CSIML:针对小型不平衡材料数据集的成本敏感迭代机器学习方法

IF 1.4 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Shengzhou Li, Ayako Nakata
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引用次数: 0

摘要

材料科学研究得益于强大的机器学习(ML)代用模型,但也受限于 ML 对足够大且均衡的数据分布的隐性要求。在本文中,我们提出了一种模型,以获得更可信的结果,适用于小而不平衡的材料数据集以及化学知识。以 2 个带隙不平衡数据集为例,我们展示了我们的模型与采用正常采样和重采样方法的普通 ML 模型相比的可用性和性能。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
CSIML: a cost-sensitive and iterative machine-learning method for small and imbalanced materials data sets
Materials science research benefits from the powerful machine-learning (ML) surrogate models, but it is also limited by the implicit requirement for sufficiently big and balanced data distribution for ML. In this paper, we propose a model to obtain more credible results for small and imbalanced materials data sets as well as chemical knowledge. Taking 2 bandgaps imbalanced data sets as instances, we demonstrate the usability and performance of our model compared with common ML models with normal sampling and resampling methods.
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来源期刊
Chemistry Letters
Chemistry Letters 化学-化学综合
CiteScore
3.00
自引率
6.20%
发文量
260
审稿时长
1.2 months
期刊介绍: Chemistry Letters covers the following topics: -Organic Chemistry- Physical Chemistry- Inorganic Chemistry- Analytical Chemistry- Materials Chemistry- Polymer Chemistry- Supramolecular Chemistry- Organometallic Chemistry- Coordination Chemistry- Biomolecular Chemistry- Natural Products and Medicinal Chemistry- Electrochemistry
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