activity
20192026
most citedLocal and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems

30 citations · 30 across the 6 of their papers we have counts for

collaborators

8 papers

stat.ML2026

Low-Rank Friction for Memory-Efficient Transformer Pretraining

Rajit Rajpal, Benedict Leimkuhler

iKFAD is a recently proposed optimiser that replaces adaptive learning rates with adaptive friction in the momentum dynamics, yet performs as well as Adam. Its limitation is that t…

math.NA2026

Accelerated sampling using SamAdams variable timesteps and position-adaptive Langevin dynamics

Benedict Leimkuhler, Peter A. Whalley

We introduce an accelerated Langevin-based sampling method that is based on two complementary devices: \emph{SamAdams} adaptive timestepping, which automatically shrinks the effect…

cs.LG2026

Adaptive Momentum and Nonlinear Damping for Neural Network Training

Aikaterini Karoni, Rajit Rajpal, Benedict Leimkuhler +1

Momentum Stochastic Gradient Descent (mSGD) relies on a fixed momentum coefficient shared across all parameters, failing to account for the heterogeneous structure of modern loss l…

cs.LG2025

Adaptive Stepsizing for Stochastic Gradient Langevin Dynamics in Bayesian Neural Networks

Rajit Rajpal, Benedict Leimkuhler, Yuanhao Jiang

Bayesian neural networks (BNNs) require scalable sampling algorithms to approximate posterior distributions over parameters. Existing stochastic gradient Markov Chain Monte Carlo (…

stat.CO2025

A Langevin sampling algorithm inspired by the Adam optimizer

Benedict Leimkuhler, René Lohmann, Peter Whalley

We present a framework for adaptive-stepsize MCMC sampling based on time-rescaled Langevin dynamics, in which the stepsize variation is dynamically driven by an additional degree o…

math.NA2025

Efficient Langevin sampling with position-dependent diffusion

Eugen Bronasco, Benedict Leimkuhler, Dominic Phillips +1

We introduce a numerical method for Brownian dynamics with position dependent diffusion tensor which is second order accurate for sampling the invariant measure while requiring onl…

math.NA2024

Adaptive stepsize algorithms for Langevin dynamics

Alix Leroy, Benedict Leimkuhler, Jonas Latz +1

We discuss the design of an invariant measure-preserving transformed dynamics for the numerical treatment of Langevin dynamics based on rescaling of time, with the goal of sampling…

physics.data-an2019★ 30 cited

Local and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems

Zofia Trstanova, Ben Leimkuhler, Tony Lelièvre

Diffusion maps approximate the generator of Langevin dynamics from simulation data. They afford a means of identifying the slowly-evolving principal modes of high-dimensional molec…