相关实验视频

Updated: Jun 28, 2025

Experimental Multiscale Methodology for Predicting Material Fouling Resistance

Experimental Multiscale Methodology for Predicting Material Fouling Resistance

在机器学习预测聚合物复合材料性能中防止泄漏

Hajime Shimakawa¹, Akiko Kumada¹, Masahiro Sato¹

¹Department of Electrical Engineering and Information Systems, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, Japan.

Journal of chemical information and modeling

|April 20, 2024

概括

防止聚合物复合材料的机器学习模型中的数据泄露至关重要. 我们的方法通过根据实验组划分数据来确保准确的属性预测,提高模型可靠性和可转移性.

科学领域:

材料科学材料科学材料科学
数据科学数据科学数据科学
计算化学计算化学

背景情况:

机器学习 (ML) 模型使用集成功能预测材料特性.
一个常见的问题,数据泄露,导致过高估计的性能和减少可转移性.
泄漏往往源于同一实验组数据中的偏差.

研究的目的:

对聚合物复合材料的ML属性预测进行批判性检查并防止数据泄漏.
开发一种方法,确保可靠的ML模型性能和可转移性.
在ML预测中区分物理因果关系和数据偏差.

主要方法:

提出了基于实验组的数据分区策略.
确保在训练和测试组中没有来自同一组的数据.
集成的聚合物,填充剂和实验特征用于属性预测.

主要成果:

传统的随机分区由于数据泄露而增加了ML性能.
拟议的方法使实验特征的无泄漏利用成为可能.
拟议的方法减少了5%的RMSE用于电导率预测,与传统方法由于泄漏导致的26%的高估不同.

结论:

数据泄漏大大高估了材料科学中的ML模型性能.
无泄漏的数据分区可以提高预测准确性和模型可转移性.
拟议的方法为可靠的数据驱动材料发现提供了指导.

更多相关视频

Application of a Coupling Agent to Improve the Dielectric Properties of Polymer-Based Nanocomposites

Application of a Coupling Agent to Improve the Dielectric Properties of Polymer-Based Nanocomposites

Published on: September 19, 2020

A Testing Platform for Durability Studies of Polymers and Fiber-reinforced Polymer Composites under Concurrent Hygrothermo-mechanical Stimuli

A Testing Platform for Durability Studies of Polymers and Fiber-reinforced Polymer Composites under Concurrent Hygrothermo-mechanical Stimuli

Published on: December 11, 2014

相关概念视频

Polymer Classification: Architecture

Polymer Classification: Architecture

Polymers are classified as linear or branched on the basis of their chain architecture. The polymer chains in linear polymers have a long chain-like structure with minimal to no branching at all. Even if a polymer features large substituent groups on the monomer, which appear as branches to the skeleton, it is not considered a branched polymer. A branched polymer contains secondary polymer chains that arise from the main polymer chain. The branching occurs when the polymer growth shifts from...

Molecular Weight of Step-Growth Polymers

Molecular Weight of Step-Growth Polymers

Step growth polymerization involves bi or multifunctional monomers. Bifunctional monomers react to form linear step growth polymers, whereas multifunctional monomers react to form non-linear or branched polymers.
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...