用物理规律反推不确定性,让AI设计更可靠高效
Physics-Informed Uncertainty Enables Reliable AI-driven Design
- 以物理规律违反程度作为预测不确定性的廉价代理指标
- 在20-30GHz频段设计中,成功寻得优质方案的概率从<10%提升至超50%
- 适合需要高可靠性与低算力的工程逆向设计场景
逆向设计是科学与工程的核心目标,如微电子通信中的频率选择表面(FSS)和光学超材料。传统基于深度学习的代理优化方法虽能加速设计,但缺乏不确定性量化,导致数据稀疏区域预测错误,影响优化性能。本文提出并验证一种全新的物理信息不确定性范式:模型预测违反基本物理定律的程度,可作为计算成本低廉且有效的预测不确定性代理。通过将该不确定性融入多保真度、不确定性感知的优化流程,设计20-30 GHz范围内的复杂频率选择表面,使找到高性能解的成功率从不足10%提升至超过50%,同时相比仅使用高保真求解器,计算成本降低一个数量级。结果表明,在高维问题中,机器学习驱动的逆向设计必须引入不确定性量化;物理信息不确定性为物理系统代理模型的不确定性提供了可行替代方案,为实现高效、鲁棒的自主科学发现系统奠定基础。
原文摘要 · Abstract (English)
Inverse design is a central goal in much of science and engineering, including frequency-selective surfaces (FSS) that are critical to microelectronics for telecommunications and optical metamaterials. Traditional surrogate-assisted optimization methods using deep learning can accelerate the design process but do not usually incorporate uncertainty quantification, leading to poorer optimization performance due to erroneous predictions in data-sparse regions. Here, we introduce and validate a fundamentally different paradigm of Physics-Informed Uncertainty, where the degree to which a model's prediction violates fundamental physical laws serves as a computationally-cheap and effective proxy for predictive uncertainty. By integrating physics-informed uncertainty into a multi-fidelity uncertainty-aware optimization workflow to design complex frequency-selective surfaces within the 20 - 30 GHz range, we increase the success rate of finding performant solutions from less than 10% to over 50%, while simultaneously reducing computational cost by an order of magnitude compared to the sole use of a high-fidelity solver. These results highlight the necessity of incorporating uncertainty quantification in machine-learning-driven inverse design for high-dimensional problems, and establish physics-informed uncertainty as a viable alternative to quantifying uncertainty in surrogate models for physical systems, thereby setting the stage for autonomous scientific discovery systems that can efficiently and robustly explore and evaluate candidate designs.
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