Accurate estimates of dynamical statistics using memory

Many chemical reactions and molecular processes occur on timescales that are significantly longer than those accessible by direct simulation. One successful approach to estimating dynamical statistics for such processes is to use many short time series observations of the system to construct a Markov state model (MSM), which approximates the dynamics of the system as memoryless transitions between a set of discrete states. The dynamical Galerkin approximation (DGA) generalizes MSMs for the problem of calculating dynamical statistics, such as committors and mean first passage times, by replacing the set of discrete states with a projection onto a basis. Because the projected dynamics are generally not memoryless, the Markov approximation can result in significant systematic error. Inspired by quasi-Markov state models, which employ the generalized master equation to encode memory resulting from the projection, we reformulate DGA to account for memory and analyze its performance on two systems: a two-dimensional triple well and helix-to-helix transitions of the AIB$_9$ peptide. We demonstrate that our method is robust to the choice of basis and can decrease the time series length required to obtain accurate kinetics by an order of magnitude.Comment: 17 pages, 14 figure

General-type discrete self-adjoint Dirac systems: explicit solutions of direct and inverse problems, asymptotics of Verblunsky-type coefficients and stability of solving inverse problem

We consider discrete self-adjoint Dirac systems determined by the potentials (sequences) $\{C_k\}$ such that the matrices $C_k$ are positive definite and $j$-unitary, where $j$ is a diagonal $m\times m$ matrix and has $m_1$ entries $1$ and $m_2$ entries $-1$ ($m_1+m_2=m$) on the main diagonal. We construct systems with rational Weyl functions and explicitly solve inverse problem to recover systems from the contractive rational Weyl functions. Moreover, we study the stability of this procedure. The matrices $C_k$ (in the potentials) are so called Halmos extensions of the Verblunsky-type coefficients $\rho_k$. We show that in the case of the contractive rational Weyl functions the coefficients $\rho_k$ tend to zero and the matrices $C_k$ tend to the indentity matrix $I_m$.Comment: This paper is a generalization and further development of the topics discussed in arXiv:math/0703369, arXiv:1206.2915, arXiv:1508.07954, arXiv:1510.0079

All Mutually Unbiased Product Bases in Dimension Six

All mutually unbiased bases in dimension six consisting of product states only are constructed. Several continuous families of pairs and two triples of mutually unbiased product bases are found to exist but no quadruple. The exhaustive classification leads to a proof that a complete set of seven mutually unbiased bases, if it exists, cannot contain a triple of mutually unbiased product bases.Comment: 32 pages, 3 figures, identical to published versio

RDF Querying

Reactive Web systems, Web services, and Web-based publish/ subscribe systems communicate events as XML messages, and in many cases require composite event detection: it is not sufficient to react to single event messages, but events have to be considered in relation to other events that are received over time. Emphasizing language design and formal semantics, we describe the rule-based query language XChangeEQ for detecting composite events. XChangeEQ is designed to completely cover and integrate the four complementary querying dimensions: event data, event composition, temporal relationships, and event accumulation. Semantics are provided as model and fixpoint theories; while this is an established approach for rule languages, it has not been applied for event queries before

Orbit based procedure for doublets of scalar fields and the emergence of triple kinks and other defects

In this work we offer an approach to enlarge the number of exactly solvable models with two real scalar fields in (1+1)D. We build some new two-field models, and obtain their exact orbits and exact or numerical field configurations. It is noteworthy that a model presenting triple-kinks and double-flat-top lumps is among those new models