Free energy computations. A mathematical perspective
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General applied mathematics (00A69) Physics (00A79) Applications of statistics to physics (62P35) Research exposition (monographs, survey articles) pertaining to statistical mechanics (82-02) Statistical thermodynamics (82B30) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31)
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Cited in
(only showing first 100 items - show all)- Convergence and efficiency of adaptive importance sampling techniques with partial biasing
- The sample size required in importance sampling
- A sharp first order analysis of Feynman-Kac particle models. I: Propagation of chaos
- Predictive coarse-graining
- Estimating the speed-up of adaptively restrained Langevin dynamics
- A novel method for calculating relative free energy of similar molecules in two environments
- Itô-SDE MCMC method for Bayesian characterization of errors associated with data limitations in stochastic expansion methods for uncertainty quantification
- Using perturbed underdamped Langevin dynamics to efficiently sample from probability distributions
- Simulating Coulomb and log-gases with hybrid Monte Carlo algorithms
- Normalizing constants of log-concave densities
- The free energy in the Derrida-Retaux recursive model
- Combined error estimates for local fluctuations of SPDEs
- Large deviations of empirical measures of diffusions in weighted topologies
- A duality formula and a particle Gibbs sampler for continuous time Feynman-Kac measures on path spaces
- Two-scale coupling for preconditioned Hamiltonian Monte Carlo in infinite dimensions
- Peskun-Tierney ordering for Markovian Monte Carlo: beyond the reversible scenario
- Quasi-stationary distribution for the Langevin process in cylindrical domains. I: Existence, uniqueness and long-time convergence
- Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias
- A formula for membrane mediated point particle interactions on near spherical biomembranes
- A probabilistic study of the kinetic Fokker-Planck equation in cylindrical domains
- A functional law of the iterated logarithm for weakly hypoelliptic diffusions at time zero
- Quasi-stationary distribution for the Langevin process in cylindrical domains. II: Overdamped limit
- Couplings for Andersen dynamics
- Error estimates of the backward Euler-Maruyama method for multi-valued stochastic differential equations
- Reversible and non-reversible Markov chain Monte Carlo algorithms for reservoir simulation problems
- Analysis of an adaptive biasing force method based on self-interacting dynamics
- Efficient large deviation estimation based on importance sampling
- High-dimensional MCMC with a standard splitting scheme for the underdamped Langevin diffusion
- Convergence of metadynamics: discussion of the adiabatic hypothesis
- Diffusion maps tailored to arbitrary non-degenerate Itô processes
- Jarzynski's equality, fluctuation theorems, and variance reduction: mathematical analysis and numerical algorithms
- Deep relaxation: partial differential equations for optimizing deep neural networks
- Error estimates on ergodic properties of discretized Feynman-Kac semigroups
- Hybrid Monte Carlo methods for sampling probability measures on submanifolds
- Couplings and quantitative contraction rates for Langevin dynamics
- A duality formula for Feynman-Kac path particle models
- Path-space variational inference for non-equilibrium coarse-grained systems
- Pathwise estimates for an effective dynamics
- Accelerated convergence to equilibrium and reduced asymptotic variance for Langevin dynamics using Stratonovich perturbations
- Convergence rates for nonequilibrium Langevin dynamics
- Convergence of adaptive biasing potential methods for diffusions
- Free energy reconstruction from steered dynamics without post-processing
- Sensitivity analysis for rare events based on Rényi divergence
- Coupling approach for exponential ergodicity of stochastic Hamiltonian systems with Lévy noises
- Order conditions for sampling the invariant measure of ergodic stochastic differential equations on manifolds
- The method of stochastic characteristics for linear second-order hypoelliptic equations
- Langevin dynamics with constraints and computation of free energy differences
- Variance reduction using nonreversible Langevin samplers
- Monte Carlo calculations of the free energy of ice-like structures using the self-referential method
- Estimation for stochastic damping Hamiltonian systems under partial observation. III: Diffusion term
- Moment conditions and Bayesian non-parametrics
- Longtime convergence of the temperature-accelerated molecular dynamics method
- Error analysis of modified Langevin dynamics
- Partitioning a macroscopic system into independent subsystems
- Coulomb gases under constraint: some theoretical and numerical results
- Some new results on relative entropy production, time reversal, and optimal control of time-inhomogeneous diffusion processes
- Markov chain Monte Carlo and irreversibility
- Optimal non-reversible linear drift for the convergence to equilibrium of a diffusion
- Free energy computations by minimization of Kullback-Leibler divergence: An efficient adaptive biasing potential method for sparse representations
- Micro-macro models for viscoelastic fluids: modelling, mathematics and numerics
- scientific article; zbMATH DE number 978429 (Why is no real title available?)
- Trajectory stratification of stochastic dynamics
- Quantification of coarse-graining error in Langevin and overdamped Langevin dynamics
- A micro-macro acceleration method for the Monte Carlo simulation of stochastic differential equations
- Robust Information Divergences for Model-Form Uncertainty Arising from Sparse Data in Random PDE
- Consistency of a likelihood estimator for stochastic damping Hamiltonian systems. Totally observed data
- Spectral Methods for Multiscale Stochastic Differential Equations
- Variance reduction result for a projected adaptive biasing force method
- Langevin dynamics with general kinetic energies
- Affine invariant interacting Langevin dynamics for Bayesian inference
- Long-time convergence of an adaptive biasing force method: variance reduction by Helmholtz projection
- Stochastic gradient descent and fast relaxation to thermodynamic equilibrium: a stochastic control approach
- Nonreversible sampling schemes on submanifolds
- Geometric Integration of Measure-Preserving Flows for Sampling
- An adaptive parareal algorithm: application to the simulation of molecular dynamics trajectories
- Random points on an algebraic manifold
- A uniformly accurate scheme for the numerical integration of penalized Langevin dynamics
- The geometric theory of phase transitions
- The adaptive biasing force algorithm with non-conservative forces and related topics
- An ergodic theorem for the weighted ensemble method
- Entropy and Free Energy in Structural Biology
- Constrained overdamped Langevin dynamics for symmetric multimarginal optimal transportation
- Ergodic SDEs on submanifolds and related numerical sampling schemes
- Optimizing Weighted Ensemble Sampling of Steady States
- Coarse-graining of overdamped Langevin dynamics via the Mori-Zwanzig formalism
- Stratification as a General Variance Reduction Method for Markov Chain Monte Carlo
- scientific article; zbMATH DE number 7307488 (Why is no real title available?)
- Local and global perspectives on diffusion maps in the analysis of molecular systems
- Variational representations and neural network estimation of Rényi divergences
- Self-healing umbrella sampling: convergence and efficiency
- A Perturbative Approach to Control Variates in Molecular Dynamics
- Geometric ergodicity of Langevin dynamics with Coulomb interactions
- A weak overdamped limit theorem for Langevin processes
- Constructing sampling schemes via coupling: Markov semigroups and optimal transport
- Geometric integrators and the Hamiltonian Monte Carlo method
- Generalizing Parallel Replica Dynamics: Trajectory Fragments, Asynchronous Computing, and PDMPs
- Metropolis integration schemes for self-adjoint diffusions
- Convergence of the Wang-Landau algorithm
- Improving dynamical properties of metropolized discretizations of overdamped Langevin dynamics
- Gaussian approximations for transition paths in Brownian dynamics
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