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Title: NADS: Neural Architecture Distribution Search for Uncertainty Awareness

Paper content:
Machine learning systems often encounter Out-of-Distribution (OoD) errors when dealing with testing data coming from a different distribution from the one used for training.
With their growing use in critical applications, it becomes important to develop systems that are able to accurately quantify its predictive uncertainty and screen out these anomalous inputs.
However, unlike standard learning tasks, there is currently no well established guiding principle for designing architectures that can accurately quantify uncertainty.
Moreover, commonly used OoD detection approaches are prone to errors and even sometimes assign higher likelihoods to OoD samples.
To address these problems, we first seek to identify guiding principles for designing uncertainty-aware architectures, by proposing Neural Architecture Distribution Search (NADS).
Unlike standard neural architecture search methods which seek for a single best performing architecture, NADS searches for a distribution of architectures that perform well on a given task, allowing us to identify building blocks common among all uncertainty aware architectures.
With this formulation, we are able to optimize a stochastic outlier detection objective and construct an ensemble of models to perform OoD detection.
We perform multiple OoD detection experiments and observe that our NADS performs favorably compared to state-of-the-art OoD detection methods.
Detecting anomalous data is crucial for safely applying machine learning in autonomous systems for critical applications and for AI safety (Amodei et al., 2016) .
Such anomalous data can come in settings such as in autonomous driving NHTSA, 2017) , disease monitoring (Hendrycks & Gimpel, 2016) , and fault detection (Hendrycks et al., 2019b) .
In these situations, it is important for these systems to reliably detect abnormal inputs so that their occurrence can be overseen by a human, or the system can proceed using a more conservative policy.
The widespread use of deep learning models within these autonomous systems have aggravated this issue.
Despite having high performance in many predictive tasks, deep networks tend to give high confidence predictions on Out-of-Distribution (OoD) data (Goodfellow et al., 2015; Nguyen et al., 2015) .
Moreover, commonly used OoD detection approaches are prone to errors and even assign higher likelihoods to samples from other datasets (Lee et al., 2018; Hendrycks & Gimpel, 2016) .
Unlike common machine learning tasks such as image classification, segmentation, and speech recognition, there are currently no well established guidelines for designing architectures that can accurately screen out OoD data and quantify its uncertainty.
Such a gap in our knowledge makes Neural Architecture Search (NAS) a promising option to explore the better design of uncertaintyaware models (Elsken et al., 2018) .
NAS algorithms attempt to find an optimal neural network architecture for a specific task.
Existing efforts have primarily focused on searching for architectures that perform well on image classification or segmentation.
However, it is unclear whether architecture components that are beneficial for image classification and segmentation models would also lead to better uncertainty quantification and thereafter be effective for OoD detection.
Moreover, previous work on deep uncertainty quantification shows that ensembles can help calibrate OoD classifier based methods, as well as improve OoD detection performance of likelihood estimation models (Lakshminarayanan et al., 2017; Choi & Jang, 2018) .
Because of this, instead of a single best performing architecture for uncertainty awareness, one might consider a distribution of wellperforming architectures.
Along this direction, designing an optimization objective which leads to uncertainty-aware models is also not straightforward.
With no access to labels, unsupervised/self-supervised generative models which maximize the likelihood of in-distribution data become the primary tools for uncertainty quantification (Hendrycks et al., 2019a) .
However, these models counter-intuitively assign high likelihoods to OoD data (Nalisnick et al., 2019a; Choi & Jang, 2018; Hendrycks et al., 2019a; Shafaei et al.) .
Because of this, maximizing the log-likelihood is inadequate for OoD detection.
On the other hand, Choi & Jang (2018) proposed using the Widely Applicable Information Criterion (WAIC) (Watanabe, 2013) , a penalized log-likelihood score, as the OoD detection criterion.
However, the score was approximated using an ensemble of models that was trained on maximizing the likelihood and did not directly optimize the WAIC score.
To this end, we propose a novel Neural Architecture Distribution Search (NADS) framework to identify common building blocks that naturally incorporate model uncertainty quantification and compose good OoD detection models.
NADS is an architecture search method designed to search for a distribution of well-performing architectures, instead of a single best architecture by formulating the architecture search problem as a stochastic optimization problem.
Using NADS, we optimize the WAIC score of the architecture distribution, a score that was shown to be robust towards model uncertainty.
Such an optimization problem with a stochastic objective over a probability distribution of architectures is unamenable to traditional NAS optimization strategies.
We make this optimization problem tractable by taking advantage of weight sharing between different architectures, as well as through a parameterization of the architecture distribution, which allows for a continuous relaxation of the discrete search problem.
Using the learned posterior architecture distribution, we construct a Bayesian ensemble of deep models to perform OoD detection.
Finally, we perform multiple OoD detection experiments to show the efficacy of our proposed method.
Unlike NAS for common learning tasks, specifying a model and an objective to optimize for uncertainty estimation and outlier detection is not straightforward.
Moreover, using a single model may not be sufficient to accurately quantify uncertainty and successfully screen out OoD data.
We developed a novel neural architecture distribution search (NADS) formulation to identify a random ensemble of architectures that perform well on a given task.
Instead of seeking to maximize the likelihood of in-distribution data which may cause OoD samples to be mistakenly given a higher likelihood, we developed a search algorithm to optimize the WAIC score, a Bayesian adjusted estimation of the data entropy.
Using this formulation, we have identified several key features that make up good uncertainty quantification architectures, namely a simple structure in the shallower layers, use of information preserving operations, and a larger, more expressive structure with skip connections for deeper layers to ensure optimization stability.
Using the architecture distribution learned by NADS, we then constructed an ensemble of models to estimate the data entropy using the WAIC score.
We demonstrated the superiority of our method to existing OoD detection methods and showed that our method has highly competitive performance without requiring access to OoD samples.
Overall, NADS as a new uncertainty-aware architecture search strategy enables model uncertainty quantification that is critical for more robust and generalizable deep learning, a crucial step in safely applying deep learning to healthcare, autonomous driving, and disaster response.
A FIXED MODEL ABLATION STUDY

assistant: text: We propose an architecture search method to identify a distribution of architectures and use it to construct a Bayesian ensemble for outlier detection.