Related papers: Optimum bias for fast-switching free energy calcul…
We derive the optimal estimates of the free energies of an arbitrary number of thermodynamic states from nonequilibrium work measurements; the work data are collected from forward and reverse switching processes and obey a fluctuation…
Estimating the free energy in molecular simulation requires, implicitly or explicitly, counting how many times the system is observed in a finite region. If the simulation is biased by an external potential, the weight of the configurations…
We discuss the optimized switching free energy simulations in an analogy with the systems which are driven under nonequilibrium feedback control. We find an on-the-fly simulation approach of switching optimization is a special case of the…
We compute bias, variance, and approximate confidence intervals for the efficiency of a random selection process under various special conditions that occur in practical data analysis. We consider the following cases: a) the number of…
We present a variational free-energy formulation for distributionally robust decision-making with ambiguity in the generative model. The formulation, related to a broad range of learning and control frameworks, yields a minimax optimal…
The fluctuation-dissipation relation for the classical definition of work is extended to thermally isolated systems, in classical and quantum realms. From this, the optimal work variance is calculated, showing it achieves its minimum…
We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to…
In this paper, we introduce a method to optimally estimate time-varying frequency bias. Current industry practice is to assume that frequency bias is changing only on annual basis. We suggest that this improved time-dependent bias estimate…
In this paper we consider the problem of finding stable maxima of expensive (to evaluate) functions. We are motivated by the optimisation of physical and industrial processes where, for some input ranges, small and unavoidable variations in…
The optimal protocols for the irreversible work achieve their maximum usefulness if their work fluctuations are the smallest ones. In this work, for classical and isothermal processes subjected to finite-time and weak drivings, I show that…
We develop a novel data-driven approach to the inverse problem of classical statistical mechanics: given experimental data on the collective motion of a classical many-body system, how does one characterise the free energy landscape of that…
We experimentally realize protocols that allow to extract work beyond the free energy difference from a single electron transistor at the single thermodynamic trajectory level. With two carefully designed out-of-equilibrium driving cycles…
The efficiency of a Brownian particle moving in periodic potential in the presence of asymmetric unbiased fluctuations is investigated. We found that there is a regime where the efficiency can be a peaked function of temperature, which…
The objective of this paper is to improve the accuracy and robustness of optimal power flow (OPF) formulations for distribution systems modeled down to the low-voltage point of connection of individual buildings. An approach for addressing…
A fluctuation theorem relating the work to its optimal average work is presented. The function mediating the relation is increasing and convex, and depends on the switching time $\tau$, driving strength $\delta\lambda/\lambda_0$, and…
We study the statistics of the efficiency in a class of isothermal cyclic machines with realistic coupling between the internal degrees of freedom. We derive, under fairly general assumptions, the probability distribution function for the…
In this PhD thesis, we explore and apply methods inspired by the free energy principle to two important areas in machine learning and neuroscience. The free energy principle is a general mathematical theory of the necessary…
The free energy functional has recently been proposed as a variational principle for bounded rational decision-making, since it instantiates a natural trade-off between utility gains and information processing costs that can be…
Motivated by the increasing need to hedge against load and generation uncertainty in the operation of power grids, we propose flexibility maximization during operation. We consider flexibility explicitly as the amount of uncertainty that…
Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential in this reduced space one is then able to sample efficiently…