State predictive information bottleneck

• Published in: The Journal of chemical physics Vol. 154; no. 13; pp. 134111 - 134121
• Main Authors: Wang, Dedi, Tiwary, Pratyush
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 07.04.2021
• Subjects: Algorithms; Artificial intelligence; Deep learning; Machine learning; Metastable state; Molecular dynamics; Physics; Simulation; Trajectory analysis

The ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics simulations is heavily dependent on the knowledge of a low-dimensional manifold (parameterized by a reaction coordinate or RC) that typically distinguishes between relevant metastable states,...