Analyzing large volumes of high-dimensional data requires dimensionality reduction: finding
meaningful low-dimensional structures hidden in their high-dimensional observations. Such …

Confinement can substantially alter the physicochemical properties of materials by breaking
translational isotropy and rendering all physical properties position-dependent. Molecular …

Enhanced sampling methods are indispensable in computational chemistry and physics,
where atomistic simulations cannot exhaustively sample the high-dimensional configuration …

As an optimal one-dimensional reaction coordinate, the committor function not only
describes the probability of a trajectory initiated at a phase space point first reaching the …

Many processes in nature such as conformal changes in biomolecules and clusters of
interacting particles, genetic switches, mechanical or electromechanical oscillators with …

Milestoning is a theory and an algorithm that computes kinetics and thermodynamics at long
time scales. It is based on partitioning the (phase) space into cells and running a large …

The probability that a configuration of a physical system reacts, or transitions from one
metastable state to another, is quantified by the committor function. This function contains …

Transition path theory (TPT) is a mathematical framework for quantifying rare transition
events between a pair of selected metastable states $ A $ and $ B $. Central to TPT is the …

The committor function is a central object for quantifying the transitions between metastable
states of dynamical systems. Recently, a number of computational methods based on deep …

Many biological processes occur on time scales longer than those accessible to molecular
dynamics simulations. Identifying collective variables (CVs) and introducing an external …