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physics.comp-ph2026
Contrastive learning of dynamical representations for enhanced molecular sampling
Kai Zhu, Jintu Zhang, Pietro Novelli +2
Identifying collective variables that capture slow dynamical modes is essential for sampling rare events in complex systems. Existing machine-learning approaches often require pred…
physics.comp-ph2025
Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications
Kai Zhu, Enrico Trizio, Jintu Zhang +4
Molecular dynamics simulations hold great promise for providing insight into the microscopic behavior of complex molecular systems. However, their effectiveness is often constraine…