From the 1 of 13 linked papers with an AI index.
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Distillation of atomistic foundation models across architectures and chemical domains
John L. A. Gardner, Daniel F. Thomas du Toit, Chiheb Ben Mahmoud +8
Machine-learned interatomic potentials have transformed computational research in the physical sciences. Recent atomistic `foundation' models have changed the field yet again: trai…
An automated framework for exploring and learning potential-energy surfaces
Yuanbin Liu, Joe D. Morrow, Christina Ertural +6
Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing mach…
Hyperparameter Optimization for Atomic Cluster Expansion Potentials
Daniel F. Thomas du Toit, Yuxing Zhou, Volker L. Deringer
Machine-learning-based interatomic potentials enable accurate materials simulations on extended time- and lengthscales. ML potentials based on the Atomic Cluster Expansion (ACE) fr…