Related papers: A Size-Consistent Multi-State Mapping Approach to …
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
The ability to generate samples of the random effects from their conditional distributions is fundamental for inference in mixed effects models. Random walk Metropolis is widely used to perform such sampling, but this method is known to…
We propose DoubleFusion, a new real-time system that combines volumetric dynamic reconstruction with data-driven template fitting to simultaneously reconstruct detailed geometry, non-rigid motion and the inner human body shape from a single…
The study of systems with multiple (not necessarily degenerate) metastable states presents subtle difficulties from the mathematical point of view related to the variational problem that has to be solved in these cases. We introduce the…
Trajectory surface hopping (TSH) is one of the most widely used quantum-classical algorithms for nonadiabatic molecular dynamics. Despite its empirical effectiveness and popularity, a rigorous derivation of TSH as the classical limit of a…
The widespread popularity of replica exchange and expanded ensemble algorithms for simulating complex molecular systems in chemistry and biophysics has generated much interest in enhancing phase space mixing of these protocols, thus…
In this paper the revised Kajantie-Byckling approach and improved phase space sampling techniques for the massive multi-particle final states are presented. The application of the developed procedures to the processes representative for LHC…
We present a multihistogram reweighting technique for nonequilibrium Markov Chains with discrete energies. The method generalizes the single histogram method of Yin et al. [Phys. Rev. E72, 036122 (2005)], making it possible to calculate the…
The use of stochastic models, in effect piecewise deterministic Markov processes (PDMP), has become increasingly popular especially for the modeling of chemical reactions and cell biophysics. Yet, exact simulation methods, for the…
When implementing a non-continuous controller for a cyber-physical system, it may happen that the evolution of the closed-loop system is not anymore piecewise differentiable along the trajectory, mainly due to conditional statements inside…
Multiphase flows are an important class of fluid flow and their study facilitates the development of diverse applications in industrial, natural, and biomedical systems. We consider a model that uses a continuum description of both phases…
We propose a new scheme for selecting pool states for the embedded Hidden Markov Model (HMM) Markov Chain Monte Carlo (MCMC) method. This new scheme allows the embedded HMM method to be used for efficient sampling in state space models…
We propose an 'automatic' approach to analyze the results of the on-the-fly trajectory surface hopping simulation on the multi-channel nonadiabatic photoisomerization dynamics by considering the trajectory similarity and the configuration…
This work presents a computationally lightweight motion planner for over-actuated platforms. For this purpose, a general state-space model for mobile platforms with several kinematic chains is defined, which considers non-linearities and…
We address the inverse problem for the mean-field Ising model with two- and three-body interactions using a Bayesian framework. Parameter recovery in this setting is notoriously difficult, particularly near phase transitions, at…
This paper proposes a photorealistic real-time dense 3D mapping system that utilizes a learning-based image enhancement method and mesh-based map representation. Due to the characteristics of the underwater environment, where problems such…
We present a fully automatic framework for synthesising compact, finite-state deterministic abstractions of deterministic, continuous-state autonomous systems under locally specified resolution requirements. Our approach builds on…
We present a highly efficient method to directly simulate the photodissociation followed by Coulomb explosion of methyl iodide. In order to achieve statistical reliability, more than 40,000 trajectories are calculated on accurate potential…
Computational determination of the equilibrium state of heterogeneous phospholipid mem-branes is a significant challenge. We wish to explore the rich phase diagram of these multi-component systems. However, the diffusion and mixing times in…
In this work, we introduce a generalized framework for multiscale state-space modeling that incorporates nested nonlinear dynamics, with a specific focus on Bayesian learning under switching regimes. Our framework captures the complex…