用不确定性引导采样,大幅减少相场模拟次数,加速金属枝晶凝固预测。
Adaptive Uncertainty-Guided Surrogates for Efficient phase field Modeling of Dendritic Solidification
- 基于不确定性的自适应采样,聚焦高误差区域补充数据。
- 仅需1/4次传统优化采样,就能达到相近预测精度。
- 兼顾计算效率与碳排放,适合增材制造微结构仿真需求。
相场模拟在金属枝晶凝固预测中计算成本高昂,尤其在增材制造中对微观结构控制至关重要。本文提出一种代理模型,结合XGBoost与CNN,采用不确定性驱动的自适应采样策略(含自监督机制),高效逼近时空演化过程,显著降低昂贵相场模拟次数。该策略利用蒙特卡洛丢弃法估算CNN不确定性、袋装法估算XGBoost不确定性,识别高不确定性区域,在超球体内局部生成新样本,逐步优化时空设计空间。相比通过离散粒子群优化的最优拉丁超立方采样(OLHS-PSO),本方法以更少的相场模拟实现更高精度预测。框架系统评估了时间实例选择、自适应采样及领域知识型与数据驱动型代理模型对性能的影响。评估不仅关注计算成本,还涵盖昂贵相场模拟次数、代理模型精度及对应二氧化碳排放,全面衡量模型表现及其环境影响。
原文摘要 · Abstract (English)
The high computational cost of phase field simulations remains a major limitation for predicting dendritic solidification in metals, particularly in additive manufacturing, where microstructural control is critical. This work presents a surrogate model for dendritic solidification that employs uncertainty-driven adaptive sampling with XGBoost and CNNs, including a self-supervised strategy, to efficiently approximate the spatio-temporal evolution while reducing costly phase field simulations. The proposed adaptive strategy leverages model uncertainty, approximated via Monte Carlo dropout for CNNs and bagging for XGBoost, to identify high-uncertainty regions where new samples are generated locally within hyperspheres, progressively refining the spatio-temporal design space and achieving accurate predictions with significantly fewer phase field simulations than an Optimal Latin Hypercube Sampling optimized via discrete Particle Swarm Optimization (OLHS-PSO). The framework systematically investigates how temporal instance selection, adaptive sampling, and the choice between domain-informed and data-driven surrogates affect spatio-temporal model performance. Evaluation considers not only computational cost but also the number of expensive phase field simulations, surrogate accuracy, and associated $CO_2$ emissions, providing a comprehensive assessment of model performance as well as their related environmental impact.
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