一种积极的机器学习方法,用于优化合金的设计,使用贝叶斯优化
M Ghorbani1,2, M Boley3, P N H Nakashima4
1Department of Materials Science and Engineering, Monash University, Melbourne, VIC, 3800, Australia. marzie.ghorbani@deakin.edu.au.
Scientific reports
|April 9, 2024
概括
本研究介绍了贝叶斯优化工作流程,用于设计具有所需机械性能的 (Mg) 合金. 该方法使用主动学习和高斯过程回归来有效地识别最佳合金组成.
科学领域:
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
- 合金设计设计 合金设计
背景情况:
- (Mg) 合金对于需要具有特定机械性能的轻质材料的应用至关重要.
- 设计具有目标性能的Mg合金通常涉及复杂的,多目标的优化挑战.
- 现有的方法可能会在合金设计中的预测准确性和数据依赖性方面扎.
研究的目的:
- 开发和验证一个多目标贝叶斯优化工作流程,以高效设计Mg合金.
- 通过结合不确定性量化来提高合金性质的预测准确性.
- 创建一个用户友好的工具,用于部署最佳的Mg合金设计策略.
主要方法:
- 实现了一个多目标贝叶斯优化框架.
- 一个概率的高斯过程回归模型被训练使用一个活跃的学习循环.
- 使用上限信任限的采购函数来平衡勘探和开采.
- 后悔分析被用来验证顺序设计策略的性能.
主要成果:
- 工作流成功地通过反复改进预测来确定最佳的Mg合金组合物.
- 该方法通过考虑预测值和它们的不确定性来减轻预测错误.
- 与传统方法相比,开发的方法在探索设计空间方面表现出更高的效率.
结论:
- 本文介绍的贝叶斯优化工作流提供了针对Mg合金设计的有效策略.
- 整合不确定性量化提高了合金属性预测的可靠性.
- 一个带有图形用户界面的基于网络的工具可以方便这种最佳Mg合金设计方法的实际应用.
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