147 citations · 313 across the 12 of their papers we have counts for
12 papers
Phase discovery with active learning: Application to structural phase transitions in equiatomic NiTi
Jonathan Vandermause, Anders Johansson, Yucong Miao +2
Nickel titanium (NiTi) is a protypical shape-memory alloy used in a range of biomedical and engineering devices, but direct molecular dynamics simulations of the martensitic B19' -…
Unraveling the Catalytic Effect of Hydrogen Adsorption on Pt Nanoparticle Shape-Change
Cameron J. Owen, Nicholas Marcella, Yu Xie +4
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformati…
Uncertainty Driven Active Learning of Coarse Grained Free Energy Models
Blake R. Duschatko, Jonathan Vandermause, Nicola Molinari +1
Coarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically grounded bottom-up models are ap…
Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning
Anders Johansson, Yu Xie, Cameron J. Owen +4
Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of atoms has been achieved for the heterogeneous catalytic system of H/Pt(111) using the…
Uncertainty-aware molecular dynamics from Bayesian active learning for Phase Transformations and Thermal Transport in SiC
Yu Xie, Jonathan Vandermause, Senja Ramakers +3
Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics.…
Active learning of reactive Bayesian force fields: Application to heterogeneous hydrogen-platinum catalysis dynamics
Jonathan Vandermause, Yu Xie, Jin Soo Lim +2
Accurate modeling of chemically reactive systems has traditionally relied on either expensive ab initio approaches or flexible bond-order force fields such as ReaxFF that require c…