activity
19992025
most citedRobust and efficient configurational molecular sampling via Langevin Dynamics

250 citations · 963 across the 41 of their papers we have counts for

collaborators

43 papers

math.NA2025

Cluster formation for weakly interacting kinetic Langevin dynamics

Benedict Leimkuhler, René Lohmann, Grigorios A. Pavliotis +1

In this paper, we study the formation of clusters for stochastic interacting particle systems (IPS) that interact through short-range attractive potentials in a periodic domain. We…

cs.LG2025

How deep is your network? Deep vs. shallow learning of transfer operators

Mohammad Tabish, Benedict Leimkuhler, Stefan Klus

We propose a randomized neural network approach called RaNNDy for learning transfer operators and their spectral decompositions from data. The weights of the hidden layers of the n…

stat.ML2024

Sampling from Bayesian Neural Network Posteriors with Symmetric Minibatch Splitting Langevin Dynamics

Daniel Paulin, Peter A. Whalley, Neil K. Chada +1

We propose a scalable kinetic Langevin dynamics algorithm for sampling parameter spaces of big data and AI applications. Our scheme combines a symmetric forward/backward sweep over…

stat.CO2023

Unbiased Kinetic Langevin Monte Carlo with Inexact Gradients

Neil K. Chada, Benedict Leimkuhler, Daniel Paulin +1

We present an unbiased method for Bayesian posterior means based on kinetic Langevin dynamics that combines advanced splitting methods with enhanced gradient approximations. Our ap…

math.NA2023★ 1 cited

Numerical Methods with Coordinate Transforms for Efficient Brownian Dynamics Simulations

Dominic Phillips, Charles Matthews, Benedict Leimkuhler

Many stochastic processes in the physical and biological sciences can be modelled as Brownian dynamics with multiplicative noise. However, numerical integrators for these processes…

math.NA2023

Contraction Rate Estimates of Stochastic Gradient Kinetic Langevin Integrators

Benedict Leimkuhler, Daniel Paulin, Peter A. Whalley

In previous work, we introduced a method for determining convergence rates for integration methods for the kinetic Langevin equation for -Lipschitz -log-concave densi…