ArticleProceedings of the National Academy of Sciences of the United States of America2020
Machine-learning iterative calculation of entropy for physical systems.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed, 32 citations in OpenAlex.
- Identification and quantification of irreversibility in stochastic systems.Physical chemistry chemical physics : PCCP · 2026Review
- Mapping Local Dissipation and Entropy Production in Complex and Active Fluids.The journal of physical chemistry letters · 2025Article
- A Unified Explanation for Drug Repurposing and Pharmacological Pleiotropy Based on Classical and Statistical Thermodynamics.Pharmacology research & perspectives · 2025Review
- Applications of Entropy in Data Analysis and Machine Learning: A Review.Entropy (Basel, Switzerland) · 2024Review
- Vibrational Entropy of Crystalline Solids from Covariance of Atomic Displacements.Entropy (Basel, Switzerland) · 2022Article
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Authors and funding
4 authors at 1 institution in 1 country.
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Abstract
Characterizing the entropy of a system is a crucial, and often computationally costly, step in understanding its thermodynamics. It plays a key role in the study of phase transitions, pattern formation, protein folding, and more. Current methods for entropy estimation suffer from a high computational cost, lack of generality, or inaccuracy and inability to treat complex, strongly interacting systems. In this paper, we present a method, termed machine-learning iterative calculation of entropy (MICE), for calculating the entropy by iteratively dividing the system into smaller subsystems and estimating the mutual information between each pair of halves. The estimation is performed with a recently proposed machine-learning algorithm which works with arbitrary network architectures that can be chosen to fit the structure and symmetries of the system at hand. We show that our method can calculate the entropy of various systems, both thermal and athermal, with state-of-the-art accuracy. Specifically, we study various classical spin systems and identify the jamming point of a bidisperse mixture of soft disks. Finally, we suggest that besides its role in estimating the entropy, the mutual information itself can provide an insightful diagnostic tool in the study of physical systems.
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