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B. Leimkuhler · SciRah

Researcher profile · Semantic Scholar

B. Leimkuhler

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B. Leimkuhler — researcher profile on SciRah

h-index: 41
Works: 181
Citations: 6,887

Most-cited papers

Molecular Dynamics: With Deterministic and Stochastic Numerical Methods
B. Leimkuhler, Charles Matthews
2015322 citations
Semantic Scholar
Rational Construction of Stochastic Numerical Methods for Molecular Sampling
B. Leimkuhler, Charles Matthews
2012312 citations Open access
Semantic Scholar
Mathematisches Forschungsinstitut Oberwolfach Report No . 14 / 2006 Geometric Numerical Integration
B. Leimkuhler
2006289 citations
Semantic Scholar
Robust and efficient configurational molecular sampling via Langevin dynamics.
B. Leimkuhler, Charles Matthews
2013Journal of Chemical Physics218 citations Open access
Semantic Scholar
The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics
B. Leimkuhler, Charles Matthews, G. Stoltz
2013188 citations Open access
Semantic Scholar
A Stochastic Algorithm for the Isobaric-Isothermal Ensemble with Ewald Summations for all Long Range Forces
Michele Di Pierro, R. Elber, B. Leimkuhler
2015Journal of Chemical Theory and Computation168 citations Open access
Semantic Scholar
A Gentle Stochastic Thermostat for Molecular Dynamics
B. Leimkuhler, Emad Noorizadeh, F. Theil
2009166 citations Open access
Semantic Scholar
Comparing the Efficiencies of Stochastic Isothermal Molecular Dynamics Methods
B. Leimkuhler, Emad Noorizadeh, O. Penrose
201198 citations Open access
Semantic Scholar
Adaptive stochastic methods for sampling driven molecular systems.
Andrew Jones, B. Leimkuhler
2011Journal of Chemical Physics96 citations Open access
Semantic Scholar
Efficient molecular dynamics using geodesic integration and solvent–solute splitting
B. Leimkuhler, Charles Matthews
2016Proceedings of the Royal Society A91 citations Open access
Semantic Scholar
Stochastic, resonance-free multiple time-step algorithm for molecular dynamics with very large time steps
B. Leimkuhler, Daniel T. Margul, M. Tuckerman
201373 citations Open access
Semantic Scholar
Simulating Hamiltonian Dynamics: Hamiltonian PDEs
B. Leimkuhler, S. Reich
200570 citations
Semantic Scholar
Ensemble preconditioning for Markov chain Monte Carlo simulation
B. Leimkuhler, Charles Matthews, J. Weare
2016Statistics and computing66 citations Open access
Semantic Scholar
Molecular dynamics and the accuracy of numerically computed averages
S. Bond, B. Leimkuhler
2007Acta Numerica64 citations
Semantic Scholar
Optimal control for mathematical models of cancer therapies : an application of geometric methods
B. Leimkuhler, Charles Matthews
201559 citations
Semantic Scholar
Adaptive Thermostats for Noisy Gradient Systems
B. Leimkuhler, Xiaocheng Shang
2015SIAM Journal on Scientific Computing57 citations Open access
Semantic Scholar
Covariance-Controlled Adaptive Langevin Thermostat for Large-Scale Bayesian Sampling
Xiaocheng Shang, Zhanxing Zhu, B. Leimkuhler, A. Storkey
2015Neural Information Processing Systems53 citations
Semantic Scholar
Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems
Josh Fass, David A. Sivak, G. Crooks, K. Beauchamp +2 more
2018bioRxiv50 citations Open access
Semantic Scholar
The Adaptive Buffered Force QM/MM method in the CP2K and AMBER software packages
L. Mones, Andrew Jones, A. Götz, Teodoro Laino +4 more
2014Journal of Computational Chemistry50 citations Open access
Semantic Scholar
Langevin Dynamics with Variable Coefficients and Nonconservative Forces: From Stationary States to Numerical Methods
Matthias Sachs, B. Leimkuhler, V. Danos
2017Entropy49 citations Open access
Semantic Scholar
On the numerical treatment of dissipative particle dynamics and related systems
B. Leimkuhler, Xiaocheng Shang
2014Journal of Computational Physics49 citations Open access
Semantic Scholar
New Algorithms for Macromolecular Simulation
B. Leimkuhler, C. Chipot, R. Elber, A. Laaksonen +4 more
200648 citations
Semantic Scholar
Nonlinear propagating localized modes in a 2D hexagonal crystal lattice
J. Bajārs, J. C. Eilbeck, B. Leimkuhler
201444 citations Open access
Semantic Scholar
On the long-time integration of stochastic gradient systems
B. Leimkuhler, Charles Matthews, M. V. Tretyakov
2014Proceedings of the Royal Society A36 citations Open access
Semantic Scholar
Contraction and Convergence Rates for Discretized Kinetic Langevin Dynamics
B. Leimkuhler, D. Paulin, P. Whalley
2023SIAM Journal on Numerical Analysis31 citations Open access
Semantic Scholar
Hypocoercivity properties of adaptive Langevin dynamics
B. Leimkuhler, Matthias Sachs, G. Stoltz
2019SIAM Journal on Applied Mathematics29 citations Open access
Semantic Scholar
Stabilized Integration of Hamiltonian Systems with Hard-Sphere Inequality Constraints
S. Bond, B. Leimkuhler
2007SIAM Journal on Scientific Computing26 citations
Semantic Scholar
Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics
B. Leimkuhler, Xiaocheng Shang
2016Journal of Computational Physics25 citations Open access
Semantic Scholar
Neural Information Processing Systems (NIPS)
Xiaocheng Shang, Zhanxing Zhu, B. Leimkuhler, A. Storkey
201525 citations
Semantic Scholar
Simplest random walk for approximating Robin boundary value problems and ergodic limits of reflected diffusions
B. Leimkuhler, Akash Sharma, M. V. Tretyakov
2020The Annals of Applied Probability24 citations Open access
Semantic Scholar
Partitioned integrators for thermodynamic parameterization of neural networks
B. Leimkuhler, Charles Matthews, Tiffany J. Vlaar
2019Foundations of Data Science22 citations Open access
Semantic Scholar
A METROPOLIS ADJUSTED NOSÉ-HOOVER THERMOSTAT
B. Leimkuhler, S. Reich
200922 citations Open access
Semantic Scholar
Ergodic Properties of Quasi-Markovian Generalized Langevin Equations with Configuration Dependent Noise and Non-conservative Force
B. Leimkuhler, Matthias Sachs
2017Stochastic Dynamics Out of Equilibrium19 citations
Semantic Scholar
Numerical Methods for Stochastic Molecular Dynamics
B. Leimkuhler, Charles Matthews
201519 citations
Semantic Scholar
Extended Hamiltonian approach to continuous tempering.
Gianpaolo Gobbo, B. Leimkuhler
2015Physical review. E, Statistical, nonlinear, and soft matter physics19 citations Open access
Semantic Scholar
Generalized Bulgac-Kusnezov methods for sampling of the Gibbs-Boltzmann measure.
B. Leimkuhler
2010Physical review. E, Statistical, nonlinear, and soft matter physics19 citations Open access
Semantic Scholar
Sampling from Bayesian Neural Network Posteriors with Symmetric Minibatch Splitting Langevin Dynamics
Daniel Paulin, P. Whalley, N. K. Chada, B. Leimkuhler
2024International Conference on Artificial Intelligence and Statistics18 citations
Semantic Scholar
Assessing numerical methods for molecular and particle simulation.
Xiaocheng Shang, M. Kröger, B. Leimkuhler
2017Soft Matter18 citations Open access
Semantic Scholar
Unbiased Kinetic Langevin Monte Carlo with Inexact Gradients
N. K. Chada, B. Leimkuhler, Daniel Paulin, P. Whalley
2023arXiv.org17 citations
Semantic Scholar
The simulated tempering method in the infinite switch limit with adaptive weight learning
Anton Martinsson, Jian-Feng Lu, B. Leimkuhler, E. Vanden-Eijnden
2018Journal of Statistical Mechanics: Theory and Experiment17 citations Open access
Semantic Scholar
Numerical simulations of nonlinear modes in mica: past, present and future
J. Bajars, J. Eilbeck, B. Leimkuhler
201417 citations Open access
Semantic Scholar
Efficient Numerical Algorithms for the Generalized Langevin Equation
B. Leimkuhler, Matthias Sachs
2020SIAM Journal on Scientific Computing15 citations Open access
Semantic Scholar
Geometric integrators for multiple time-scale simulation
Zhi-Dong Jia, B. Leimkuhler
200614 citations
Semantic Scholar
Contraction Rate Estimates of Stochastic Gradient Kinetic Langevin Integrators
B. Leimkuhler, D. Paulin, P. Whalley
2023ESAIM: Mathematical Modelling and Numerical Analysis13 citations Open access
Semantic Scholar
Weakly coupled heat bath models for Gibbs-like invariant states in nonlinear wave equations
J. Bajārs, J. Frank, B. Leimkuhler
201313 citations Open access
Semantic Scholar
Better Training using Weight-Constrained Stochastic Dynamics
B. Leimkuhler, Tiffany J. Vlaar, Timothée Pouchon, A. Storkey
2021International Conference on Machine Learning12 citations
Semantic Scholar
Approach to Thermal Equilibrium in Biomolecular Simulation
Eric Barth, B. Leimkuhler, C. Sweet
200612 citations
Semantic Scholar
Two-dimensional mobile breather scattering in a hexagonal crystal lattice.
Jānis Bajārs, J. Eilbeck, B. Leimkuhler
2021Physical Review E11 citations Open access
Semantic Scholar
Constraint-Based Regularization of Neural Networks
B. Leimkuhler, Timothée Pouchon, Tiffany J. Vlaar, A. Storkey
2020arXiv.org10 citations
Semantic Scholar
New Algorithms for Macromolecular Simulation (Lecture Notes in Computational Science and Engineering)
B. Leimkuhler, C. Chipot, R. Elber, A. Laaksonen +4 more
200610 citations
Semantic Scholar

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