Related papers: Extracting physical observables using macroscopic …
It is often difficult to quantitatively determine if a new molecular simulation algorithm or software properly implements sampling of the desired thermodynamic ensemble. We present some simple statistical analysis procedures to allow…
Consider the collection of all binary matrices having a specific sequence of row and column sums and consider sampling binary matrices uniformly from this collection. Practical algorithms for exact uniform sampling are not known, but there…
Models of physics beyond the Standard Model often contain a large number of parameters. These form a high-dimensional space that is computationally intractable to fully explore. Experimental constraints project onto a subspace of viable…
Performing analysis, optimization and control using simulations of many-particle systems is computationally demanding when no macroscopic model for the dynamics of the variables of interest is available. In case observations on the…
Simulation of the dynamics of physical systems is essential to the development of both science and engineering. Recently there is an increasing interest in learning to simulate the dynamics of physical systems using neural networks.…
In this paper, we introduce a dynamical Monte Carlo algorithm for spin models in which the number of the spins fluctuates from zero to a given number by addition and deletion of spins with a probabilistic rule. Such simulations are realized…
Understanding large amounts of spatiotemporal data from particle-based simulations, such as molecular dynamics, often relies on the computation and analysis of aggregate measures. These, however, by virtue of aggregation, hide structural…
We review some recent coarse-graining and multi-scale methods, but also put forward some new ideas for addressing such issues. We find that, if one is guided by nonequilibrium statistical mechanics and thermodynamics, it is possible to…
Polymers consisting of more than one type of monomer, known as copolymers, are vital to both living and synthetic systems. Copolymerisation has been studied theoretically in a number of contexts, often by considering a Markov process in…
Cyber-physical systems (CPS) are increasingly becoming driven by data, using multiple types of sensors to capture huge amounts of data. Extraction and characterization of useful information from big streams of data is a challenging problem.…
Dissipative particle dynamics (DPD) is now a well-established method for simulating soft matter systems. However, its applicability was recently questioned because some investigations showed an upper coarse-graining limit that would prevent…
This paper proposes a simple, generic and robust method to extract the grains from experimental tridimensionnal images of granular materials obtained by X-ray tomography. This extraction has two steps: segmentation and splitting. For the…
In complex systems with many degrees of freedom such as peptides and proteins there exist a huge number of local-minimum-energy states. Conventional simulations in the canonical ensemble are of little use, because they tend to get trapped…
Accurate estimation of the states of a nonlinear dynamical system is crucial for their design, synthesis, and analysis. Particle filters are estimators constructed by simulating trajectories from a sampling distribution and averaging them…
In the process of training Support Vector Machines (SVMs) by decomposition methods, working set selection is an important technique, and some exciting schemes were employed into this field. To improve working set selection, we propose a new…
Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…
A compressive sensing method combined with decomposition of a matrix formed with image frames of a surveillance video into low rank and sparse matrices is proposed to segment the background and extract moving objects in a surveillance…
Fast and safe manipulation of flexible objects with a robot manipulator necessitates measures to cope with vibrations. Existing approaches either increase the task execution time or require complex models and/or additional instrumentation…
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…
We consider the time evolution of a one dimensional $n$-gradient continuum. Our aim is to construct and analyze discrete approximations in terms of physically realizable mechanical systems, called microscopic because they are living on a…