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arXiv 2512.05367cs.LG
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通过特征工程和类别不平衡缓解提升混合金属卤化物的维度预测

Enhancing Dimensionality Prediction in Hybrid Metal Halides via Feature Engineering and Class-Imbalance Mitigation

Department of Physics and Astronomy, Middle Tennessee State University(物理与天文学系,中田纳西州立大学);Department of Chemical and Biological Engineering, University of Colorado(化学与生物工程系,科罗拉多大学);Department of Mechanical Engineering and Materials Science, Duke University(机械工程与材料科学系,杜克大学);National Center for Computational Sciences Division, Oak Ridge National Laboratory(计算科学中心 division,橡树岭国家实验室)

Mariia Karabin, Isaac Armstrong, Leo Beck, Paulina Apanel, Markus Eisenbach, David B. Mitzi, Hanna Terletska, Hendrik Heinz

AI总结:

本文通过特征工程和缓解类别不平衡的方法,提升混合金属卤化物的维度预测准确性。

摘要:

我们提出了一种机器学习框架,用于预测混合金属卤化物(HMHs)的结构维度性,包括有机-无机钙钛矿,使用化学信息指导的特征工程和先进的类别不平衡处理技术。该数据集由494个HMH结构组成,在维度类别(0D、1D、2D、3D)上高度不平衡,对预测建模提出了重大挑战。该数据集后来通过合成少数族过采样技术(SMOTE)扩展到1336个,以缓解类别不平衡的影响。我们开发了基于相互作用的描述符,并将其整合到一个多阶段工作流程中,该流程结合了特征选择、模型堆叠和性能优化,以提高维度预测的准确性。我们的方法显著提高了对少数类的F1分数,实现了在所有维度上的稳健交叉验证性能。

英文摘要:

We present a machine learning framework for predicting the structural dimensionality of hybrid metal halides (HMHs), including organic-inorganic perovskites, using a combination of chemically-informed feature engineering and advanced class-imbalance handling techniques. The dataset, consisting of 494 HMH structures, is highly imbalanced across dimensionality classes (0D, 1D, 2D, 3D), posing significant challenges to predictive modeling. This dataset was later augmented to 1336 via the Synthetic Minority Oversampling Technique (SMOTE) to mitigate the effects of the class imbalance. We developed interaction-based descriptors and integrated them into a multi-stage workflow that combines feature selection, model stacking, and performance optimization to improve dimensionality prediction accuracy. Our approach significantly improves F1-scores for underrepresented classes, achieving robust cross-validation performance across all dimensionalities.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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