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A great many observables seen in intermediate energy heavy ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble (energy and…
The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated…
Groups of animals often tend to arrange themselves in flocks that have characteristic spatial attributes and temporal dynamics. Using a dynamic continuum model for a flock of individuals, we find equilibria of finite spatial extent where…
The subpopulationtion shift, characterized by a disparity in subpopulation distributibetween theween the training and target datasets, can significantly degrade the performance of machine learning models. Current solutions to subpopulation…
We consider the problem of nonparametric estimation of the conformational variability in a population of related structures, based on low-dose tomography of a random sample of representative individuals. In this context, each individual…
Population annealing is a sequential Monte Carlo scheme well-suited to simulating equilibrium states of systems with rough free energy landscapes. Here we use population annealing to study a binary mixture of hard spheres. Population…
Detailed modeling and simulation of biochemical systems is complicated by the problem of combinatorial complexity, an explosion in the number of species and reactions due to myriad protein-protein interactions and post-translational…
One of the outstanding problems in non-equilibrium physics is to precisely understand when and how physically relevant observables in many-body systems equilibrate under unitary time evolution. General equilibration results show that…
We study the phase transitions of a random copolymer chain with quenched disorder. We apply a replica variational approach based on a Gaussian trial Hamiltonian in terms of the correlation functions of monomer Fourier coordinates. This…
Conformal prediction is widely used to equip black-box machine learning models with uncertainty quantification, offering formal coverage guarantees under exchangeable data. However, these guarantees fail when faced with subpopulation…
We consider population dynamics as implemented by the cloning algorithm for analysis of large deviations of time-averaged quantities. Using the simple symmetric exclusion process as a prototypical example, we investigate the convergence of…
Many models of flocking involve alignment rules based on the mean orientation of neighboring particles, which we show introduces microscopic non-reciprocal interactions. In the absence of this microscopic non-reciprocity an exceptional…
We study quantum dynamics in the framework of repeated interactions between a system and a stream of identical probes. We present a coarse-grained master equation that captures the system's dynamics in the natural regime where interactions…
We report the results of a numerical study of nonequilibrium steady states for a class of Hamiltonian models. In these models of coupled matter-energy transport, particles exchange energy through collisions with pinned-down rotating disks.…
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…
We present a non-isothermal mesoscopic model for investigation of the phase transition dynamics of thermoresponsive polymers. Since this model conserves energy in the simulations, it is able to correctly capture not only the transient…
Active systems comprise a class of nonequilibrium dynamics in which individual components autonomously dissipate energy. Efforts towards understanding the role played by activity have centered on computation of the entropy production rate…
A procedure is introduced which allows to represent the dynamics of a non-equilibrium system violating detailed balance by its steady state loop fluxes. It is shown that detailed balance is restored in this representation, such that 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…
We introduce a family of lattice-gas models of flocking, whose thermodynamically consistent dynamics admits a proper equilibrium limit at vanishing self-propulsion. These models are amenable to an exact coarse-graining which allows us to…