Quantifying Point-Prediction Uncertainty in Neural Networks via Residual Estimation with an I/O Kernel

Neural Networks (NNs) have been extensively used for a wide spectrum of real-world regression tasks, where the goal is to predict a numerical outcome such as revenue, effectiveness, or a quantitative result. In many such tasks, the point prediction is not enough, but also the uncertainty (i.e. risk, or confidence) of that prediction must be estimated. Standard NNs, which are most often used in such tasks, do not provide any such information. Existing approaches try to solve this issue by combining Bayesian models with NNs, but these models are hard to implement, more expensive to train, and usually do not perform as well as standard NNs. In this paper, a new framework called RIO is developed that makes it possible to estimate uncertainty in any pretrained standard NN. RIO models prediction residuals using Gaussian Process with a composite input/output kernel. The residual prediction and I/O kernel are theoretically motivated and the framework is evaluated in twelve real-world datasets. It is found to provide reliable estimates of the uncertainty, reduce the error of the point predictions, and scale well to large datasets. Given that RIO can be applied to any standard NN without modifications to model architecture or training pipeline, it provides an important ingredient in building real-world applications of NNs.