Uncertainty estimation for molecular dynamics and sampling
- URL: http://arxiv.org/abs/2011.08828v2
- Date: Thu, 14 Jan 2021 18:57:03 GMT
- Title: Uncertainty estimation for molecular dynamics and sampling
- Authors: Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar A.
Engel, Federico Grasselli, Michele Ceriotti
- Abstract summary: Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations.
It is crucial to obtain an estimate of the error that derives from the finite number of reference structures included during the training of the model.
We present examples covering different types of structural and thermodynamic properties, and systems as diverse as water and liquid gallium.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: Machine learning models have emerged as a very effective strategy to sidestep
time-consuming electronic-structure calculations, enabling accurate simulations
of greater size, time scale and complexity. Given the interpolative nature of
these models, the reliability of predictions depends on the position in phase
space, and it is crucial to obtain an estimate of the error that derives from
the finite number of reference structures included during the training of the
model. When using a machine-learning potential to sample a finite-temperature
ensemble, the uncertainty on individual configurations translates into an error
on thermodynamic averages, and provides an indication for the loss of accuracy
when the simulation enters a previously unexplored region. Here we discuss how
uncertainty quantification can be used, together with a baseline energy model,
or a more robust although less accurate interatomic potential, to obtain more
resilient simulations and to support active-learning strategies. Furthermore,
we introduce an on-the-fly reweighing scheme that makes it possible to estimate
the uncertainty in the thermodynamic averages extracted from long trajectories.
We present examples covering different types of structural and thermodynamic
properties, and systems as diverse as water and liquid gallium.
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