Related papers: Non-Parametric Analysis of Non-Equilibrium Simulat…
p-Adic and noncommutative analysis are applied to describe phase transitions in disordered systems. In the noncommutative replica approach we replicate the disorder instead of the system degrees of freedom. The noncommutatibe replica…
In this paper, we develop the extremum-seeking approach to generate admissible trajectories in a neighborhood of a given reference curve in the state space. The cost function of the problem represents the distance between the current system…
Despite the importance of non-equilibrium statistical mechanics in modern physics and related fields, the topic is often omitted from undergraduate and core-graduate curricula. Key aspects of non-equilibrium physics, however, can be…
This work introduces a unified emulation framework for studying continuum physics in finite quantum systems. Using a reduced basis method, we construct powerful emulators for the inhomogeneous Schr\"{o}dinger equation that operate in a…
One fundamental statistical question for research areas such as precision medicine and health disparity is about discovering effect modification of treatment or exposure by observed covariates. We propose a semiparametric framework for…
The possibility that a short-range interacting system exhibits nonadditivity is investigated. After the discussion on the precise definition of additivity and its consequence, we show that it is possible when the system is in a…
We consider the reduction of parametric families of linear dynamical systems having an affine parameter dependence that differ from one another by a low-rank variation in the state matrix. Usual approaches for parametric model reduction…
This paper investigates the nonparametric estimation of a circular regression function in an errors-in-variables framework. Two settings are studied, depending on whether the covariates are circular or linear. Adaptive estimators are…
Our ability to calculate rates of biochemical processes using molecular dynamics simulations is severely limited by the fact that the time scales for reactions, or changes in conformational state, scale exponentially with the relevant…
Uniform and smooth data collection is often infeasible in real-world scenarios. In this paper, we propose an identification framework to effectively handle the so-called non-uniform observations, i.e., data scenarios that include missing…
A central endeavor of thermodynamics is the measurement of free energy changes. Regrettably, although we can measure the free energy of a system in thermodynamic equilibrium, typically all we can say about the free energy of a…
A new framework for adaptive regulation to invariant sets is proposed. Reaching the target dynamics (invariant set) is to be ensured by state feedback while adaptation to parametric uncertainties is provided by additional adaptation…
Determining the kinetic bottlenecks that make transitions between metastable states difficult is key to understanding important physical problems like crystallization, chemical reactions, or protein folding. In all these phenomena, the…
A molecular understanding of how protein function is related to protein structure will require an ability to understand large conformational changes between multiple states. Unfortunately these states are often separated by high free energy…
The efficiency of statistical sampling in broad-histogram Monte Carlo simulations can be considerably improved by optimizing the simulated extended ensemble for fastest equilibration. Here we describe how a recently developed feedback…
In model checking for regressions, nonparametric estimation-based tests usually have tractable limiting null distributions and are sensitive to oscillating alternative models, but suffer from the curse of dimensionality. In contrast,…
Under certain conditions, the dynamics of coarse-grained models of solvated proteins can be described using a Markov state model, which tracks the evolution of populations of configurations. The transition rates among states that appear in…
The question of association between outcome and feature is generally framed in the context of a model on functional and distributional forms. Our motivating application is that of identifying serum biomarkers of angiogenesis, energy…
Recently discovered identities in statistical mechanics have enabled the calculation of equilibrium ensemble averages from realizations of driven nonequilibrium processes, including single-molecule pulling experiments and analogous computer…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…