Interpretable and unsupervised phase classification

Arnold, J. and Schäfer, F. and Zonda, M. and Lode, A. U. J.. (2021) Interpretable and unsupervised phase classification. Physical Review Research, 3 (4). 033052.

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Official URL: https://edoc.unibas.ch/87302/

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Fully automated classification methods that provide direct physical insights into phase diagrams are of current interest. Interpretable, i.e., fully explainable, methods are desired for which we understand why they yield a given phase classification. Ideally, phase classification methods should also be unsupervised. That is, they should not require prior labeling or knowledge of the phases of matter to be characterized. Here, we demonstrate an unsupervised machine-learning method for phase classification, which is rendered interpretable via an analytical derivation of the functional relationship between its optimal predictions and the input data. Based on these findings, we propose and apply an alternative, physically-motivated, data-driven scheme, which relies on the difference between mean input features. This mean-based method does not rely on any predictive model and is thus computationally cheap and directly explainable. As an example, we consider the physically rich ground-state phase diagram of the spinless Falicov-Kimball model.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Theoretische Physik (Bruder)
UniBasel Contributors:Schäfer, Frank and Arnold, Julian
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:12 Apr 2022 08:55
Deposited On:12 Apr 2022 08:53

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