Inferring the dynamics of glass-forming liquids from static structure across thermal states
Abstrak
In this study, we demonstrate the generalizability of graph neural networks in predicting the dynamic heterogeneity of model glass-forming liquids across different temperatures. While previous approaches have often been limited to making predictions at the specific temperatures used during training, we find that our proposed framework - T-BOTAN - enables interpolation to temperatures not included in the training set. We show that the dynamical behavior, the associated four-point correlations, and even the macroscopic temperature can be estimated with sufficient accuracy solely from static particle configurations at untrained temperatures. These results suggest that static configurations encode not only local structural features driving dynamic heterogeneity but also fundamental thermodynamic information.
Topik & Kata Kunci
Penulis (3)
Hidemasa Bessho
Takeshi Kawasaki
Hayato Shiba
Akses Cepat
- Tahun Terbit
- 2026
- Bahasa
- en
- Sumber Database
- arXiv
- Akses
- Open Access ✓