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Active learning strategies for atomic cluster expansion models

Y. Lysogorskiy, A. Bochkarev, M. Mrovec, R. Drautz

Physical Review Materials, 7, 043801, (2023)

DOI: 10.1103/physrevmaterials.7.043801

Download: BibTEX

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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{"type":"article", "name":"y.lysogorskiy20234", "author":"Y. Lysogorskiy and A. Bochkarev and M. Mrovec and R. Drautz", "title":"Active learning strategies for atomic cluster expansion models", "journal":"Physical Review Materials", "volume":"7", "OPTnumber":"4", "OPTmonth":"4", "year":"2023", "OPTpages":"043801", "OPTnote":"", "OPTkey":"", "DOI":"10.1103/physrevmaterials.7.043801"}
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