贝叶斯机器学习用于超高性能混凝土的反向设计
Christopher Childs1, Aaron Miller2, Willie Neiswanger3
1Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA, USA.
概括
本研究介绍了贝叶斯的反向设计方法,用于超高性能混凝土 (UHPC). 机器学习模型中的潜在变量提高了概括性,并预测了新的高强度UHPC组合.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 计算科学 计算科学
背景情况:
- 设计超高性能混凝土 (UHPC) 是复杂的,因为不同的材料原料和严格的性能要求.
- 机器学习为优化UHPC设计提供了潜力,但模型参数化影响了准确性和通用性.
研究的目的:
- 使用已公布的数据来展示UHPC的贝叶斯反向设计方法.
- 为了比较由组合与潜变量参数化的机器学习模型的准确性和概括性.
- 评估模型预测未经测试的材料和新组合的特性的能力.
主要方法:
- 利用贝叶斯框架来设计UHPC的反向设计.
- 采用分层机器学习,包括集体回归和高斯过程回归.
- 通过组合变量参数化的模型与从实证模型衍生的潜变量参数化的模型进行了比较.
主要成果:
- 由潜变量进行参数化的模型显示出更好的概括性,这是减少误校区所表明的.
- 在强度预测中,高斯过程回归意外地为组成变量 (测试R2 = 0.91) 产生了比潜变量 (测试R2 = 0.77) 更高的准确性.
- 隐性变量模型对未经测试的细聚合物表现出卓越的预测准确性,并成功识别了具有减少校准误差的新型高强度UHPC组合物.
结论:
- 贝叶斯机器学习框架中的潜在变量增强了对UHPC设计的可变空间的概括性.
- 贝叶斯机器学习模型可以对未经测试的原料做出可靠的预测.
- 这种方法有助于预测具有最佳性质的新型UHPC组合,从而推进材料设计.
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