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<p>In this paper, a hyperparameter optimization approach is proposed for the phase prediction of multi-principal element alloys (MPEAs) through the introduction of two novel hyperparameters: outlier detection and feature subset selection. To gain a deeper understanding of the connection between alloy phases and their elemental properties, an artificial neural network is employed, with hyperparameter optimization performed using a genetic algorithm to select the optimum hyperparameters. The two novel hyperparameters, outlier detection and feature subset selection, are introduced within the optimization framework, along with new crossover and mutation operators for handling single and multi-valued genes simultaneously. Ablation studies are conducted, illustrating an improvement in prediction accuracy with the inclusion of these new hyperparameters. A comparison with five existing algorithms in multi-class classification is made, demonstrating an improvement in the performance of phase prediction, thereby providing a better perception of the alloy phase space for high-throughput MPEA design.</p>

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A Novel Hyperparameter Optimization Approach for Supervised Classification: Phase Prediction of Multi-Principal Element Alloys

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年1月24日

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  • Syed Hassan Fatimi,
  • Zidong Wang,
  • Isaac T. H. Chang,
  • Weibo Liu,
  • Xiaohui Liu

摘要

In this paper, a hyperparameter optimization approach is proposed for the phase prediction of multi-principal element alloys (MPEAs) through the introduction of two novel hyperparameters: outlier detection and feature subset selection. To gain a deeper understanding of the connection between alloy phases and their elemental properties, an artificial neural network is employed, with hyperparameter optimization performed using a genetic algorithm to select the optimum hyperparameters. The two novel hyperparameters, outlier detection and feature subset selection, are introduced within the optimization framework, along with new crossover and mutation operators for handling single and multi-valued genes simultaneously. Ablation studies are conducted, illustrating an improvement in prediction accuracy with the inclusion of these new hyperparameters. A comparison with five existing algorithms in multi-class classification is made, demonstrating an improvement in the performance of phase prediction, thereby providing a better perception of the alloy phase space for high-throughput MPEA design.