130 citations · 660 across the 24 of their papers we have counts for
24 papers
Supervised and Unsupervised Machine Learning of Structural Phases of Polymers Adsorbed to Nanowires
Quinn Parker, Dilina Perera, Ying Wai Li +1
We identify configurational phases and structural transitions in a polymer nanotube composite by means of machine learning. We employ various unsupervised dimensionality reduction…
Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study
Dilina Perera, Thomas Vogel, David P. Landau
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence…
Accelerating the convergence of replica exchange simulations using Gibbs sampling and adaptive temperature sets
Thomas Vogel, Danny Perez
We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global c…
Towards an optimal flow: Density-of-states-informed replica-exchange simulations
Thomas Vogel, Danny Perez
Replica exchange (RE) is one of the most popular enhanced-sampling simulations technique in use today. Despite widespread successes, RE simulations can sometimes fail to converge i…
Thermodynamics of the Adsorption of Flexible Polymers on Nanowires
Thomas Vogel, Jonathan Gross, Michael Bachmann
Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowir…
Replica-exchange Wang-Landau sampling: Pushing the limits of Monte Carlo simulations in materials sciences
Dilina Perera, Ying Wai Li, Markus Eisenbach +2
We describe the study of thermodynamics of materials using replica-exchange Wang-Landau (REWL) sampling, a generic framework for massively parallel implementations of the Wang-Land…