Related papers: Efficient sampling in complex materials at finite …
Warm dense matter systems created in the laboratory are highly dynamical. In such cases electron dynamics is often needed to accurately simulate the evolution and properties of the system. Large systems force one to make simple…
Weighted voting is a conventional approach to improving the performance of replicated systems based on commonly-used majority quorum systems in heterogeneous environments. In long-lived systems, a weight reassignment protocol is required to…
Recent progress has been made with Adaptive Multiple Importance Sampling (AMIS) methods that show improvement in effective sample size. However, consistency for the AMIS estimator has only been established in very restricted cases.…
We present an easy-to-implement and efficient analytical inversion algorithm for the unbiased random sampling of a set of points on a triangle mesh whose surface density is specified by barycentric interpolation of non-negative per-vertex…
Tensor network contractions are widely used in statistical physics, quantum computing, and computer science. We introduce a method to efficiently approximate tensor network contractions using low-rank approximations, where each intermediate…
Many-body systems relaxing to equilibrium can exhibit complex dynamics even if their steady state is trivial. At low temperatures or high densities their evolution is often dominated by steric hindrances affecting particle motion [1,2,3].…
Atomistic modelling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation times. Introducing a bias potential as a function of an…
Computing the equilibrium properties of complex systems, such as free energy differences, is often hampered by rare events in the dynamics. Enhanced sampling methods may be used in order to speed up sampling by, for example, using high…
Adaptive systems -- such as a biological organism gaining survival advantage, an autonomous robot executing a functional task, or a motor protein transporting intracellular nutrients -- must model the regularities and stochasticity in their…
Thermalization in highly excited quantum many-body system does not necessarily mean a complete memory loss of the way the system was formed. This effect may pave a way for a quantum computing, with a large number of qubits $n\simeq…
Simulated annealing is an effective and general means of optimization. It is in fact inspired by metallurgy, where the temperature of a material determines its behavior in thermodynamics. Likewise, in simulated annealing, the actions that…
The grand partition function of a model of confined quarks is exactly calculated at arbitrary temperatures and quark chemical potentials. The model is inspired by a softly BRST-broken version of QCD and possesses a quark mass function…
The accurate sampling of protein dynamics is an ongoing challenge despite the utilization of High-Performance Computers (HPC) systems. Utilizing only "brute force" MD simulations requires an unacceptably long time to solution. Adaptive…
One of the most important object properties that humans and robots perceive through touch is hardness. This paper investigates information-theoretic active sampling strategies for sample-efficient hardness classification with vision-based…
Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
To directly simulate rare events using atomistic molecular dynamics is a significant challenge in computational biophysics. Well-established enhanced-sampling techniques do exist to obtain the thermodynamic functions for such systems. But…
We give a mathematical framework for weighted ensemble (WE) sampling, a binning and resampling technique for efficiently computing probabilities in molecular dynamics. We prove that WE sampling is unbiased in a very general setting that…
Engineered ultracold atomic systems are a valuable platform for fundamental quantum mechanics studies and the development of quantum technologies. At near zero absolute temperature, atoms exhibit macroscopic phase coherence and collective…
The development of physical simulators, called Ising machines, that sample from low energy states of the Ising Hamiltonian has the potential to drastically transform our ability to understand and control complex systems. However, most of…