Related papers: A Novel Path Sampling Method for the Calculation o…
Encoding frequency stability constraints in the operation problem is challenging due to its complex dynamics. Recently, data-driven approaches have been proposed to learn the stability criteria offline with the trained model embedded as a…
We address the problem of estimating steady-state quantities associated to systems of stochastic chemical kinetics. In most cases of interest these systems are analytically intractable, and one has to resort to computational methods to…
In this article, we propose an efficient method for sampling the relevant state space in condensed phase reactions. In the present method, the reaction is described by solving the electronic Schr\"{o}dinger equation for the solute atoms in…
Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential in this reduced space one is then able to sample efficiently…
Sampling from unnormalized densities using diffusion models has emerged as a powerful paradigm. However, while recent approaches that use least-squares `matching' objectives have improved scalability, they often necessitate significant…
In this article we consider the estimation of static parameters for partially observed diffusion processes with discrete-time observations over a fixed time interval. In particular, when one only has access to time-discretized solutions of…
A system's internal dynamics and its interaction with the environment can be determined by tracking how external perturbations affect its transition rates between states. Quantitative measurements of these rates are crucial for optimizing…
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…
This paper proposes a novel class of data-driven acceleration methods for steady-state flow field solvers. The core innovation lies in predicting and assigning the asymptotic limit value for each parameter during iterations based on its own…
We develop a Bayesian particle filter for tracking traffic flows that is capable of capturing non-linearities and discontinuities present in flow dynamics. Our model includes a hidden state variable that captures sudden regime shifts…
The transition interface sampling (TIS) technique allows to overcome large free energy barriers within reasonable simulation time, which is impossible for straightforward molecular dynamics. Still, the method does not impose an artificial…
We consider the problem of estimating a vector of unknown constant parameters for a class of hybrid dynamical systems -- that is, systems whose state variables exhibit both continuous (flow) and discrete (jump) evolution. Using a hybrid…
This paper investigates the problem of dynamical sampling for graph signals influenced by a constant source term. We consider signals evolving over time according to a linear dynamical system on a graph, where both the initial state and the…
Sampling all possible transition paths between two 3D states of a molecular system has various applications ranging from catalyst design to drug discovery. Current approaches to sample transition paths use Markov chain Monte Carlo and rely…
Novel experimental modalities acquire spatially resolved velocity measurements for steady state and transient flows which are of interest for engineering and biological applications. One of the drawbacks of such high resolution velocity…
Large parameter studies of fluid dynamic instabilities can crucially be simplified, if the user does not need to specify the simulation time. For this purpose, a steady state detection is implemented in the CFD library OpenFOAM. It…
The description of a measuring process, such as that which occurs when a quantum point contact (QPC) detector is influenced by a nearby external electron which can take up two possible positions, provides a interesting application of the…
In this paper, pseudo-transient continuation method has been modified and implemented in power system long-term stability analysis. This method is a middle ground between integration and steady state calculation, thus is a good compromise…
The prediction of reaction pathways for solid-solid transformations remains a key challenge. Here, we develop a pathway sampling method via swarm intelligence and graph theory, and demonstrate that our PALLAS method is an effective tool to…
Ratios of normalizing constants for two distributions are needed in both Bayesian statistics, where they are used to compare models, and in statistical physics, where they correspond to differences in free energy. Two approaches have long…