3 papers
physics.chem-ph2024
Machine Learning of Slow Collective Variables and Enhanced Sampling via Spatial Techniques
TuÄçe Gökdemir, Jakub Rydzewski
Understanding the long-time dynamics of complex physical processes depends on our ability to recognize patterns. To simplify the description of these processes, we often introduce…
physics.chem-ph2024
A Note on Spectral Map
TuÄçe Gökdemir, Jakub Rydzewski
In molecular dynamics (MD) simulations, transitions between states are often rare events due to energy barriers that exceed the thermal temperature. Because of their infrequent occ…
physics.chem-ph2024
Learning Markovian Dynamics with Spectral Maps
Jakub Rydzewski, TuÄçe Gökdemir
The long-time behavior of many complex molecular systems is often governed by slow relaxation dynamics that can be described by a few reaction coordinates referred to as collective…