arXiv:2410.08452cond-mat.mtrl-scics.LG2024-10被引 7

用新型神经网络KAN预测高熵合金性能,兼顾精度与可解释性。

Kolmogorov-Arnold Neural Networks for High-Entropy Alloys Design

  • 基于KAN架构构建分类与回归模型,直接学习输入特征的非线性关系。
  • 在三类任务中均超越或媲美传统MLP,在强度与相稳定性预测上表现优异。
  • 适合材料研发人员快速筛选高性能合金,尤其关注可解释性设计场景。

大量深度学习方法已广泛应用于高熵合金(HEAs)设计并取得显著成果。柯尔莫戈洛夫-阿诺德网络(KAN)是一种新近提出的架构,旨在提升模型精度与特征可解释性。本文针对三组不同数据集开展研究,验证了KAN在分类与回归任务中的应用效果。第一例采用KAN分类模型,基于混合焓、价电子浓度等性质预测高熵碳化物陶瓷形成单相的概率;第二例使用KAN回归模型,根据化学成分及退火时间、冷轧率、均匀化温度等工艺条件预测合金的屈服强度与抗拉强度;第三例先通过KAN分类判断某成分是否为HEA,再用KAN回归模型预测其体模量,以筛选高体模量的HEA。在所有任务中,KAN在分类方面优于或持平于多层感知机(MLP)的F1分数,在回归任务中也达到或超过其均方误差(MSE)与决定系数(R²)表现,证明了该模型在处理复杂材料系统中的有效性。本工作为未来探索更精确、可解释性强的先进机器学习技术提供了可行方向,有望加速具有理想性能的高熵合金发现与优化。

原文摘要 · Abstract (English)

A wide range of deep learning-based machine learning techniques are extensively applied to the design of high-entropy alloys (HEAs), yielding numerous valuable insights. Kolmogorov-Arnold Networks (KAN) is a recently developed architecture that aims to improve both the accuracy and interpretability of input features. In this work, we explore three different datasets for HEA design and demonstrate the application of KAN for both classification and regression models. In the first example, we use a KAN classification model to predict the probability of single-phase formation in high-entropy carbide ceramics based on various properties such as mixing enthalpy and valence electron concentration. In the second example, we employ a KAN regression model to predict the yield strength and ultimate tensile strength of HEAs based on their chemical composition and process conditions including annealing time, cold rolling percentage, and homogenization temperature. The third example involves a KAN classification model to determine whether a certain composition is an HEA or non-HEA, followed by a KAN regressor model to predict the bulk modulus of the identified HEA, aiming to identify HEAs with high bulk modulus. In all three examples, KAN either outperform or match the performance in terms of accuracy such as F1 score for classification and Mean Square Error (MSE), and coefficient of determination (R2) for regression of the multilayer perceptron (MLP) by demonstrating the efficacy of KAN in handling both classification and regression tasks. We provide a promising direction for future research to explore advanced machine learning techniques, which lead to more accurate predictions and better interpretability of complex materials, ultimately accelerating the discovery and optimization of HEAs with desirable properties.

高熵合金KAN网络材料设计可解释性

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