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Relaxation and correlation times are two parameters used frequently in approximate descriptions of the time development of hadronizing system from some initial state towards distributions observed experimentally. Chosen to reproduce the…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
The next generation of force fields for molecular dynamics will be developed using a wealth of data. Training systematically with experimental data remains a challenge, however, especially for machine learning potentials. Differentiable…
We study general aspects of active motion with fluctuations in the speed and the direction of motion in two dimensions. We consider the case in which fluctuations in the speed are not correlated to fluctuations in the direction of motion,…
Nuclear magnetic resonance (NMR) spectroscopy is a powerful technique for analyzing the structure and function of molecules, and for performing three-dimensional imaging of the spin density. At the heart of NMR spectrometers is the…
Motor proteins are active enzymatic molecules that drive a variety of biological processes, including transfer of genetic information, cellular transport, cell motility and muscles contraction. It is known that these biological molecular…
Diamond-based quantum sensors have enabled high-resolution NMR spectroscopy at the microscale in scenarios where fast molecular motion averages out dipolar interactions among target nuclei. However, in samples with low-diffusion, ubiquitous…
Dimensionality reduction represents a crucial step in extracting meaningful insights from Molecular Dynamics (MD) simulations. Conventional approaches, including linear methods such as principal component analysis as well as various…
Dynamic Mode Decomposition (DMD) is a powerful, data-driven method for diagnosing complex dynamics. Various DMD algorithms allow one to fit data with a low-rank model that decomposes it into a sum of coherent spatiotemporal patterns.…
We study multifractal properties in time evolution of a single particle subject to repeated measurements. For quantum systems, we consider circuit models consisting of local unitary gates and local projective measurements. For classical…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
We study the problem of segmenting moving objects in unconstrained videos. Given a video, the task is to segment all the objects that exhibit independent motion in at least one frame. We formulate this as a learning problem and design our…
We introduce an improved solution to the neural image-based rendering problem in computer vision. Given a set of images taken from a freely moving camera at train time, the proposed approach could synthesize a realistic image of the scene…
Motion free reconstruction of compressively sampled cardiac perfusion MR images is a challenging problem. It is due to the aliasing artifacts and the rapid contrast changes in the reconstructed perfusion images. In addition to the…
Dynamic patterns are characterized by complex spatial and motion patterns. Understanding dynamic patterns requires a disentangled representational model that separates the factorial components. A commonly used model for dynamic patterns is…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
Current strategies in system science with a focus on neuroscience do differ in their methodological approach when exploring and trying to analyze a system in order to detect supposed underlying principle processes in its inherent actions,…
The rotational constant parametrizes the relative spacing between a molecule's rotational energy levels. It depends on the molecule's classical moments of inertia, which, in all studies, are expressed by treating the constituent nuclei as…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
Closed-loop neurotechnology requires the capability to predict the state evolution and its regulation under (possibly) partial measurements. There is evidence that neurophysiological dynamics can be modeled by fractional-order dynamical…