Active learning strategies for atomic cluster expansion models

Y Lysogorskiy and A Bochkarev and M Mrovec and R Drautz, PHYSICAL REVIEW MATERIALS, 7, 043801 (2023).

DOI: 10.1103/PhysRevMaterials.7.043801

The atomic cluster expansion (ACE) was proposed recently as a new class of data-driven interatomic potentials with a formally complete basis set. Since the development of any interatomic potential requires a careful selection of training data and thorough validation, an automation of the construction of the training dataset as well as an indication of a model's uncertainty are highly desirable. In this work, we compare the performance of two approaches for uncertainty indication of ACE models based on the D-optimality criterion and ensemble learning. While both approaches show comparable predictions, the extrapolation grade based on the D-optimality (MaxVol algorithm) is more computationally efficient. In addition, the extrapolation grade indicator enables an active exploration of new structures, opening the way to the automated discovery of rare-event configurations. We demonstrate that active learning is also applicable to explore local atomic environments from large-scale molecular-dynamics simulations.

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