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Title: Detecting Extrapolation with Local Ensembles

Paper content:
We present local ensembles, a method for detecting extrapolation at test time in a pre-trained model.
We focus on underdetermination as a key component of extrapolation: we aim to detect when many possible predictions are consistent with the training data and model class.
Our method uses local second-order information to approximate the variance of predictions across an ensemble of models from the same class.
We compute this approximation by estimating the norm of the component of a test point's gradient that aligns with the low-curvature directions of the Hessian, and provide a tractable method for estimating this quantity.
Experimentally, we show that our method is capable of detecting when a pre-trained model is extrapolating on test data, with applications to out-of-distribution detection, detecting spurious correlates, and active learning.
As machine learning is deployed in increasingly vital areas, there is increasing demand for metrics that draw attention to potentially unreliable predictions.
One important source of unreliability is extrapolation.
Extrapolation can be formalized in a number of ways: it can refer to making predictions on inputs outside the support of the training data, making predictions with high Bayesian or Frequentist uncertainty, or making predictions that depend strongly on arbitrary choices outside of the learning problem specification (e.g., a random seed).
In this paper, we develop a method for detecting this last form of extrapolation.
Specifically, we say that a trained model is extrapolating on a test input if the prediction at this input is underdetermined -meaning that many different predictions are all equally consistent with the constraints posed by the training data and the learning problem specification (i.e., the model architecture and the loss function).
Underdetermination is just one form of extrapolation, but it is particularly relevant in the context of overparameterized model classes (e.g. deep neural networks).
Recently, simple (but computationally expensive) ensembling methods (Lakshminarayanan et al., 2017) , which train many models on the same data from different random seeds, have proven highly effective at uncertainty quantification tasks (Ovadia et al., 2019) .
This suggests that underdetermination is a key threat to reliability in deep learning, and motivates flexible methods that can detect underdetermined predictions cheaply.
With this motivation, we present local ensembles, a post-hoc method for measuring the extent to which a pre-trained model's prediction is underdetermined for a particular test input.
Given a trained model, our method returns an extrapolation score that measures the variability of test predictions across a local ensemble, i.e. a set of local perturbations of the trained model parameters that fit the training data equally well.
Local ensembles are a computationally cheap, post-hoc alternative to fully trained ensembles, and do not require special training procedures of approximate ensembling methods that measure related, but distinct, notions of uncertainty (Gal & Ghahramani, 2015; Blundell et al., 2015) .
Local ensembles also address a gap in approximate methods for estimating prediction uncertainty.
Specifically, whereas exact Bayesian or Frequentist uncertainty includes underdetermination as one component, approximate methods such as Laplace approximations (MacKay, 1992) or influence function-based methods (Schulam & Saria, 2019) break down when underdetermination is present.
In contrast, our method leverages the pathology that makes these methods struggle (an ill-conditioned Hessian).
Our contributions in this paper are as follows:
• We present local ensembles, a test-time method for detecting underdetermination-based extrapolation in overparameterized models.
• We demonstrate theoretically that our method approximates the variance of a trained ensemble with local second-order information.
• We give a practical method for tractably approximating this quantity, which is simpler and cheaper than alternative second-order reliability methods.
• Through experiments aimed at testing underdetermination, we show our method approximates the behavior of trained ensembles, and can detect extrapolation in a range of scenarios.
We present local ensembles, a post-hoc method for detecting extrapolation due to underdetermination in a trained model.
Our method uses local second-order information to approximate the variance of an ensemble.
We give a tractable implementation using the Lanczos iteration to estimate the largest eigenvectors of the Hessian, and demonstrate its practical flexibility and utility.
Although this method is not a full replacement for ensemble methods, which can characterize more complexity (e.g. multiple modes), we believe it fills an important role in isolating one component of prediction unreliability.
In future work, we hope to scale these methods to larger models and to further explore the properties of different stopping points m.
We also hope to explore applications in fairness and interpretability, where understanding model and training bias is of paramount importance.
Bernhard Schölkopf, John C Platt, John Shawe-Taylor, Alex J Smola, and Robert C Williamson.
Estimating the support of a high-dimensional distribution.
Neural computation, 13 (7)

assistant: text: We present local ensembles, a method for detecting extrapolation in trained models, which approximates the variance of an ensemble using local-second order information.