Jonathan Vandermause

Accelerating atomistic modelling with active learning

Jonathan Vandermause, Steven Torrisi, Simon Batzner, 2019 .

Active Learning of Coarse Grained Force Fields with Gaussian Process Regression

Jonathan Vandermause, Boris Kozinsky, Nicola Molinari, 2020 .

Multitask machine learning of collective variables for enhanced sampling of rare events pdf

Wei Chen, Jonathan Vandermause, Simon Batzner, 2020, Journal of chemical theory and computation.

Multitask machine learning of collective variables for enhanced sampling of reactive molecular dynamics

Jonathan Vandermause, Simon Batzner, Boris Kozinsky, 2020 .

Fast Bayesian Force Fields from Active Learning: Study of Inter-Dimensional Transformation of Stanene pdf

Jonathan Vandermause, Boris Kozinsky, Yu Xie, 2020, ArXiv.

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

Jonathan Vandermause, Simon Batzner, Alexie M. Kolpak, 2020, npj Computational Materials.

Automated training of machine learned potentials with Bayesian active learning

Jonathan Vandermause, Simon Batzner, Alexie M. Kolpak, 2020 .

Accurate and scalable multi-element graph neural network force field and molecular dynamics with direct force architecture

Mordechai Kornbluth, Jonathan Vandermause, Boris Kozinsky, 2020, 2007.14444.

On-the-Fly Bayesian Active Learning of Interpretable Force-Fields for Atomistic Rare Events

Jonathan Vandermause, Simon Batzner, Alexie M. Kolpak, 2019 .