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| Main Author: | |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2404.01809 |
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Table of Contents:
- The dynamics of physical systems that require high-dimensional representation can often be captured in a few meaningful degrees of freedom called collective variables (CVs). However, identifying CVs is challenging and constitutes a fundamental problem in physical chemistry. This problem is even more pronounced when CVs information about slow kinetics related to rare transitions between long-lived metastable states. To address this issue, we propose an unsupervised deep-learning method called spectral map. Our method constructs slow CVs by maximizing the spectral gap between slow and fast eigenvalues of a transition matrix estimated by an anisotropic diffusion kernel. We demonstrate our method in several high-dimensional reversible folding processes.