crystals, our approach achieves up to a 2.7x reduction on average in required training data compared to a random sampling baseline while maintaining predictive accuracy. The efficiency gains arise from concentrating computational resources on high uncertainty regions of the design space rather than sampling uniformly. Given the substantial cost of full band structure simulations, especially in three dimensions, this data efficiency enables rapid and scalable surrogate modeling. Our results suggest that analytic LL-BNN based active learning can substantially accelerate topological optimization and inverse design workflows for photonic crystals, and more broadly, offers a general framework for data efficient regression across scientific machine learning domains.
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