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Abstract Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to train force fields efficiently and automatically. Among them, Bayesian active learning utilizes principled uncertainty quantification to make data acquisition decisions. In this work, we present a general Bayesian active learning workflow, where the force field is constructed from a sparse Gaussian process regression model based on atomic cluster expansion descriptors. To circumvent the high computational cost of the sparse Gaussian process uncertainty calculation, we formulate a high-performance approximate mapping of the uncertainty and demonstrate a speedup of several orders of magnitude. We demonstrate the autonomous active learning workflow by training a Bayesian force field model for silicon carbide (SiC) polymorphs in only a few days of computer time and show that pressure-induced phase transformations are accurately captured. The resulting model exhibits close agreement with both ab initio calculations and experimental measurements, and outperforms existing empirical models on vibrational and thermal properties. The active learning workflow readily generalizes to a wide range of material systems and accelerates their computational understanding.
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Active Learning with Maximum Margin Sparse Gaussian Processes
We present a maximum-margin sparse Gaussian Process (MM-SGP) for active learning (AL) of classification models for multi-class problems. The proposed model makes novel extensions to a GP by integrating maximum-margin constraints into its learning process, aiming to further improve its predictive power while keeping its inherent capability for uncertainty quantification. The MM constraints ensure small "effective size" of the model, which allows MM-SGP to provide good predictive performance by using limited" active" data samples, a critical property for AL. Furthermore, as a Gaussian process model, MM-SGP will output both the predicted class distribution and the predictive variance, both of which are essential for defining a sampling function effective to improve the decision boundaries of a large number of classes simultaneously. Finally, the sparse nature of MM-SGP ensures that it can be efficiently trained by solving a low-rank convex dual problem. Experiment results on both synthetic and real-world datasets show the effectiveness and efficiency of the proposed AL model.
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- Award ID(s):
- 1814450
- PAR ID:
- 10253155
- Date Published:
- Journal Name:
- International Conference on Artificial Intelligence and Statistics
- Page Range / eLocation ID:
- 406-414
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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