Related papers: Relative Entropy Methods for the Approximation of …

Parameter estimation in Markov random fields (MRFs) is a difficult task, in which inference over the network is run in the inner loop of a gradient descent procedure. Replacing exact inference with approximate methods such as loopy belief…

A dilute system of reacting particles transported by fluid flows is considered. The particles react as $A + A \to \varnothing$ with a given rate when they are within a finite radius of interaction. The system is described in terms of the…

The trend to equilibrium for reaction-diffusion systems modelling chemical reaction networks is investigated, in the case when reaction processes happen on subsets of the domain. We prove the convergence to equilibrium by directly showing…

Contraction analysis considers the distance between two adjacent trajectories. If this distance is contracting, then trajectories have the same long-term behavior. The main advantage of this analysis is that it is independent of the…

In this article we derive the effective pairwise interactions in a Langevin type united atoms model of water. The interactions are determined from the trajectories of a detailed molecular dynamics simulation of simple point charge water. A…

In real-world sequential decision making tasks like autonomous driving, robotics, and healthcare, learning from observed state-action trajectories is critical for tasks like imitation, classification, and clustering. For example,…

We develop a systematic approach to compute the subsystem trace distances and relative entropies for subsystem reduced density matrices associated to excited states in different symmetry sectors of a 1+1 dimensional conformal field theory…

The Langevin dynamics is a diffusion process extensively used, in particular in molecular dynamics simulations, to sample Gibbs measures. Some alternatives based on (piecewise deterministic) kinetic velocity jump processes have gained…

Chemical kinetic models in terms of ordinary differential equations correspond to finite dimensional dissipative dynamical systems involving a multiple time scale structure. Most dimension reduction approaches aimed at a slow…

We consider relaxation of an isolated system to the equilibrium using detailed balance condition and Onsager's fluctuation approximation. There is a small deviation from the equilibrium in two parameters. For this system, explicit…

Finding representative reaction pathways is necessary for understanding mechanisms of molecular processes, but is considered to be extremely challenging. We propose a new method to construct reaction paths based on mean first-passage times.…

We develop a generalized hyperdynamics method, which is able to simulate slow dynamics in atomistic general (both energy and entropy-dominated) systems. We show that a few functionals of the pair correlation function, involving two-body…

Low-thrust trajectory design relies heavily on repeated evaluations of fuel consumption and transfer feasibility, which require expensive optimal control solutions. In this work, we show these quantities can be accurately approximated by…

Trajectories that capture object movement have numerous applications, in which similarity computation between trajectories often plays a key role. Traditionally, the similarity between two trajectories is quantified by means of heuristic…

Atomistic simulations with methods such as molecular dynamics are extremely powerful tools to understand nanoscale dynamical behavior. The resulting trajectories, by the virtue of being embedded in a high-dimensional configuration space,…

Using the analytical Fick-Jacobs approximation formalism and extensive Brownian dynamics simulations we study particle transport through two-dimensional periodic channels with triangularly shaped walls. Directed motion is caused by the…

We consider a thermodynamically correct framework for electro-energy-reaction-diffusion systems, which feature a monotone entropy functional while conserving the total charge and the total energy. For these systems, we construct a relative…

We refer as "Langevin-Kramers" dynamics to a class of stochastic differential systems exhibiting a degenerate "metriplectic" structure. This means that the drift field can be decomposed into a symplectic and a gradient-like component with…

We present a time dependent variational method to learn the mechanisms of equilibrium reactive processes and efficiently evaluate their rates within a transition path ensemble. This approach builds off variational path sampling methodology…

A significant drawback of Lagrangian (particle-tracking) reactive transport models has been their inability to properly simulate interactions between solid and liquid chemical phases, such as dissolution and precipitation reactions. This…