Related papers: Blind analysis of molecular dynamics
We derive unconditionally stable and convergent variable-step BDF2 scheme for solving the MBE model with slope selection. The discrete orthogonal convolution kernels of the variable-step BDF2 method is commonly utilized recently for solving…
We consider the dynamics of particle systems where the particles are confined by impenetrable barriers to a bounded, possibly non-convex domain $\Omega$. When particles hit the boundary, we consider an instant change in velocity, which…
The clinical need for ultra-sensitive molecular analysis has motivated the development of several endpoint assay technologies capable of single molecule readout. These endpoint assays are now primarily limited by the affinity and…
Studying the pathways of ligand-receptor binding is essential to understand the mechanism of target recognition by small molecules. The binding free energy and kinetics of protein-ligand complexes can be computed using molecular dynamics…
Large molecules have complex potential-energy surfaces with many local minima. They exhibit multiple stereo-isomers, even at very low temperatures. In this paper we discuss the different approaches for the manipulation of the motion of…
Blind deconvolution and demixing is the problem of reconstructing convolved signals and kernels from the sum of their convolutions. This problem arises in many applications, such as blind MIMO. This work presents a separable approach to…
The Weak form Estimation of Nonlinear Dynamics (WENDy) method is a recently proposed class of parameter estimation algorithms that exhibits notable noise robustness and computational efficiency. This work examines the coverage and bias…
Background modelling is one of the main challenges in particle physics data analysis. Commonly employed strategies include the use of simulated events of the background processes, and the fitting of parametric background models to the…
While the identification of nonlinear dynamical systems is a fundamental building block of model-based reinforcement learning and feedback control, its sample complexity is only understood for systems that either have discrete states and…
Lipid membranes in a physiological context cannot be understood without taking into account their mobile environment. Here, we report on a high energy-resolution neutron backscattering study to investigate slow motions on nanosecond time…
In recent years, a new method for experimental nonlinear modal analysis has been developed, which is based on the extended periodic motion concept. The method is well suited to experimentally obtain amplitude-dependent modal properties…
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…
Cognitive decline is a natural part of aging. However, under some circumstances, this decline is more pronounced than expected, typically due to disorders such as Alzheimer's disease. Early detection of an anomalous decline is crucial, as…
The goal of blind image deblurring is to recover a sharp image from a motion blurred one without knowing the camera motion. Current state-of-the-art methods have a remarkably good performance on images with no noise or very low noise…
Active non-line-of-sight imaging systems are of growing interest for diverse applications. The most commonly proposed approaches to date rely on exploiting time-resolved measurements, i.e., measuring the time it takes for short light pulses…
Latent variable models have been widely applied for the analysis of time series resulting from experimental neuroscience techniques. In these datasets, observations are relatively smooth and possibly nonlinear. We present Variational…
The discerning behavior of living systems relies on accurate interactions selected from the lot of molecular collisions occurring in the cell. To ensure the reliability of interactions, binding partners are classically envisioned as finely…
We propose a control approach for a class of nonlinear mechanical systems to stabilize the system under study while ensuring that the oscillations of the transient response are reduced. The approach is twofold: (i) we apply our technique…
Many of the concepts which are at the basis of the development associated with a quantitative treatment of the variety of phenomena associated with the spontaneous breaking of gauge symmetry in nuclei have been instrumental in connection…
We study a new parametric approach for hidden discrete-time diffusion models. This method is based on contrast minimization and deconvolution and leads to estimate a large class of stochastic models with nonlinear drift and nonlinear…