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cond-mat.mtrl-sci2025
Bayesian Selection for Efficient MLIP Dataset Selection
Thomas Rocke, James Kermode
The problem of constructing a dataset for MLIP development which gives the maximum quality in the minimum amount of compute time is complex, and can be approached in a number of wa…
cond-mat.mtrl-sci2025
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…