PolyCL: contrastive learning for polymer representation learning via explicit and implicit augmentations
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Published version
Author(s)
Zhou, Jiajun
Yang, Yijie
Mroz, Austin
Jelfs, Kim
Type
Journal Article
Abstract
Polymers play a crucial role in a wide array of applications due to their diverse and tunable properties. Establishing the relationship between polymer representations and their properties is crucial to the computational design and screening of potential polymers via machine learning. The quality of the representation significantly influences the effectiveness of these computational methods. Here, we present a self-supervised contrastive learning paradigm, PolyCL, for learning high-quality polymer representation without the need for labels. Our model combines explicit and implicit augmentation strategies for improved learning performance. The results demonstrate that our model achieves either better, or highly competitive, performances on transfer learning tasks as a feature extractor without an overcomplicated training strategy or hyperparameter optimisation. Further enhancing the efficacy of our model, we conducted extensive analyses on various augmentation combinations used in contrastive learning. This led to identifying the most effective combination to maximise PolyCL’s performance.
Date Issued
2025-01-01
Date Acceptance
2024-11-28
Citation
Digital Discovery, 2025, 4 (1), pp.149-160
ISSN
2635-098X
Publisher
Royal Society of Chemistry
Start Page
149
End Page
160
Journal / Book Title
Digital Discovery
Volume
4
Issue
1
Copyright Statement
© 2025 The Author(s). Published by the Royal Society of Chemistry Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
License URL
Identifier
https://pubs.rsc.org/en/Content/ArticleLanding/2024/DD/D4DD00236A
Publication Status
Published
Date Publish Online
2024-11-28