Approximation Methods for the Consistent Initialization of Differential-Algebraic Equations - Benedict J. Leimkuhler (1988)

Waveform relaxation for linear RC-circuits. - Ben Leimkuhler; Ulla Miekkala; Olavi Nevanlinna (IMPACT Comput. Sci. Eng., 1991)

Estimating Waveform Relaxation Convergence. - Ben Leimkuhler (SIAM J. Sci. Comput., 1993)

Algorithms for Constrained Molecular Dynamics. - Eric Barth; Krzysztof Kuczera; Benedict J. Leimkuhler; Robert D. Skeel (J. Comput. Chem., 1995)

The Adaptive Verlet Method. - Weizhang Huang; Benedict J. Leimkuhler (SIAM J. Sci. Comput., 1997)

Time-transformations for reversible variable stepsize integration. - Stephen D. Bond; Benedict J. Leimkuhler (Numer. Algorithms, 1998)

Comparison of Geometric Integrators for Rigid Body Simulation. - Benedict J. Leimkuhler (Computational Molecular Dynamics, 1999)

A Time-Reversible Variable-Stepsize Integrator for Constrained Dynamics. - Eric Barth; Benedict J. Leimkuhler; Sebastian Reich (SIAM J. Sci. Comput., 1999)

A Time-Reversible, Regularized, Switching Integrator for the N-Body Problem. - Anne Kværnø; Ben Leimkuhler (SIAM J. Sci. Comput., 2000)

An Improved Dynamical Formulation for Constant Temperature and Pressure Dynamics, with Application to Particle Fluid Models. - Benedict J. Leimkuhler (International Conference on Computational Science (2), 2001)

A parallel multiple time-scale reversible integrator for dynamics simulation. - Zhidong Jia; Benedict J. Leimkuhler (Future Gener. Comput. Syst., 2003)

A Projective Thermostatting Dynamics Technique. - Zhidong Jia; Benedict J. Leimkuhler (Multiscale Model. Simul., 2005)

A Hamiltonian Formulation for Recursive Multiple Thermostats in a Common Timescale. - Benedict J. Leimkuhler; Christopher R. Sweet (SIAM J. Appl. Dyn. Syst., 2005)

Stabilized Integration of Hamiltonian Systems with Hard-Sphere Inequality Constraints. - Stephen D. Bond; Benedict J. Leimkuhler (SIAM J. Sci. Comput., 2007)

Simplified Modelling of a Thermal Bath, with Application to a Fluid Vortex System. - Svetlana Dubinkina; Jason Frank; Ben Leimkuhler (Multiscale Model. Simul., 2010)

Dimensional Reductions for the Computation of Time-Dependent Quantum Expectations. - Giacomo Mazzi; Benedict J. Leimkuhler (SIAM J. Sci. Comput., 2011)

Covariance-Controlled Adaptive Langevin Thermostat for Large-Scale Bayesian Sampling. - Xiaocheng Shang; Zhanxing Zhu; Benedict J. Leimkuhler; Amos J. Storkey (NIPS, 2015)

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. - Letif Mones; Andrew Jones; Andreas W. Götz; Teodoro Laino; Ross C. Walker; Ben Leimkuhler; Gábor Csányi; Noam Bernstein (J. Comput. Chem., 2015)

On the numerical treatment of dissipative particle dynamics and related systems. - Benedict J. Leimkuhler; Xiaocheng Shang (J. Comput. Phys., 2015)

Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics. - Benedict J. Leimkuhler; Xiaocheng Shang (J. Comput. Phys., 2016)

Adaptive Thermostats for Noisy Gradient Systems. - Benedict J. Leimkuhler; Xiaocheng Shang (SIAM J. Sci. Comput., 2016)

Langevin Dynamics with Variable Coefficients and Nonconservative Forces: From Stationary States to Numerical Methods. - Matthias Sachs; Benedict J. Leimkuhler; Vincent Danos (Entropy, 2017)

Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems. - Josh Fass; David A. Sivak; Gavin E. Crooks; Kyle Beauchamp; Benedict J. Leimkuhler; John D. Chodera (Entropy, 2018)

Ensemble preconditioning for Markov chain Monte Carlo simulation. - Benedict J. Leimkuhler; Charles Matthews; Jonathan Weare (Stat. Comput., 2018)

TATi-Thermodynamic Analytics ToolkIt: TensorFlow-based software for posterior sampling in machine learning applications. - Frederik Heber; Zofia Trstanova; Benedict J. Leimkuhler (CoRR, 2019)

Transferability of Operational Status Classification Models Among Different Wind Turbine Types. - Zofia Trstanova; Anton Martinsson; Charles Matthews; Sergio Jimenez; Benedict J. Leimkuhler; T. Van Delft; Michael Wilkinson (CoRR, 2019)

Partitioned integrators for thermodynamic parameterization of neural networks. - Benedict J. Leimkuhler; Charles Matthews; Tiffany Vlaar (CoRR, 2019)

MIST: A simple and efficient molecular dynamics abstraction library for integrator development. - Iain Bethune; Ralf Banisch; Elena Breitmoser; Antonia B. K. Collis; Gordon Gibb; Gianpaolo Gobbo; Charles Matthews; Graeme J. Ackland; Benedict J. Leimkuhler (Comput. Phys. Commun., 2019)

Constraint-Based Regularization of Neural Networks. - Benedict J. Leimkuhler; Timothée Pouchon; Tiffany Vlaar; Amos J. Storkey (CoRR, 2020)

Simplest random walk for approximating Robin boundary value problems and ergodic limits of reflected diffusions. - Benedict J. Leimkuhler; Akash Sharma; Michael V. Tretyakov (CoRR, 2020)

Hypocoercivity Properties of Adaptive Langevin Dynamics. - Benedict J. Leimkuhler; Matthias Sachs; Gabriel Stoltz (SIAM J. Appl. Math., 2020)

Better Training using Weight-Constrained Stochastic Dynamics. - Benedict J. Leimkuhler; Tiffany J. Vlaar; Timothée Pouchon; Amos J. Storkey (ICML, 2021)

Multirate Training of Neural Networks. - Tiffany J. Vlaar; Benedict J. Leimkuhler (ICML, 2022)

Efficient Numerical Algorithms for the Generalized Langevin Equation. - Benedict J. Leimkuhler; Matthias Sachs (SIAM J. Sci. Comput., 2022)

Contraction Rate Estimates of Stochastic Gradient Kinetic Langevin Integrators. - Benedict J. Leimkuhler; Daniel Paulin; Peter A. Whalley (CoRR, 2023)

Numerical Methods with Coordinate Transforms for Efficient Brownian Dynamics Simulations. - Dominic Phillips; Charles Matthews; Benedict J. Leimkuhler (CoRR, 2023)

Unbiased Kinetic Langevin Monte Carlo with Inexact Gradients. - Neil K. Chada; Benedict J. Leimkuhler; Daniel Paulin; Peter A. Whalley (CoRR, 2023)

Numerical integrators for confined Langevin dynamics. - Ben Leimkuhler; Akash Sharma; Michael V. Tretyakov (CoRR, 2024)

Contraction and Convergence Rates for Discretized Kinetic Langevin Dynamics. - Benedict J. Leimkuhler; Daniel Paulin; Peter A. Whalley (SIAM J. Numer. Anal., 2024)

Adaptive Stepsize Algorithms for Langevin Dynamics. - Alix Leroy; Benedict J. Leimkuhler; Jonas Latz; Desmond J. Higham (SIAM J. Sci. Comput., 2024)

Randomized time Riemannian Manifold Hamiltonian Monte Carlo. - Peter A. Whalley; Daniel Paulin; Benedict J. Leimkuhler (Stat. Comput., 2024)

Sampling from Bayesian Neural Network Posteriors with Symmetric Minibatch Splitting Langevin Dynamics. - Daniel Paulin; Peter A. Whalley; Neil K. Chada; Benedict J. Leimkuhler (AISTATS, 2025)

Efficient Langevin sampling with position-dependent diffusion. - Eugen Bronasco; Benedict J. Leimkuhler; Dominic Phillips; Gilles Vilmart (CoRR, 2025)

A Langevin sampling algorithm inspired by the Adam optimizer. - Benedict J. Leimkuhler; René Lohmann; Peter A. Whalley (CoRR, 2025)