Roadmap on machine learning glassy dynamics
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arXiv
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| Format: | Preprint |
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2023
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| author | Jung, Gerhard Alkemade, Rinske M. Bapst, Victor Coslovich, Daniele Filion, Laura Landes, François P. Liu, Andrea Pezzicoli, Francesco Saverio Shiba, Hayato Volpe, Giovanni Zamponi, Francesco Berthier, Ludovic Biroli, Giulio |
| author_facet | Jung, Gerhard Alkemade, Rinske M. Bapst, Victor Coslovich, Daniele Filion, Laura Landes, François P. Liu, Andrea Pezzicoli, Francesco Saverio Shiba, Hayato Volpe, Giovanni Zamponi, Francesco Berthier, Ludovic Biroli, Giulio |
| contents | Unraveling the connections between microscopic structure, emergent physical properties, and slow dynamics has long been a challenge when studying the glass transition. The absence of clear visible structural order in amorphous configurations complicates the identification of the key physical mechanisms underpinning slow dynamics. The difficulty in sampling equilibrated configurations at low temperatures hampers thorough numerical and theoretical investigations. This perspective article explores the potential of machine learning (ML) techniques to face these challenges, building on the algorithms that have revolutionized computer vision and image recognition. We present recent successful ML applications, as well as many open problems for the future, such as transferability and interpretability of ML approaches. We highlight new ideas and directions in which ML could provide breakthroughs to better understand the fundamental mechanisms at play in glass-forming liquids. To foster a collaborative community effort, this article also introduces the ``GlassBench" dataset, providing simulation data and benchmarks for both two-dimensional and three-dimensional glass-formers. We propose critical metrics to compare the performance of emerging ML methodologies, in line with benchmarking practices in image and text recognition. The goal of this roadmap is to provide guidelines for the development of ML techniques in systems displaying slow dynamics, while inspiring new directions to improve our theoretical understanding of glassy liquids. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2311_14752 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Roadmap on machine learning glassy dynamics Jung, Gerhard Alkemade, Rinske M. Bapst, Victor Coslovich, Daniele Filion, Laura Landes, François P. Liu, Andrea Pezzicoli, Francesco Saverio Shiba, Hayato Volpe, Giovanni Zamponi, Francesco Berthier, Ludovic Biroli, Giulio Soft Condensed Matter Disordered Systems and Neural Networks Statistical Mechanics Unraveling the connections between microscopic structure, emergent physical properties, and slow dynamics has long been a challenge when studying the glass transition. The absence of clear visible structural order in amorphous configurations complicates the identification of the key physical mechanisms underpinning slow dynamics. The difficulty in sampling equilibrated configurations at low temperatures hampers thorough numerical and theoretical investigations. This perspective article explores the potential of machine learning (ML) techniques to face these challenges, building on the algorithms that have revolutionized computer vision and image recognition. We present recent successful ML applications, as well as many open problems for the future, such as transferability and interpretability of ML approaches. We highlight new ideas and directions in which ML could provide breakthroughs to better understand the fundamental mechanisms at play in glass-forming liquids. To foster a collaborative community effort, this article also introduces the ``GlassBench" dataset, providing simulation data and benchmarks for both two-dimensional and three-dimensional glass-formers. We propose critical metrics to compare the performance of emerging ML methodologies, in line with benchmarking practices in image and text recognition. The goal of this roadmap is to provide guidelines for the development of ML techniques in systems displaying slow dynamics, while inspiring new directions to improve our theoretical understanding of glassy liquids. |
| title | Roadmap on machine learning glassy dynamics |
| topic | Soft Condensed Matter Disordered Systems and Neural Networks Statistical Mechanics |
| url | https://arxiv.org/abs/2311.14752 |