arXiv:2506.14828cs.LGcond-mat.mtrl-sci2025-06被引 6

用先验引导的深度高斯过程,精准预测高温合金多属性并估计不确定性。

Accurate and Uncertainty-Aware Multi-Task Prediction of HEA Properties Using Prior-Guided Deep Gaussian Processes

  • 引入机器学习先验的深度高斯过程,建模材料属性间复杂关联。
  • 在六种力学性能上优于传统模型,误差更低且能量化预测置信度。
  • 适合需要高可靠性与数据效率的材料设计场景,尤其含稀疏实验数据。

代理建模技术在加速高熵合金(HEAs)发现与优化中日益重要,尤其在整合计算预测与稀疏实验观测时。本研究系统评估了四种主流代理模型——传统高斯过程(cGP)、深度高斯过程(DGP)、编码器-解码器神经网络多输出回归及XGBoost——在包含实验与计算数据的AlCoCrCuFeMnNiV HEA体系混合数据集上的拟合性能。重点评估其对屈服强度、硬度、弹性模量、抗拉强度、延伸率以及动态与准静态条件下的平均硬度等关联材料属性的预测能力,同时涵盖辅助计算属性。结果表明,分层与深度建模方法在处理异方差性、异质性和不完整数据方面表现更优。引入机器学习先验的DGP在捕捉属性间相关性及输入依赖性不确定性方面显著优于其他模型,提升预测准确性,使先进代理模型成为稳健、高效材料设计的强大工具。

原文摘要 · Abstract (English)

Surrogate modeling techniques have become indispensable in accelerating the discovery and optimization of high-entropy alloys(HEAs), especially when integrating computational predictions with sparse experimental observations. This study systematically evaluates the fitting performance of four prominent surrogate models conventional Gaussian Processes(cGP), Deep Gaussian Processes(DGP), encoder-decoder neural networks for multi-output regression and XGBoost applied to a hybrid dataset of experimental and computational properties in the AlCoCrCuFeMnNiV HEA system. We specifically assess their capabilities in predicting correlated material properties, including yield strength, hardness, modulus, ultimate tensile strength, elongation, and average hardness under dynamic and quasi-static conditions, alongside auxiliary computational properties. The comparison highlights the strengths of hierarchical and deep modeling approaches in handling heteroscedastic, heterotopic, and incomplete data commonly encountered in materials informatics. Our findings illustrate that DGP infused with machine learning-based prior outperform other surrogates by effectively capturing inter-property correlations and input-dependent uncertainty. This enhanced predictive accuracy positions advanced surrogate models as powerful tools for robust and data-efficient materials design.

材料信息学深度高斯过程多任务学习不确定性估计

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