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Accurately describing the distribution of CO$_2$ in the atmosphere with atmospheric tracer transport models is essential for greenhouse gas monitoring and verification support systems to aid implementation of international climate agreements. Large deep neural networks are poised to revolutionize weather prediction, which requires 3D modeling of the atmosphere. While similar in this regard, atmospheric transport modeling is subject to new challenges. Both, stable predictions for longer time horizons and mass conservation throughout need to be achieved, while IO plays a larger role compared to computational costs. In this study we explore four different deep neural networks (UNet, GraphCast, Spherical Fourier Neural Operator and SwinTransformer) which have proven as state-of-the-art in weather prediction to assess their usefulness for atmospheric tracer transport modeling. For this, we assemble the CarbonBench dataset, a systematic benchmark tailored for machine learning emulators of Eulerian atmospheric transport. Through architectural adjustments, we decouple the performance of our emulators from the distribution shift caused by a steady rise in atmospheric CO$_2$. More specifically, we center CO$_2$ input fields to zero mean and then use an explicit flux scheme and a mass fixer to assure mass balance. This design enables stable and mass conserving transport for over 6 months with all four neural network architectures. In our study, the SwinTransformer displays particularly strong emulation skill (90-day $R^2 > 0.99$), with physically plausible emulation even for forward runs of multiple years. This work paves the way forward towards high resolution forward and inverse modeling of inert trace gases with neural networks., Comment: Code: https://github.com/vitusbenson/carbonbench

The risk of language models unintentionally reproducing copyrighted material from their training data has led to the development of various protective measures. In this paper, we propose model fusion as an effective solution to safeguard against copyright infringement. In particular, we introduce Copyright-Protecting Fusion (CP-Fuse), an algorithm that adaptively combines language models to minimize the reproduction of protected materials. CP-Fuse is inspired by the recently proposed Near-Access Free (NAF) framework and additionally incorporates a desirable balancing property that we demonstrate prevents the reproduction of memorized training data. Our results show that CP-Fuse significantly reduces the memorization of copyrighted content while maintaining high-quality text and code generation. Furthermore, we demonstrate how CP-Fuse can be integrated with other techniques for enhanced protection.

We study the problem of estimating the means of well-separated mixtures when an adversary may add arbitrary outliers. While strong guarantees are available when the outlier fraction is significantly smaller than the minimum mixing weight, much less is known when outliers may crowd out low-weight clusters - a setting we refer to as list-decodable mixture learning (LD-ML). In this case, adversarial outliers can simulate additional spurious mixture components. Hence, if all means of the mixture must be recovered up to a small error in the output list, the list size needs to be larger than the number of (true) components. We propose an algorithm that obtains order-optimal error guarantees for each mixture mean with a minimal list-size overhead, significantly improving upon list-decodable mean estimation, the only existing method that is applicable for LD-ML. Although improvements are observed even when the mixture is non-separated, our algorithm achieves particularly strong guarantees when the mixture is separated: it can leverage the mixture structure to partially cluster the samples before carefully iterating a base learner for list-decodable mean estimation at different scales.

Randomized trials are considered the gold standard for making informed decisions in medicine, yet they often lack generalizability to the patient populations in clinical practice. Observational studies, on the other hand, cover a broader patient population but are prone to various biases. Thus, before using an observational study for decision-making, it is crucial to benchmark its treatment effect estimates against those derived from a randomized trial. We propose a novel strategy to benchmark observational studies beyond the average treatment effect. First, we design a statistical test for the null hypothesis that the treatment effects estimated from the two studies, conditioned on a set of relevant features, differ up to some tolerance. We then estimate an asymptotically valid lower bound on the maximum bias strength for any subgroup in the observational study. Finally, we validate our benchmarking strategy in a real-world setting and show that it leads to conclusions that align with established medical knowledge., Comment: Accepted for presentation at the Conference on Uncertainty in Artificial Intelligence (UAI) 2024

We present a novel approach for differentially private data synthesis of protected tabular datasets, a relevant task in highly sensitive domains such as healthcare and government. Current state-of-the-art methods predominantly use marginal-based approaches, where a dataset is generated from private estimates of the marginals. In this paper, we introduce PrivPGD, a new generation method for marginal-based private data synthesis, leveraging tools from optimal transport and particle gradient descent. Our algorithm outperforms existing methods on a large range of datasets while being highly scalable and offering the flexibility to incorporate additional domain-specific constraints., Comment: Published at the Forty-first International Conference on Machine Learning

In the era of fast-paced precision medicine, observational studies play a major role in properly evaluating new treatments in clinical practice. Yet, unobserved confounding can significantly compromise causal conclusions drawn from non-randomized data. We propose a novel strategy that leverages randomized trials to quantify unobserved confounding. First, we design a statistical test to detect unobserved confounding with strength above a given threshold. Then, we use the test to estimate an asymptotically valid lower bound on the unobserved confounding strength. We evaluate the power and validity of our statistical test on several synthetic and semi-synthetic datasets. Further, we show how our lower bound can correctly identify the absence and presence of unobserved confounding in a real-world setting., Comment: Accepted for presentation at the International Conference on Artificial Intelligence and Statistics (AISTATS) 2024

Adversarial attacks pose significant threats to deploying state-of-the-art classifiers in safety-critical applications. Two classes of methods have emerged to address this issue: empirical defences and certified defences. Although certified defences come with robustness guarantees, empirical defences such as adversarial training enjoy much higher popularity among practitioners. In this paper, we systematically compare the standard and robust error of these two robust training paradigms across multiple computer vision tasks. We show that in most tasks and for both $\mathscr{l}_\infty$-ball and $\mathscr{l}_2$-ball threat models, certified training with convex relaxations suffers from worse standard and robust error than adversarial training. We further explore how the error gap between certified and adversarial training depends on the threat model and the data distribution. In particular, besides the perturbation budget, we identify as important factors the shape of the perturbation set and the implicit margin of the data distribution. We support our arguments with extensive ablations on both synthetic and image datasets.

In Semi-Supervised Semi-Private (SP) learning, the learner has access to both public unlabelled and private labelled data. We propose a computationally efficient algorithm that, under mild assumptions on the data, provably achieves significantly lower private labelled sample complexity and can be efficiently run on real-world datasets. For this purpose, we leverage the features extracted by networks pre-trained on public (labelled or unlabelled) data, whose distribution can significantly differ from the one on which SP learning is performed. To validate its empirical effectiveness, we propose a wide variety of experiments under tight privacy constraints ($\epsilon = 0.1$) and with a focus on low-data regimes. In all of these settings, our algorithm exhibits significantly improved performance over available baselines that use similar amounts of public data.

As machine learning has become more relevant for everyday applications, a natural requirement is the protection of the privacy of the training data. When the relevant learning questions are unknown in advance, or hyper-parameter tuning plays a central role, one solution is to release a differentially private synthetic data set that leads to similar conclusions as the original training data. In this work, we introduce an algorithm that enjoys fast rates for the utility loss for sparse Lipschitz queries. Furthermore, we show how to obtain a certificate for the utility loss for a large class of algorithms., Comment: Revision with major changes

Classical wisdom suggests that estimators should avoid fitting noise to achieve good generalization. In contrast, modern overparameterized models can yield small test error despite interpolating noise -- a phenomenon often called "benign overfitting" or "harmless interpolation". This paper argues that the degree to which interpolation is harmless hinges upon the strength of an estimator's inductive bias, i.e., how heavily the estimator favors solutions with a certain structure: while strong inductive biases prevent harmless interpolation, weak inductive biases can even require fitting noise to generalize well. Our main theoretical result establishes tight non-asymptotic bounds for high-dimensional kernel regression that reflect this phenomenon for convolutional kernels, where the filter size regulates the strength of the inductive bias. We further provide empirical evidence of the same behavior for deep neural networks with varying filter sizes and rotational invariance., Comment: Accepted at ICLR 2023

Popular iterative algorithms such as boosting methods and coordinate descent on linear models converge to the maximum $\ell_1$-margin classifier, a.k.a. sparse hard-margin SVM, in high dimensional regimes where the data is linearly separable. Previous works consistently show that many estimators relying on the $\ell_1$-norm achieve improved statistical rates for hard sparse ground truths. We show that surprisingly, this adaptivity does not apply to the maximum $\ell_1$-margin classifier for a standard discriminative setting. In particular, for the noiseless setting, we prove tight upper and lower bounds for the prediction error that match existing rates of order $\frac{\|w^*\|_1^{2/3}}{n^{1/3}}$ for general ground truths. To complete the picture, we show that when interpolating noisy observations, the error vanishes at a rate of order $\frac{1}{\sqrt{\log(d/n)}}$. We are therefore first to show benign overfitting for the maximum $\ell_1$-margin classifier.

It is widely believed that given the same labeling budget, active learning (AL) algorithms like margin-based active learning achieve better predictive performance than passive learning (PL), albeit at a higher computational cost. Recent empirical evidence suggests that this added cost might be in vain, as margin-based AL can sometimes perform even worse than PL. While existing works offer different explanations in the low-dimensional regime, this paper shows that the underlying mechanism is entirely different in high dimensions: we prove for logistic regression that PL outperforms margin-based AL even for noiseless data and when using the Bayes optimal decision boundary for sampling. Insights from our proof indicate that this high-dimensional phenomenon is exacerbated when the separation between the classes is small. We corroborate this intuition with experiments on 20 high-dimensional datasets spanning a diverse range of applications, from finance and histology to chemistry and computer vision.

As machine learning algorithms are deployed on sensitive data in critical decision making processes, it is becoming increasingly important that they are also private and fair. In this paper, we show that, when the data has a long-tailed structure, it is not possible to build accurate learning algorithms that are both private and results in higher accuracy on minority subpopulations. We further show that relaxing overall accuracy can lead to good fairness even with strict privacy requirements. To corroborate our theoretical results in practice, we provide an extensive set of experimental results using a variety of synthetic, vision (CIFAR10 and CelebA), and tabular (Law School) datasets and learning algorithms., Comment: Accepted as an Oral paper in UAI '2022, Major update on 23 Dec, 2022

In safety-critical applications, practitioners are reluctant to trust neural networks when no interpretable explanations are available. Many attempts to provide such explanations revolve around pixel-based attributions or use previously known concepts. In this paper we aim to provide explanations by provably identifying \emph{high-level, previously unknown ground-truth concepts}. To this end, we propose a probabilistic modeling framework to derive (C)oncept (L)earning and (P)rediction (CLAP) -- a VAE-based classifier that uses visually interpretable concepts as predictors for a simple classifier. Assuming a generative model for the ground-truth concepts, we prove that CLAP is able to identify them while attaining optimal classification accuracy. Our experiments on synthetic datasets verify that CLAP identifies distinct ground-truth concepts on synthetic datasets and yields promising results on the medical Chest X-Ray dataset.

Good generalization performance on high-dimensional data crucially hinges on a simple structure of the ground truth and a corresponding strong inductive bias of the estimator. Even though this intuition is valid for regularized models, in this paper we caution against a strong inductive bias for interpolation in the presence of noise: While a stronger inductive bias encourages a simpler structure that is more aligned with the ground truth, it also increases the detrimental effect of noise. Specifically, for both linear regression and classification with a sparse ground truth, we prove that minimum $\ell_p$-norm and maximum $\ell_p$-margin interpolators achieve fast polynomial rates close to order $1/n$ for $p > 1$ compared to a logarithmic rate for $p = 1$. Finally, we provide preliminary experimental evidence that this trade-off may also play a crucial role in understanding non-linear interpolating models used in practice.

Machine learning classifiers with high test accuracy often perform poorly under adversarial attacks. It is commonly believed that adversarial training alleviates this issue. In this paper, we demonstrate that, surprisingly, the opposite may be true -- Even though adversarial training helps when enough data is available, it may hurt robust generalization in the small sample size regime. We first prove this phenomenon for a high-dimensional linear classification setting with noiseless observations. Our proof provides explanatory insights that may also transfer to feature learning models. Further, we observe in experiments on standard image datasets that the same behavior occurs for perceptible attacks that effectively reduce class information such as mask attacks and object corruptions.

We provide matching upper and lower bounds of order $\sigma^2/\log(d/n)$ for the prediction error of the minimum $\ell_1$-norm interpolator, a.k.a. basis pursuit. Our result is tight up to negligible terms when $d \gg n$, and is the first to imply asymptotic consistency of noisy minimum-norm interpolation for isotropic features and sparse ground truths. Our work complements the literature on "benign overfitting" for minimum $\ell_2$-norm interpolation, where asymptotic consistency can be achieved only when the features are effectively low-dimensional., Comment: 33 pages, 1 figure; accepted to AISTATS 2022

To successfully tackle challenging manipulation tasks, autonomous agents must learn a diverse set of skills and how to combine them. Recently, self-supervised agents that set their own abstract goals by exploiting the discovered structure in the environment were shown to perform well on many different tasks. In particular, some of them were applied to learn basic manipulation skills in compositional multi-object environments. However, these methods learn skills without taking the dependencies between objects into account. Thus, the learned skills are difficult to combine in realistic environments. We propose a novel self-supervised agent that estimates relations between environment components and uses them to independently control different parts of the environment state. In addition, the estimated relations between objects can be used to decompose a complex goal into a compatible sequence of subgoals. We show that, by using this framework, an agent can efficiently and automatically learn manipulation tasks in multi-object environments with different relations between objects.

Numerous recent works show that overparameterization implicitly reduces variance for min-norm interpolators and max-margin classifiers. These findings suggest that ridge regularization has vanishing benefits in high dimensions. We challenge this narrative by showing that, even in the absence of noise, avoiding interpolation through ridge regularization can significantly improve generalization. We prove this phenomenon for the robust risk of both linear regression and classification and hence provide the first theoretical result on robust overfitting.

Kernel ridge regression is well-known to achieve minimax optimal rates in low-dimensional settings. However, its behavior in high dimensions is much less understood. Recent work establishes consistency for kernel regression under certain assumptions on the ground truth function and the distribution of the input data. In this paper, we show that the rotational invariance property of commonly studied kernels (such as RBF, inner product kernels and fully-connected NTK of any depth) induces a bias towards low-degree polynomials in high dimensions. Our result implies a lower bound on the generalization error for a wide range of distributions and various choices of the scaling for kernels with different eigenvalue decays. This lower bound suggests that general consistency results for kernel ridge regression in high dimensions require a more refined analysis that depends on the structure of the kernel beyond its eigenvalue decay.

Deep neural networks often predict samples with high confidence even when they come from unseen classes and should instead be flagged for expert evaluation. Current novelty detection algorithms cannot reliably identify such near OOD points unless they have access to labeled data that is similar to these novel samples. In this paper, we develop a new ensemble-based procedure for semi-supervised novelty detection (SSND) that successfully leverages a mixture of unlabeled ID and novel-class samples to achieve good detection performance. In particular, we show how to achieve disagreement only on OOD data using early stopping regularization. While we prove this fact for a simple data distribution, our extensive experiments suggest that it holds true for more complex scenarios: our approach significantly outperforms state-of-the-art SSND methods on standard image data sets (SVHN/CIFAR-10/CIFAR-100) and medical image data sets with only a negligible increase in computation cost.

Adversarial training augments the training set with perturbations to improve the robust error (over worst-case perturbations), but it often leads to an increase in the standard error (on unperturbed test inputs). Previous explanations for this tradeoff rely on the assumption that no predictor in the hypothesis class has low standard and robust error. In this work, we precisely characterize the effect of augmentation on the standard error in linear regression when the optimal linear predictor has zero standard and robust error. In particular, we show that the standard error could increase even when the augmented perturbations have noiseless observations from the optimal linear predictor. We then prove that the recently proposed robust self-training (RST) estimator improves robust error without sacrificing standard error for noiseless linear regression. Empirically, for neural networks, we find that RST with different adversarial training methods improves both standard and robust error for random and adversarial rotations and adversarial $\ell_\infty$ perturbations in CIFAR-10., Comment: Appearing at International Conference on Machine Learning (ICML) 2020

This work provides theoretical and empirical evidence that invariance-inducing regularizers can increase predictive accuracy for worst-case spatial transformations (spatial robustness). Evaluated on these adversarially transformed examples, we demonstrate that adding regularization on top of standard or adversarial training reduces the relative error by 20% for CIFAR10 without increasing the computational cost. This outperforms handcrafted networks that were explicitly designed to be spatial-equivariant. Furthermore, we observe for SVHN, known to have inherent variance in orientation, that robust training also improves standard accuracy on the test set. We prove that this no-trade-off phenomenon holds for adversarial examples from transformation groups in the infinite data limit.

While adversarial training can improve robust accuracy (against an adversary), it sometimes hurts standard accuracy (when there is no adversary). Previous work has studied this tradeoff between standard and robust accuracy, but only in the setting where no predictor performs well on both objectives in the infinite data limit. In this paper, we show that even when the optimal predictor with infinite data performs well on both objectives, a tradeoff can still manifest itself with finite data. Furthermore, since our construction is based on a convex learning problem, we rule out optimization concerns, thus laying bare a fundamental tension between robustness and generalization. Finally, we show that robust self-training mostly eliminates this tradeoff by leveraging unlabeled data.

We propose Regularized Learning under Label shifts (RLLS), a principled and a practical domain-adaptation algorithm to correct for shifts in the label distribution between a source and a target domain. We first estimate importance weights using labeled source data and unlabeled target data, and then train a classifier on the weighted source samples. We derive a generalization bound for the classifier on the target domain which is independent of the (ambient) data dimensions, and instead only depends on the complexity of the function class. To the best of our knowledge, this is the first generalization bound for the label-shift problem where the labels in the target domain are not available. Based on this bound, we propose a regularized estimator for the small-sample regime which accounts for the uncertainty in the estimated weights. Experiments on the CIFAR-10 and MNIST datasets show that RLLS improves classification accuracy, especially in the low sample and large-shift regimes, compared to previous methods., Comment: International Conference on Learning Representations (ICLR) 2019

In the online multiple testing problem, p-values corresponding to different null hypotheses are observed one by one, and the decision of whether or not to reject the current hypothesis must be made immediately, after which the next p-value is observed. Alpha-investing algorithms to control the false discovery rate (FDR), formulated by Foster and Stine, have been generalized and applied to many settings, including quality-preserving databases in science and multiple A/B or multi-armed bandit tests for internet commerce. This paper improves the class of generalized alpha-investing algorithms (GAI) in four ways: (a) we show how to uniformly improve the power of the entire class of monotone GAI procedures by awarding more alpha-wealth for each rejection, giving a win-win resolution to a recent dilemma raised by Javanmard and Montanari, (b) we demonstrate how to incorporate prior weights to indicate domain knowledge of which hypotheses are likely to be non-null, (c) we allow for differing penalties for false discoveries to indicate that some hypotheses may be more important than others, (d) we define a new quantity called the decaying memory false discovery rate (mem-FDR) that may be more meaningful for truly temporal applications, and which alleviates problems that we describe and refer to as "piggybacking" and "alpha-death". Our GAI++ algorithms incorporate all four generalizations simultaneously, and reduce to more powerful variants of earlier algorithms when the weights and decay are all set to unity. Finally, we also describe a simple method to derive new online FDR rules based on an estimated false discovery proportion., Comment: 20 pages, 4 figures. Published in the proceedings of NIPS 2017

Early stopping of iterative algorithms is a widely-used form of regularization in statistics, commonly used in conjunction with boosting and related gradient-type algorithms. Although consistency results have been established in some settings, such estimators are less well-understood than their analogues based on penalized regularization. In this paper, for a relatively broad class of loss functions and boosting algorithms (including L2-boost, LogitBoost and AdaBoost, among others), we exhibit a direct connection between the performance of a stopped iterate and the localized Gaussian complexity of the associated function class. This connection allows us to show that local fixed point analysis of Gaussian or Rademacher complexities, now standard in the analysis of penalized estimators, can be used to derive optimal stopping rules. We derive such stopping rules in detail for various kernel classes, and illustrate the correspondence of our theory with practice for Sobolev kernel classes., Comment: Compared to the nips version, this version includes results for the random design case and the proofs

We propose an alternative framework to existing setups for controlling false alarms when multiple A/B tests are run over time. This setup arises in many practical applications, e.g. when pharmaceutical companies test new treatment options against control pills for different diseases, or when internet companies test their default webpages versus various alternatives over time. Our framework proposes to replace a sequence of A/B tests by a sequence of best-arm MAB instances, which can be continuously monitored by the data scientist. When interleaving the MAB tests with an an online false discovery rate (FDR) algorithm, we can obtain the best of both worlds: low sample complexity and any time online FDR control. Our main contributions are: (i) to propose reasonable definitions of a null hypothesis for MAB instances; (ii) to demonstrate how one can derive an always-valid sequential p-value that allows continuous monitoring of each MAB test; and (iii) to show that using rejection thresholds of online-FDR algorithms as the confidence levels for the MAB algorithms results in both sample-optimality, high power and low FDR at any point in time. We run extensive simulations to verify our claims, and also report results on real data collected from the New Yorker Cartoon Caption contest., Comment: Published as a conference paper at NIPS 2017

The Hidden Markov Model (HMM) is one of the mainstays of statistical modeling of discrete time series, with applications including speech recognition, computational biology, computer vision and econometrics. Estimating an HMM from its observation process is often addressed via the Baum-Welch algorithm, which is known to be susceptible to local optima. In this paper, we first give a general characterization of the basin of attraction associated with any global optimum of the population likelihood. By exploiting this characterization, we provide non-asymptotic finite sample guarantees on the Baum-Welch updates, guaranteeing geometric convergence to a small ball of radius on the order of the minimax rate around a global optimum. As a concrete example, we prove a linear rate of convergence for a hidden Markov mixture of two isotropic Gaussians given a suitable mean separation and an initialization within a ball of large radius around (one of) the true parameters. To our knowledge, these are the first rigorous local convergence guarantees to global optima for the Baum-Welch algorithm in a setting where the likelihood function is nonconvex. We complement our theoretical results with thorough numerical simulations studying the convergence of the Baum-Welch algorithm and illustrating the accuracy of our predictions.

The paper considers the phase retrieval problem in N-dimensional complex vector spaces. It provides two sets of deterministic measurement vectors which guarantee signal recovery for all signals, excluding only a specific subspace and a union of subspaces, respectively. A stable analytic reconstruction procedure of low complexity is given. Additionally it is proven that signal recovery from these measurements can be solved exactly via a semidefinite program. A practical implementation with 4 deterministic diffraction patterns is provided and some numerical experiments with noisy measurements complement the analytic approach., Comment: Preprint accepted for publication in Sampling Theory in Signal and Image Processing -- Special issue on SampTa 2013

This paper considers the recovery of continuous signals in infinite dimensional spaces from the magnitude of their frequency samples. It proposes a sampling scheme which involves a combination of oversampling and modulations with complex exponentials. Sufficient conditions are given such that almost every signal with compact support can be reconstructed up to a unimodular constant using only its magnitude samples in the frequency domain. Finally it is shown that an average sampling rate of four times the Nyquist rate is enough to reconstruct almost every time-limited signal., Comment: Preprint accepted for publication in the Journal of Fourier Analysis and Applications

This paper considers the recovery of continuous time signals from the magnitude of its samples. It uses a combination of structured modulation and oversampling and provides sufficient conditions on the signal and the sampling system such that signal recovery is possible. In particular, it is shown that an average sampling rate of four times the Nyquist rate is sufficient to reconstruct a signal from its magnitude measurements., Comment: Submitted to SAMPTA 2013