The Limits of Assumption-free Tests for Algorithm Performance

Algorithm evaluation and comparison are fundamental questions in machine learning and statistics -- how well does an algorithm perform at a given modeling task, and which algorithm performs best? Many methods have been developed to assess algorithm performance, often based around cross-validation type strategies, retraining the algorithm of interest on different subsets of the data and assessing its performance on the held-out data points. Despite the broad use of such procedures, the theoretical properties of these methods are not yet fully understood. In this work, we explore some fundamental limits for answering these questions with limited amounts of data. In particular, we make a distinction between two questions: how good is an algorithm $A$ at the problem of learning from a training set of size $n$, versus, how good is a particular fitted model produced by running $A$ on a particular training data set of size $n$? Our main results prove that, for any test that treats the algorithm $A$ as a ``black box'' (i.e., we can only study the behavior of $A$ empirically), there is a fundamental limit on our ability to carry out inference on the performance of $A$, unless the number of available data points $N$ is many times larger than the sample size $n$ of interest. (On the other hand, evaluating the performance of a particular fitted model is easy as long as a holdout data set is available -- that is, as long as $N-n$ is not too small.) We also ask whether an assumption of algorithmic stability might be sufficient to circumvent this hardness result. Surprisingly, we find that this is not the case: the same hardness result still holds for the problem of evaluating the performance of $A$, aside from a high-stability regime where fitted models are essentially nonrandom. Finally, we also establish similar hardness results for the problem of comparing multiple algorithms.

Online conformal prediction with decaying step sizes

We introduce a method for online conformal prediction with decaying step sizes. Like previous methods, ours possesses a retrospective guarantee of coverage for arbitrary sequences. However, unlike previous methods, we can simultaneously estimate a population quantile when it exists. Our theory and experiments indicate substantially improved practical properties: in particular, when the distribution is stable, the coverage is close to the desired level for every time point, not just on average over the observed sequence.

Integrating Uncertainty Awareness into Conformalized Quantile Regression

Conformalized Quantile Regression (CQR) is a recently proposed method for constructing prediction intervals for a response $Y$ given covariates $X$, without making distributional assumptions. However, as we demonstrate empirically, existing constructions of CQR can be ineffective for problems where the quantile regressors perform better in certain parts of the feature space than others. The reason is that the prediction intervals of CQR do not distinguish between two forms of uncertainty: first, the variability of the conditional distribution of $Y$ given $X$ (i.e., aleatoric uncertainty), and second, our uncertainty in estimating this conditional distribution (i.e., epistemic uncertainty). This can lead to uneven coverage, with intervals that are overly wide (or overly narrow) in regions where epistemic uncertainty is low (or high). To address this, we propose a new variant of the CQR methodology, Uncertainty-Aware CQR (UACQR), that explicitly separates these two sources of uncertainty to adjust quantile regressors differentially across the feature space. Compared to CQR, our methods enjoy the same distribution-free theoretical guarantees for coverage properties, while demonstrating in our experiments stronger conditional coverage in simulated settings and tighter intervals on a range of real-world data sets.

Iterative Approximate Cross-Validation

Cross-validation (CV) is one of the most popular tools for assessing and selecting predictive models. However, standard CV suffers from high computational cost when the number of folds is large. Recently, under the empirical risk minimization (ERM) framework, a line of works proposed efficient methods to approximate CV based on the solution of the ERM problem trained on the full dataset. However, in large-scale problems, it can be hard to obtain the exact solution of the ERM problem, either due to limited computational resources or due to early stopping as a way of preventing overfitting. In this paper, we propose a new paradigm to efficiently approximate CV when the ERM problem is solved via an iterative first-order algorithm, without running until convergence. Our new method extends existing guarantees for CV approximation to hold along the whole trajectory of the algorithm, including at convergence, thus generalizing existing CV approximation methods. Finally, we illustrate the accuracy and computational efficiency of our method through a range of empirical studies.

Bagging Provides Assumption-free Stability

Bagging is an important technique for stabilizing machine learning models. In this paper, we derive a finite-sample guarantee on the stability of bagging for any model with bounded outputs. Our result places no assumptions on the distribution of the data, on the properties of the base algorithm, or on the dimensionality of the covariates. Our guarantee applies to many variants of bagging and is optimal up to a constant.

Black box tests for algorithmic stability

Algorithmic stability is a concept from learning theory that expresses the degree to which changes to the input data (e.g., removal of a single data point) may affect the outputs of a regression algorithm. Knowing an algorithm's stability properties is often useful for many downstream applications -- for example, stability is known to lead to desirable generalization properties and predictive inference guarantees. However, many modern algorithms currently used in practice are too complex for a theoretical analysis of their stability properties, and thus we can only attempt to establish these properties through an empirical exploration of the algorithm's behavior on various data sets. In this work, we lay out a formal statistical framework for this kind of "black box testing" without any assumptions on the algorithm or the data distribution, and establish fundamental bounds on the ability of any black box test to identify algorithmic stability.

Binary classification with corrupted labels

In a binary classification problem where the goal is to fit an accurate predictor, the presence of corrupted labels in the training data set may create an additional challenge. However, in settings where likelihood maximization is poorly behaved-for example, if positive and negative labels are perfectly separable-then a small fraction of corrupted labels can improve performance by ensuring robustness. In this work, we establish that in such settings, corruption acts as a form of regularization, and we compute precise upper bounds on estimation error in the presence of corruptions. Our results suggest that the presence of corrupted data points is beneficial only up to a small fraction of the total sample, scaling with the square root of the sample size.

With Malice Towards None: Assessing Uncertainty via Equalized Coverage

An important factor to guarantee a fair use of data-driven recommendation systems is that we should be able to communicate their uncertainty to decision makers. This can be accomplished by constructing prediction intervals, which provide an intuitive measure of the limits of predictive performance. To support equitable treatment, we force the construction of such intervals to be unbiased in the sense that their coverage must be equal across all protected groups of interest. We present an operational methodology that achieves this goal by offering rigorous distribution-free coverage guarantees holding in finite samples. Our methodology, equalized coverage, is flexible as it can be viewed as a wrapper around any predictive algorithm. We test the applicability of the proposed framework on real data, demonstrating that equalized coverage constructs unbiased prediction intervals, unlike competitive methods.

Between hard and soft thresholding: optimal iterative thresholding algorithms

Iterative thresholding algorithms seek to optimize a differentiable objective function over a sparsity or rank constraint by alternating between gradient steps that reduce the objective, and thresholding steps that enforce the constraint. This work examines the choice of the thresholding operator, and asks whether it is possible to achieve stronger guarantees than what is possible with hard thresholding. We develop the notion of relative concavity of a thresholding operator, a quantity that characterizes the convergence performance of any thresholding operator on the target optimization problem. Surprisingly, we find that commonly used thresholding operators, such as hard thresholding and soft thresholding, are suboptimal in terms of convergence guarantees. Instead, a general class of thresholding operators, lying between hard thresholding and soft thresholding, is shown to be optimal with the strongest possible convergence guarantee among all thresholding operators. Examples of this general class includes $\ell_q$ thresholding with appropriate choices of $q$, and a newly defined {\em reciprocal thresholding} operator. We also investigate the implications of the improved optimization guarantee in the statistical setting of sparse linear regression, and show that this new class of thresholding operators attain the optimal rate for computationally efficient estimators, matching the Lasso.

Prediction Rule Reshaping

Two methods are proposed for high-dimensional shape-constrained regression and classification. These methods reshape pre-trained prediction rules to satisfy shape constraints like monotonicity and convexity. The first method can be applied to any pre-trained prediction rule, while the second method deals specifically with random forests. In both cases, efficient algorithms are developed for computing the estimators, and experiments are performed to demonstrate their performance on four datasets. We find that reshaping methods enforce shape constraints without compromising predictive accuracy.