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physics.comp-ph2026
Navigating committor landscape of biomolecules with a general pairwise interaction model
Jintu Zhang, Zichang Jin, Huifeng Zhao +5
Sampling rare conformation transitions between metastable states is a central challenge in atomistic simulations. While the committor function serve as an ideal reaction coordinate…
physics.comp-ph2026
SelfTICA: contrastive learning of dynamical representations for rare-event sampling and characterization
Kai Zhu, Jintu Zhang, Pietro Novelli +2
Rare events govern many important molecular processes but remain difficult to characterize within accessible simulation timescales. This challenge has motivated machine-learning me…