聚合物信息学的数据高效机器学习

IF 4 2区 化学 Q2 POLYMER SCIENCE
Xin-Yao Xu, Xiao Hu, Li-Quan Wang, Ying Jiang
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引用次数: 0

摘要

由于复杂的化学性质、实验限制和依赖于处理的性质,聚合物信息学面临着数据稀缺的挑战。本文综述了聚合物数据高效机器学习的最新进展。首先,数据准备技术(如数据增强和理性表示)有助于扩展数据集大小并开发有用的学习特征。其次,包括经典算法和物理信息方法在内的建模方法增强了模型在有限数据条件下的鲁棒性和可靠性。第三,学习策略,如迁移学习和主动学习,旨在提高泛化和指导有效的数据获取。本文最后概述了聚合物小数据场景下机器学习的未来机会。本综述有望为新手提供有用的工具,并为该领域的资深研究人员提供更深入的见解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Data-efficient Machine Learning for Polymer Informatics

Polymer informatics faces challenges owing to data scarcity arising from complex chemistries, experimental limitations, and processing-dependent properties. This review presents the recent advances in data-efficient machine learning for polymers. First, data preparation techniques such as data augmentation and rational representation help expand the dataset size and develop useful features for learning. Second, modeling approaches, including classical algorithms and physics-informed methods, enhance the model robustness and reliability under limited data conditions. Third, learning strategies, such as transfer learning and active learning, aim to improve generalization and guide efficient data acquisition. This review concludes by outlining future opportunities in machine learning for small-data scenarios in polymers. This review is expected to serve as a useful tool for newcomers and offer deeper insights for experienced researchers in the field.

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来源期刊
Chinese Journal of Polymer Science
Chinese Journal of Polymer Science 化学-高分子科学
CiteScore
7.10
自引率
11.60%
发文量
218
审稿时长
6.0 months
期刊介绍: Chinese Journal of Polymer Science (CJPS) is a monthly journal published in English and sponsored by the Chinese Chemical Society and the Institute of Chemistry, Chinese Academy of Sciences. CJPS is edited by a distinguished Editorial Board headed by Professor Qi-Feng Zhou and supported by an International Advisory Board in which many famous active polymer scientists all over the world are included. The journal was first published in 1983 under the title Polymer Communications and has the current name since 1985. CJPS is a peer-reviewed journal dedicated to the timely publication of original research ideas and results in the field of polymer science. The issues may carry regular papers, rapid communications and notes as well as feature articles. As a leading polymer journal in China published in English, CJPS reflects the new achievements obtained in various laboratories of China, CJPS also includes papers submitted by scientists of different countries and regions outside of China, reflecting the international nature of the journal.
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