74 citations · 227 across the 23 of their papers we have counts for
3 papers · 1 filter
Agnostic calculation of atomic free energies with the descriptor density of states
Thomas D Swinburne, Clovis Lapointe, Mihai-Cosmin Marinica
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages de…
Uncertainty Quantification for Misspecified Machine Learned Interatomic Potentials
Danny Perez, Aparna P. A. Subramanyam, Ivan Maliyov +1
The use of high-dimensional regression techniques from machine learning has significantly improved the quantitative accuracy of interatomic potentials. Atomic simulations can now p…
Efficient and Accurate Spatial Mixing of Machine Learned Interatomic Potentials for Materials Science
Fraser Birks, Matthew Nutter, Thomas D Swinburne +1
Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simu…