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Register a new userAccurate Uncertainty Estimation and Decomposition in Ensemble Learning
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Ensemble learning is a standard approach to building machine learning systems that capture complex phenomena in real-world data. An important aspect of these systems is the complete and valid quantification of model uncertainty. We introduce a Bayesian nonparametric ensemble (BNE) approach that augments an existing ensemble model to account for different sources of model uncertainty. BNE augments a models prediction and distribution functions using Bayesian nonparametric machinery. It has a theoretical guarantee in that it robustly estimates the uncertainty patterns in the data distribution, and can decompose its overall predictive uncertainty into distinct components that are due to different sources of noise and error. We show that our method achieves accurate uncertainty estimates under complex observational noise, and illustrate its real-world utility in terms of uncertainty decomposition and model bias detection for an ensemble in predict air pollution exposures in Eastern Massachusetts, USA.
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We present a scheme to obtain an inexpensive and reliable estimate of the uncertainty associated with the predictions of a machine-learning model of atomic and molecular properties. The scheme is based on resampling, with multiple models being generated based on sub-sampling of the same training data. The accuracy of the uncertainty prediction can be benchmarked by maximum likelihood estimation, which can also be used to correct for correlations between resampled models, and to improve the performance of the uncertainty estimation by a cross-validation procedure. In the case of sparse Gaussian Process Regression models, this resampled estimator can be evaluated at negligible cost. We demonstrate the reliability of these estimates for the prediction of molecular energetics, and for the estimation of nuclear chemical shieldings in molecular crystals. Extension to estimate the uncertainty in energy differences, forces, or other correlated predictions is straightforward. This method can be easily applied to other machine learning schemes, and will be beneficial to make data-driven predictions more reliable, and to facilitate training-set optimization and active-learning strategies.
Bayesian neural networks (BNN) and deep ensembles are principled approaches to estimate the predictive uncertainty of a deep learning model. However their practicality in real-time, industrial-scale applications are limited due to their heavy memory and inference cost. This motivates us to study principled approaches to high-quality uncertainty estimation that require only a single deep neural network (DNN). By formalizing the uncertainty quantification as a minimax learning problem, we first identify input distance awareness, i.e., the models ability to quantify the distance of a testing example from the training data in the input space, as a necessary condition for a DNN to achieve high-quality (i.e., minimax optimal) uncertainty estimation. We then propose Spectral-normalized Neural Gaussian Process (SNGP), a simple method that improves the distance-awareness ability of modern DNNs, by adding a weight normalization step during training and replacing the output layer with a Gaussian process. On a suite of vision and language understanding tasks and on modern architectures (Wide-ResNet and BERT), SNGP is competitive with deep ensembles in prediction, calibration and out-of-domain detection, and outperforms the other single-model approaches.
A key factor for ensuring safety in Autonomous Vehicles (AVs) is to avoid any abnormal behaviors under undesirable and unpredicted circumstances. As AVs increasingly rely on Deep Neural Networks (DNNs) to perform safety-critical tasks, different methods for uncertainty quantification have recently been proposed to measure the inevitable source of errors in data and models. However, uncertainty quantification in DNNs is still a challenging task. These methods require a higher computational load, a higher memory footprint, and introduce extra latency, which can be prohibitive in safety-critical applications. In this paper, we provide a brief and comparative survey of methods for uncertainty quantification in DNNs along with existing metrics to evaluate uncertainty predictions. We are particularly interested in understanding the advantages and downsides of each method for specific AV tasks and types of uncertainty sources.
In reinforcement learning, it is typical to use the empirically observed transitions and rewards to estimate the value of a policy via either model-based or Q-fitting approaches. Although straightforward, these techniques in general yield biased estimates of the true value of the policy. In this work, we investigate the potential for statistical bootstrapping to be used as a way to take these biased estimates and produce calibrated confidence intervals for the true value of the policy. We identify conditions - specifically, sufficient data size and sufficient coverage - under which statistical bootstrapping in this setting is guaranteed to yield correct confidence intervals. In practical situations, these conditions often do not hold, and so we discuss and propose mechanisms that can be employed to mitigate their effects. We evaluate our proposed method and show that it can yield accurate confidence intervals in a variety of conditions, including challenging continuous control environments and small data regimes.
The economic and banking importance of the small and medium enterprise (SME) sector is well recognized in contemporary society. Business credit loans are very important for the operation of SMEs, and the revenue is a key indicator of credit limit management. Therefore, it is very beneficial to construct a reliable revenue forecasting model. If the uncertainty of an enterprises revenue forecasting can be estimated, a more proper credit limit can be granted. Natural gradient boosting approach, which estimates the uncertainty of prediction by a multi-parameter boosting algorithm based on the natural gradient. However, its original implementation is not easy to scale into big data scenarios, and computationally expensive compared to state-of-the-art tree-based models (such as XGBoost). In this paper, we propose a Scalable Natural Gradient Boosting Machines that is simple to implement, readily parallelizable, interpretable and yields high-quality predictive uncertainty estimates. According to the characteristics of revenue distribution, we derive an uncertainty quantification function. We demonstrate that our method can distinguish between samples that are accurate and inaccurate on revenue forecasting of SMEs. Whats more, interpretability can be naturally obtained from the model, satisfying the financial needs.
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