Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Uncertainty-aware molecular dynamics from Bayesian active learning:
  Phase Transformations and Thermal Transport in SiC   Machine learning interatomic force fields are promising for combining high
computational efficiency and accuracy in modeling quantum interactions and
simulating atomic level processes. 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 an efficient 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. As an application, we train a model for silicon carbide (SiC), a
wide-gap semiconductor with complex polymorphic structure and diverse
technological applications in power electronics, nuclear physics and astronomy.
We show that the high pressure phase transformation is accurately captured by
the autonomous active learning workflow. The trained force field shows
excellent agreement with both ab initio calculations and experimental
measurements, and outperforms existing empirical models on vibrational and
thermal properties. The active learning workflow is readily generalized to a
wide range of systems, accelerates computational understanding and design.

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The categories of this paper are: stat
17
The categories of this paper are: q-fin
35
The categories of this paper are: mtrl-th
14
The categories of this paper are: math-ph
19
The categories of this paper are: eess
6
The categories of this paper are: astro-ph
32
The categories of this paper are: atom-ph
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The categories of this paper are: funct-an
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The categories of this paper are: acc-phys
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The categories of this paper are: patt-sol
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The categories of this paper are: chem-ph
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The categories of this paper are: alg-geom
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The categories of this paper are: cmp-lg
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The categories of this paper are: dg-ga
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The categories of this paper are: plasm-ph
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The categories of this paper are: adap-org