Jonathan Vandermause

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

Cheol Woo Park, Mordechai Kornbluth, Jonathan Vandermause et al. · npj Computational Materials · 2021 · 139 citations · Full text

Li Diffusion Coefficient, Engineering, Machine Learning +18

Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt

Jonathan Vandermause, Yu Xie, Jin Soo Lim et al. · Nature Communications · 2022 · 129 citations · Full text

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

Jin Soo Lim, Jonathan Vandermause, M. A. Van Spronsen et al. · Journal of the American Chemical Society · 2020 · 73 citations · Full text

Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC

Yu Xie, Jonathan Vandermause, Senja Ramakers et al. · npj Computational Materials · 2023 · 64 citations · Full text

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

Lixin Sun, Jonathan Vandermause, Simon Batzner et al. · Journal of Chemical Theory and Computation · 2022 · 50 citations · Full text

Geometric Learning, Engineering, Machine Learning +27