提高基于数据质量管理的功能材料的反向设计能力:以生物医学合金为例
Xujie Gong1,2, Xue Jiang2, Shiyu Huang3
1Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083, China.
Materials (Basel, Switzerland)
|October 29, 2025
概括
数据质量管理是设计高性能生物降解合金的关键. 一项新的策略改进了合金设计,产生了近乎最先进的482 MPa的抗拉强度.
科学领域:
- 材料科学 材料科学 材料科学
- 金工程 金工程 金工程
- 数据科学数据科学数据科学
背景情况:
- 可生物降解的合金对生物医学应用有前途,但机械性能差.
- 由于复杂的元素相互作用,设计多元件合金是复杂的.
- 数据驱动的合金设计方法受到数据质量问题 (如冗余,异常值和不一致) 的阻碍.
研究的目的:
- 制定数据质量管理战略,以改进多元组件合金的设计.
- 解决多源异质数据集中的冗余数据 (RD),异常数据 (OD) 和不一致的目标数据 (ID) 的问题.
- 提高材料设计数据驱动模型的准确性和可解释性.
主要方法:
- 为数据质量管理提出了一个递归选策略,针对RD,OD和ID.
- 将该策略应用于脆化,相位变换制冷和matbench_expt_gap数据集.
- 根据优化数据集设计和制造了六种多元组合合金.
主要成果:
- 案例研究表明,RD有损失精度的风险,OD有过度匹配的风险,ID增强了推断.
- 针对ID优化的数据集策略保留了高性能数据,提高了预测准确度.
- 成功制造了6种多元合金,其中一种具有482 MPa的抗拉强度.
结论:
- 数据质量管理对于有效的材料反向设计至关重要.
- 通过像ID这样的策略来保护高性能数据比预测准确度的数据量或密度更为关键.
- 开发的战略成功地促进了高性能生物降解合金的设计.
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