可解释的机器学习框架来预测聚合物的玻璃过渡温度
1School of Mechatronical Engineering, Beijing Institute of Technology, Beijing 100081, China.
Polymers
|April 27, 2024
概括
机器学习使用7174个样本准确预测聚合物玻璃过渡温度 (Tg). 额外树回归模型实现了最佳性能,为传统方法提供了更快的替代方案.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 聚合物科学 聚合物科学
背景情况:
- 玻璃过渡温度 (Tg) 对聚合物能量吸收应用至关重要.
- 确定Tg的传统方法是缓慢而昂贵的试错过程.
- 机器学习 (ML) 提供了一种数据驱动的方法来预测材料属性.
研究的目的:
- 开发一个准确的ML模型来预测聚合物玻璃过渡温度 (Tg).
- 使用先进的ML技术,识别影响Tg的显著特征.
- 建立一个可适应的框架,以高效地预测其他聚合物属性.
主要方法:
- 使用了7174个聚合物样本的数据集.
- 使用摩根指纹和分子描述器用于聚合物表示.
- 应用特征选择方法,包括差异值,皮尔森相关性和递归特征消除.
- 训练并比较九个ML算法,优化超参数.
- 使用平均绝对误差 (MAE),根平均平方误差 (RMSE) 和R平方 (R2) 评估模型.
主要成果:
- 额外树回归模型在预测Tg方面表现出卓越的性能.
- 通过统计ML和SHAP分析确定了影响玻璃过渡温度的关键特征.
- 开发的框架显示了对预测其他材料属性的高度适应性.
结论:
- ML,特别是额外树回归器,为预测聚合物Tg提供了一种高效和准确的方法.
- 特性重要性分析揭示了控制Tg的关键因素,有助于材料设计.
- 计算框架是可扩展的,并且对于更广泛的材料属性预测具有成本效益.
相关概念视频
Polymer Classification: Crystallinity
2.8K
Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
2.8K
Polymer Classification: Stereospecificity
2.4K
Polymerization generates chiral centers along the entire backbone of a polymer chain. Accordingly, the stereochemistry of the substituent group has a significant effect on polymer properties. Polymers formed from monosubstituted alkene monomers feature chiral carbons at every alternate position in the polymer backbone. Relative to the predominant orientation of substituents at the adjacent chiral carbons, the polymer can exist in three different configurations: isotactic, syndiotactic, and...
2.4K
Polymer Classification: Architecture
2.7K
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...
2.7K
Types of Step-Growth Polymers: Polyesters
2.2K
The introduction of polyesters has brought major development to the textile industry. The wrinkle-free behavior of polyester blends has eliminated the need for starching and ironing clothes.
Polyesters are commonly prepared from terephthalic acid and ethylene glycol; the crude product is known as poly(ethylene terephthalate) or PET. However, polyesters are synthesized industrially by transesterification of dimethyl terephthalate with ethylene glycol at 150 °C. The two reactants and the...
Polyesters are commonly prepared from terephthalic acid and ethylene glycol; the crude product is known as poly(ethylene terephthalate) or PET. However, polyesters are synthesized industrially by transesterification of dimethyl terephthalate with ethylene glycol at 150 °C. The two reactants and the...
2.2K
Molecular Weight of Step-Growth Polymers
2.2K
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...
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...
2.2K


