We study the generation of prediction intervals in regression for uncertainty quantification. This task can be formalized as an empirical constrained optimization problem that minimizes the average interval width while maintaining the coverage accuracy across data. We strengthen the existing literature by studying two aspects of this empirical optimization. First is a general learning theory to characterize the optimality-feasibility tradeoff that encompasses Lipschitz continuity and VC-subgraph classes, which are exemplified in regression trees and neural networks. Second is a calibration machinery and the corresponding statistical theory to optimally select the regularization parameter that manages this tradeoff, which bypasses the overfitting issues in previous approaches in coverage attainment. We empirically demonstrate the strengths of our interval generation and calibration algorithms in terms of testing performances compared to existing benchmarks.
By seeking the narrowest prediction intervals (PIs) that satisfy the specified coverage probability requirements, the recently proposed quality-based PI learning principle can extract high-quality PIs that better summarize the predictive certainty in regression tasks, and has been widely applied to solve many practical problems. Currently, the state-of-the-art quality-based PI estimation methods are based on deep neural networks or linear models. In this paper, we propose Highest Density Interval Regression Forest (HDI-Forest), a novel quality-based PI estimation method that is instead based o…
Neural interval-censored survival regression with feature selection
Instituto de Ciencias Matemáticas, CSIC（数学科学研究所（西班牙高等科学研究理事会））；Universidad Autónoma de Madrid（马德里自治大学）；Harvard University（哈佛大学）；Université Paris 1 Panthéon-Sorbonne（巴黎第一大学先贤祠-索邦大学）；University of North Carolina, Chapel Hill（北卡罗来纳大学教堂山分校）
Binary classification is highly used in credit scoring in the estimation of probability of default. The validation of such predictive models is based both on rank ability, and also on calibration (i.e. how accurately the probabilities output by the model map to the observed probabilities). In this study we cover the current best practices regarding calibration for binary classification, and explore how different approaches yield different results on real world credit scoring data. The limitations of evaluating credit scoring models using only rank ability metrics are explored. A benchmark is r…
Kernel ridge regression is an important nonparametric method for estimating smooth functions. We introduce a new set of conditions, under which the actual rates of convergence of the kernel ridge regression estimator under both the L_2 norm and the norm of the reproducing kernel Hilbert space exceed the standard minimax rates. An application of this theory leads to a new understanding of the Kennedy-O'Hagan approach for calibrating model parameters of computer simulation. We prove that, under certain conditions, the Kennedy-O'Hagan calibration estimator with a known covariance function converg…
Recent works have shown that most deep learning models are often poorly calibrated, i.e., they may produce overconfident predictions that are wrong. It is therefore desirable to have models that produce predictive uncertainty estimates that are reliable. Several approaches have been proposed recently to calibrate classification models. However, there is relatively little work on calibrating regression models. We present a method for calibrating regression models based on a novel quantile regularizer defined as the cumulative KL divergence between two CDFs. Unlike most of the existing approache…
University of Bristol（布里斯托大学）；University of Tartu（塔尔图大学）
The task of calibration is to retrospectively adjust the outputs from a machine learning model to provide better probability estimates on the target variable. While calibration has been investigated thoroughly in classification, it has not yet been well-established for regression tasks. This paper considers the problem of calibrating a probabilistic regression model to improve the estimated probability densities over the real-valued targets. We propose to calibrate a regression model through the cumulative probability density, which can be derived from calibrating a multi-class classifier. We …
Learning accurate probabilistic models from data is crucial in many practical tasks in data mining. In this paper we present a new non-parametric calibration method called \textit{ensemble of near isotonic regression} (ENIR). The method can be considered as an extension of BBQ, a recently proposed calibration method, as well as the commonly used calibration method based on isotonic regression. ENIR is designed to address the key limitation of isotonic regression which is the monotonicity assumption of the predictions. Similar to BBQ, the method post-processes the output of a binary classifier …
We study the sequential calibration of estimations in a quantized isotonic L2 regression setting. We start by showing that the optimal calibrated quantized estimations can be acquired from the traditional isotonic L2 regression solution. We modify the traditional PAVA algorithm to create calibrators for both batch and sequential optimization of the quantized isotonic regression problem. Our algorithm can update the optimal quantized monotone mapping for the samples observed so far in linear space and logarithmic time per new unordered sample.
University of Bristol（布里斯托尔大学）；Amazon Research（亚马逊研究院）；University of Tartu（塔尔图大学）；The Alan Turing Institute（艾伦·图灵研究所）
We are concerned with obtaining well-calibrated output distributions from regression models. Such distributions allow us to quantify the uncertainty that the model has regarding the predicted target value. We introduce the novel concept of distribution calibration, and demonstrate its advantages over the existing definition of quantile calibration. We further propose a post-hoc approach to improving the predictions from previously trained regression models, using multi-output Gaussian Processes with a novel Beta link function. The proposed method is experimentally verified on a set of common r…
Having a regression model, we are interested in finding two-sided intervals that are guaranteed to contain at least a desired proportion of the conditional distribution of the response variable given a specific combination of predictors. We name such intervals predictive intervals. This work presents a new method to find two-sided predictive intervals for non-parametric least squares regression without the homoscedasticity assumption. Our predictive intervals are built by using tolerance intervals on prediction errors in the query point's neighborhood. We proposed a predictive interval model t…
Hierarchies of Calibration: Classification meets Regression
Goethe University Frankfurt（法兰克福歌德大学）；University of Minnesota（明尼苏达大学）；Heidelberg Institute for Theoretical Studies（海德堡理论研究所）；Karlsruhe Institute of Technology（卡尔斯鲁厄理工学院）
Evaluating the Quality of the Quantified Uncertainty for (Re)Calibration of Data-Driven Regression Models
Department of Computing Science（计算科学系）；Institute of Systems Engineering for Future Mobility（未来移动系统工程研究所）；Department for Civil Engineering, Geoinformation and Health Technology（土木工程、地理信息与健康技术系）
Conformal Prediction is a framework that produces prediction intervals based on the output from a machine learning algorithm. In this paper we explore the case when training data is made up of multiple parts available in different sources that cannot be pooled. We here consider the regression case and propose a method where a conformal predictor is trained on each data source independently, and where the prediction intervals are then combined into a single interval. We call the approach Non-Disclosed Conformal Prediction (NDCP), and we evaluate it on a regression dataset from the UCI machine l…
Prior-weighted logistic regression has become a standard tool for calibration in speaker recognition. Logistic regression is the optimization of the expected value of the logarithmic scoring rule. We generalize this via a parametric family of proper scoring rules. Our theoretical analysis shows how different members of this family induce different relative weightings over a spectrum of applications of which the decision thresholds range from low to high. Special attention is given to the interaction between prior weighting and proper scoring rule parameters. Experiments on NIST SRE'12 suggest …
Lawrence Livermore National Laboratory（劳伦斯利弗莫尔国家实验室）
Calibration error is commonly adopted for evaluating the quality of uncertainty estimators in deep neural networks. In this paper, we argue that such a metric is highly beneficial for training predictive models, even when we do not explicitly measure the uncertainties. This is conceptually similar to heteroscedastic neural networks that produce variance estimates for each prediction, with the key difference that we do not place a Gaussian prior on the predictions. We propose a novel algorithm that performs simultaneous interval estimation for different calibration levels and effectively levera…
Uncertainty estimates must be calibrated (i.e., accurate) and sharp (i.e., informative) in order to be useful. This has motivated a variety of methods for recalibration, which use held-out data to turn an uncalibrated model into a calibrated model. However, the applicability of existing methods is limited due to their assumption that the original model is also a probabilistic model. We introduce a versatile class of algorithms for recalibration in regression that we call Modular Conformal Calibration (MCC). This framework allows one to transform any regression model into a calibrated probabili…
General Motors Israel（通用汽车以色列公司）；Technion（以色列理工学院）；Bar-Ilan University（巴伊兰大学）
Predicting not only the target but also an accurate measure of uncertainty is important for many machine learning applications and in particular safety-critical ones. In this work we study the calibration of uncertainty prediction for regression tasks which often arise in real-world systems. We show that the existing definition for calibration of a regression uncertainty [Kuleshov et al. 2018] has severe limitations in distinguishing informative from non-informative uncertainty predictions. We propose a new definition that escapes this caveat and an evaluation method using a simple histogram-b…
Uppsala University（乌普萨拉大学）；Linköping University（林雪平大学）
Most supervised machine learning tasks are subject to irreducible prediction errors. Probabilistic predictive models address this limitation by providing probability distributions that represent a belief over plausible targets, rather than point estimates. Such models can be a valuable tool in decision-making under uncertainty, provided that the model output is meaningful and interpretable. Calibrated models guarantee that the probabilistic predictions are neither over- nor under-confident. In the machine learning literature, different measures and statistical tests have been proposed and stud…
We study three notions of uncertainty quantification -- calibration, confidence intervals and prediction sets -- for binary classification in the distribution-free setting, that is without making any distributional assumptions on the data. With a focus towards calibration, we establish a 'tripod' of theorems that connect these three notions for score-based classifiers. A direct implication is that distribution-free calibration is only possible, even asymptotically, using a scoring function whose level sets partition the feature space into at most countably many sets. Parametric calibration sch…
Feature selection is a standard approach to understanding and modeling high-dimensional classification data, but the corresponding statistical methods hinge on tuning parameters that are difficult to calibrate. In particular, existing calibration schemes in the logistic regression framework lack any finite sample guarantees. In this paper, we introduce a novel calibration scheme for $\ell_1$-penalized logistic regression. It is based on simple tests along the tuning parameter path and is equipped with optimal guarantees for feature selection. It is also amenable to easy and efficient implement…
We present a new method for high-dimensional linear regression when a scale parameter of the additive errors is unknown. The proposed estimator is based on a penalized Huber $M$-estimator, for which theoretical results on estimation error have recently been proposed in high-dimensional statistics literature. However, the variance of the error term in the linear model is intricately connected to the optimal parameter used to define the shape of the Huber loss. Our main idea is to use an adaptive technique, based on Lepski's method, to overcome the difficulties in solving a joint nonconvex optim…
University of Cincinnati（辛辛那提大学）；Miami University（迈阿密大学）；Argonne National Laboratory（阿贡国家实验室）
Computer models play a key role in many scientific and engineering problems. One major source of uncertainty in computer model experiment is input parameter uncertainty. Computer model calibration is a formal statistical procedure to infer input parameters by combining information from model runs and observational data. The existing standard calibration framework suffers from inferential issues when the model output and observational data are high-dimensional dependent data such as large time series due to the difficulty in building an emulator and the non-identifiability between effects from …
The age of big data has produced data sets that are computationally expensive to analyze and store. Algorithmic leveraging proposes that we sample observations from the original data set to generate a representative data set and then perform analysis on the representative data set. In this paper, we present efficient algorithms for constructing finite sample confidence intervals for each algorithmic leveraging estimated regression coefficient, with asymptotic coverage guarantees. In simulations, we confirm empirically that the confidence intervals have the desired coverage probabilities, while…
Conformalized Quantile Regression and Minimax Limits of Fixed-Score Calibration under Known Covariate Shift
HSE University（高等经济大学）；Lomonosov Moscow State University（罗蒙诺索夫莫斯科国立大学）；Laboratoire de Recherche d’EPITA（EPITA研究实验室）；University of Duisburg-Essen（杜伊斯堡-埃森大学）；Mohamed bin Zayed University of Artificial Intelligence (MBZUAI)（穆罕默德·本·扎耶德人工智能大学（MBZUAI））
We study the problem of making calibrated probabilistic forecasts for a binary sequence generated by an adversarial nature. Following the seminal paper of Foster and Vohra (1998), nature is often modeled as an adaptive adversary who sees all activity of the forecaster except the randomization that the forecaster may deploy. A number of papers have proposed randomized forecasting strategies that achieve an $ε$-calibration error rate of $O(1/\sqrt{T})$, which we prove is tight in general. On the other hand, it is well known that it is not possible to be calibrated without randomization, or if na…
We investigate the calibration of estimations to increase performance with an optimal monotone transform on the estimator outputs. We start by studying the traditional square error setting with its weighted variant and show that the optimal monotone transform is in the form of a unique staircase function. We further show that this staircase behavior is preserved for general strictly convex loss functions. Their optimal monotone transforms are also unique, i.e., there exist a single staircase transform that achieves the minimum loss. We propose a linear time and space algorithm that can find su…
Hybrid Gaussian Process Regression with Temporal Feature Extraction for Partially Interpretable Remaining Useful Life Interval Prediction in Aeroengine Prognostics
This paper tackles the problem of selecting among several linear estimators in non-parametric regression; this includes model selection for linear regression, the choice of a regularization parameter in kernel ridge regression, spline smoothing or locally weighted regression, and the choice of a kernel in multiple kernel learning. We propose a new algorithm which first estimates consistently the variance of the noise, based upon the concept of minimal penalty, which was previously introduced in the context of model selection. Then, plugging our variance estimate in Mallows' $C_L$ penalty is pr…
Reliable Real-Time Value at Risk Estimation via Quantile Regression Forest with Conformal Calibration
Institute of Statistics and Big Data, Renmin University of China（统计与大数据研究院，中国人民大学）；Department of Decision Analytics and Operations, City University of Hong Kong（决策分析与运营部门，香港城市大学）；School of Information, Renmin University of China（信息学院，中国人民大学）
We demonstrate and discuss nonasymptotic bounds in probability for the cost of a regression scheme with a general loss function from the perspective of the Rademacher theory, and for the optimality with respect to the average $L^{2}$-distance to the underlying conditional expectations of least squares regression outcomes from the perspective of the Vapnik-Chervonenkis theory. The results follow from an analysis involving independent but possibly nonstationary training samples and can be extended, in a manner that we explain and illustrate, to relevant cases in which the training sample exhibit…
This paper studies the high-dimensional mixed linear regression (MLR) where the output variable comes from one of the two linear regression models with an unknown mixing proportion and an unknown covariance structure of the random covariates. Building upon a high-dimensional EM algorithm, we propose an iterative procedure for estimating the two regression vectors and establish their rates of convergence. Based on the iterative estimators, we further construct debiased estimators and establish their asymptotic normality. For individual coordinates, confidence intervals centered at the debiased …
Conformal prediction is a technique for constructing prediction intervals that attain valid coverage in finite samples, without making distributional assumptions. Despite this appeal, existing conformal methods can be unnecessarily conservative because they form intervals of constant or weakly varying length across the input space. In this paper we propose a new method that is fully adaptive to heteroscedasticity. It combines conformal prediction with classical quantile regression, inheriting the advantages of both. We establish a theoretical guarantee of valid coverage, supplemented by extens…
