ACTIVE LEARNING MACHINE LEARNING INTERATOMIC POTENTIAL (MLIP) TRAINING METHODS
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United States of America
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Apr 10, 2025
app pub date -
Oct 6, 2023
filing date -
Oct 6, 2023
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Abstract
An active learning machine learning interatomic potential (MLIP) training method. The method includes receiving one or more datasets associated with a material. The method further includes actively learning a dynamic trajectory in response to the one or more datasets associated with the material. The dynamic trajectory samples a first set of structures and progresses to a second set of structures to create an actively learned MLIP to predict one or more atomic values of the material. The MLIP training method may include biasing the sampling with, for instance, temperature and/or potential biasing.
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