Yue Wu, Tianhao Su, Bingsheng Du, Shunbo Hu, Jie Xiong, Deng Pan
{"title":"Kolmogorov–Arnold Network Made Learning Physics Laws Simple","authors":"Yue Wu, Tianhao Su, Bingsheng Du, Shunbo Hu, Jie Xiong, Deng Pan","doi":"10.1021/acs.jpclett.4c02589","DOIUrl":null,"url":null,"abstract":"In recent years, contrastive learning has gained widespread adoption in machine learning applications to physical systems primarily due to its distinctive cross-modal capabilities and scalability. Building on the foundation of Kolmogorov–Arnold Networks (KANs) [Liu, Z. et al. Kan: Kolmogorov-arnold\nnetworks. <cite><i>arXiv</i></cite> <span>2024</span>, 2404.19756], we introduce a novel contrastive learning framework, Kolmogorov–Arnold Contrastive Crystal Property Pretraining (KCCP), which integrates the principles of CLIP and KAN to establish robust correlations between crystal structures and their physical properties. During the training process, we conducted a comparative analysis between Multilayer Perceptron (MLP) and KAN, revealing that KAN significantly outperforms MLP in both accuracy and convergence speed for this task. By extending the capabilities of contrastive learning to the realm of physical systems, KCCP offers a promising approach for constructing cross-data structural and cross-modal physical models, representing an area of considerable potential.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"47 1","pages":""},"PeriodicalIF":4.8000,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry Letters","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpclett.4c02589","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
In recent years, contrastive learning has gained widespread adoption in machine learning applications to physical systems primarily due to its distinctive cross-modal capabilities and scalability. Building on the foundation of Kolmogorov–Arnold Networks (KANs) [Liu, Z. et al. Kan: Kolmogorov-arnold
networks. arXiv2024, 2404.19756], we introduce a novel contrastive learning framework, Kolmogorov–Arnold Contrastive Crystal Property Pretraining (KCCP), which integrates the principles of CLIP and KAN to establish robust correlations between crystal structures and their physical properties. During the training process, we conducted a comparative analysis between Multilayer Perceptron (MLP) and KAN, revealing that KAN significantly outperforms MLP in both accuracy and convergence speed for this task. By extending the capabilities of contrastive learning to the realm of physical systems, KCCP offers a promising approach for constructing cross-data structural and cross-modal physical models, representing an area of considerable potential.
期刊介绍:
The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.