Articles50
To our knowledge, the analysis of convergence rates for persistence diagrams estimation from noisy signals has predominantly relied on lifting signal estimation results through sup-norm (or other functional norm) stability theorems. We believe that moving forward from this approach can lead to considerable gains. We illustrate it in the setting of nonparametric regression. From a minimax perspective, we examine the inference of persistence diagrams (for the sublevel sets filtration). We show that for piecewise Hölder-continuous functions, with control over the reach of the set of discontinuities, taking the persistence diagram coming from a simple histogram estimator of the signal permits achieving the minimax rates known for Hölder-continuous functions. The key novelty lies in our use of algebraic stability instead of sup-norm stability, directly targeting the bottleneck distance through the underlying interleaving. This allows us to incorporate deformation retractions of sublevel sets to accommodate boundary discontinuities that cannot be handled by sup-norm based stability analyses.
We present skwdro, a Python library for training robust machine learning models. The library is based on distributionally robust optimization using Wasserstein distances, popular in optimal transport and machine learnings. The goal of the library is to make the training of robust models easier for a wide audience by proposing a wrapper for PyTorch modules, enabling model loss' robustification with minimal code changes. It comes along with scikit-learn compatible estimators for some popular objectives. The core of the implementation relies on an entropic smoothing of the original robust objective, in order to ensure maximal model flexibility. The library is available at https://github.com/iutzeler/skwdro and the documentation at https://skwdro.readthedocs.io
We study decentralized optimization over a network of agents, modeled as an undirected graph and operating without a central server. The objective is to minimize a composite function $f+r$, where $f$ is a (strongly) convex function representing the average of the agents' losses, and $r$ is a convex, extended-value function (regularizer). We introduce DCatalyst, a unified black-box framework that injects Nesterov-type acceleration into decentralized optimization algorithms. At its core, DCatalyst is an inexact, momentum-accelerated proximal scheme (outer loop) that seamlessly wraps around a given decentralized method (inner loop). We show that DCatalyst attains optimal (up to logarithmic factors) communication and computational complexity across a broad family of decentralized algorithms and problem instances. In particular, it delivers accelerated rates for problem classes that previously lacked accelerated decentralized methods, thereby broadening the effectiveness of decentralized methods. On the technical side, our framework introduces inexact estimating sequences--an extension of Nesterov's classical estimating sequences, tailored to decentralized, composite optimization. This construction systematically accommodates consensus errors and inexact solutions of local subproblems, addressing challenges that existing estimating-sequence-based analyses cannot handle while retaining a black-box, plug-and-play character.
In the framework of the FD (frequent directions) algorithm, we first develop two efficient algorithms for low-rank matrix approximations under the embedding matrices composed of the product of any SpEmb (sparse embedding) matrix and any standard Gaussian matrix, or any SpEmb matrix and any SRHT (subsampled randomized Hadamard transform) matrix. The theoretical results are also achieved based on the bounds of singular values of standard Gaussian matrices and the theoretical results for SpEmb and SRHT matrices. With a given Tucker-rank, we then obtain several efficient FD-based randomized variants of T-HOSVD (the truncated high-order singular value decomposition) and ST-HOSVD (sequentially T-HOSVD), which are two common algorithms for computing the approximate Tucker decomposition of any tensor with a given Tucker-rank. We also consider efficient FD-based randomized algorithms for computing the approximate TT (tensor-train) decomposition of any tensor with a given TT-rank. Finally, we illustrate the efficiency and accuracy of these algorithms using synthetic and real-world matrix (and tensor) data.
We consider the problem of density-ratio estimation using Bregman Divergence with Deep ReLU feedforward neural networks (BDD). We establish non-asymptotic error bounds for BDD density-ratio estimators, which are minimax optimal up to a logarithmic factor when the data distribution has finite support. As an application of our theoretical findings, we propose an estimator for the KL-divergence that is asymptotically normal, leveraging our convergence results for the deep density-ratio estimator and a data-splitting method. We also extend our results to cases with unbounded support and unbounded density ratios. Furthermore, we show that the BDD density-ratio estimator can mitigate the curse of dimensionality when data distributions are supported on an approximately low-dimensional manifold. Our results are applied to investigate the convergence properties of the telescoping density-ratio estimator proposed by Rhodes (2020). We provide sufficient conditions under which it achieves a lower error bound than a single-ratio estimator. Moreover, we conduct simulation studies to validate our main theoretical results and assess the performance of the BDD density-ratio estimator.
In the absence of explicit or tractable likelihoods, Bayesians often resort to approximate Bayesian computation (ABC) for inference. Our work bridges ABC with deep neural implicit samplers based on generative adversarial networks (GANs) and adversarial variational Bayes. Both ABC and GANs compare aspects of observed and fake data to simulate from posteriors and likelihoods, respectively. We develop a Bayesian GAN (B-GAN) sampler that directly targets the posterior by solving an adversarial optimization problem. B-GAN is driven by a deterministic mapping learned on the ABC reference by conditional GANs. Once the mapping has been trained, iid posterior samples are obtained by filtering noise at a negligible additional cost. We propose two post-processing local refinements using (1) data-driven proposals with importance reweighting, and (2) variational Bayes. We support our findings with frequentist-Bayesian results, showing that the typical total variation distance between the true and approximate posteriors converges to zero for certain neural network generators and discriminators. Our findings on simulated data show highly competitive performance relative to some of the most recent likelihood-free posterior simulators.
Motivated by understanding the behavior of the Alternating Mirror Descent (AMD) algorithm for bilinear zero-sum games, we study the discretization of continuous-time Hamiltonian flow via the symplectic Euler method. We provide a framework for analysis using results from Hamiltonian dynamics and symplectic numerical integrators, with an emphasis on the existence and properties of a conserved quantity, the modified Hamiltonian (MH), for the symplectic Euler method. We compute the MH in closed-form when the original Hamiltonian is a quadratic function, and show that it generally differs from the other conserved quantity known previously in the literature. We derive new error bounds on the MH when truncated at orders in the stepsize in terms of the number of iterations, $K$, and use these bounds to show an improved $\mathcal{O}(K^{1/5})$ total regret bound and an $\mathcal{O}(K^{-4/5})$ duality gap of the average iterates for AMD. Finally, we propose a conjecture which, if true, would imply that the total regret for AMD scales as $\mathcal{O}\left(K^{\varepsilon}\right)$ and the duality gap of the average iterates as $\mathcal{O}\left(K^{-1+\varepsilon}\right)$ for any $\varepsilon>0$, and we can take $\varepsilon=0$ upon certain convergence conditions for the MH.
We study reserve price optimization in multi-phase second price auctions, where the seller's prior actions affect the bidders' later valuations through a Markov Decision Process (MDP). Compared to the bandit setting in existing works, the setting in ours involves three challenges. First, from the seller's perspective, we need to efficiently explore the environment in the presence of potentially untruthful bidders who aim to manipulate the seller's policy. Second, we want to minimize the seller's revenue regret when the market noise distribution is unknown. Third, the seller's per-step revenue is an unknown, nonlinear random variable, and cannot even be directly observed from the environment but realized values. We propose a mechanism addressing all three challenges. To address the first challenge, we use a combination of a new technique named “buffer periods” and inspirations from Reinforcement Learning (RL) with low switching cost to limit bidders' surplus from untruthful bidding, thereby incentivizing approximately truthful bidding. The second one is tackled by a novel algorithm that removes the need for pure exploration when the market noise distribution is unknown. The third challenge is resolved by an extension of LSVI-UCB, where we use the auction's underlying structure to control the uncertainty of the revenue function. The three techniques culminate in the \underline{C}ontextual-\underline{L}SVI-\underline{U}CB-\underline{B}uffer (CLUB) algorithm which achieves $\tilde{\mathcal{O}}(H^{5/2}\sqrt{K})$ revenue regret, where $K$ is the number of episodes and $H$ is the length of each episode, when the market noise is known and $\tilde{\mathcal{O}}(H^{3}\sqrt{K})$ revenue regret when the noise is unknown with no assumptions on bidders' truthfulness.
Recent developments of stochastic optimization often suggest biased gradient estimators to improve either the robustness, communication efficiency or computational speed. Representative biased stochastic gradient methods (BSGMs) include Zeroth-order stochastic gradient descent (SGD), Clipped-SGD and SGD with delayed gradients. The practical success of BSGMs motivates a lot of convergence analysis to explain their impressive training behaviour. As a comparison, there is far less work on their generalization analysis, which is a central topic in modern machine learning. In this paper, we present the first framework to study the stability and generalization of BSGMs for convex and smooth problems. We introduce a generalized Lipschitz-type condition on gradient estimators and bias, under which we develop a rather general stability bound to show how the bias and the gradient estimators affect the stability. We apply our general result to develop the first stability bound for Zeroth-order SGD with reasonable step size sequences, and the first stability bound for Clipped-SGD. While our stability analysis is developed for general BSGMs, the resulting stability bounds for both Zeroth-order SGD and Clipped-SGD match those of SGD under appropriate smoothing/clipping parameters. We combine the stability and convergence analysis together, and derive excess risk bounds of order $O(1/\sqrt{n})$ for both Zeroth-order SGD and Clipped-SGD, where $n$ is the sample size.
Policy inference plays an essential role in the contextual bandit problem. In this paper, we use empirical likelihood to develop a Bayesian inference method for the joint analysis of multiple contextual bandit policies in finite sample regimes. The proposed inference method is robust to small sample sizes and is able to provide accurate uncertainty measurements for policy value evaluation. In addition, it allows for flexible inferences on policy comparison with full uncertainty quantification. We demonstrate the effectiveness of the proposed inference method using Monte Carlo simulations and its application to an adolescent body mass index data set.
Tensors, which give a faithful and effective representation to deliver the intrinsic structure of multi-dimensional data, play a crucial role in an increasing number of signal processing and machine learning problems. However, tensor data are often accompanied by arbitrary signal corruptions, including missing entries and sparse noise. A fundamental challenge is to reliably extract the meaningful information from corrupted tensor data in a statistically and computationally efficient manner. This paper develops a scaled gradient descent (ScaledGD) algorithm to directly estimate the tensor factors with tailored spectral initializations under the tensor-tensor product (t-product) and tensor singular value decomposition (t-SVD) framework. With tailored variants for tensor robust principal component analysis, (robust) tensor completion and tensor regression, we theoretically show that ScaledGD achieves linear convergence at a constant rate that is independent of the condition number of the ground truth low-rank tensor, while maintaining the low per-iteration cost of gradient descent. To the best of our knowledge, ScaledGD is the first algorithm that provably has such properties for low-rank tensor estimation with the t-SVD. Finally, numerical examples are provided to demonstrate the efficacy of ScaledGD in accelerating the convergence rate of ill-conditioned low-rank tensor estimation in a number of applications.
Variational inference (VI) has emerged as a popular method for approximate inference for high-dimensional Bayesian models. In this paper, we propose a novel VI method that extends the naive mean field via entropic regularization, referred to as $\Xi$-variational inference ($\Xi$-VI). $\Xi$-VI has a close connection to the entropic optimal transport problem and benefits from the computationally efficient Sinkhorn algorithm. We show that $\Xi$-variational posteriors effectively recover the true posterior dependency, where the likelihood function is downweighted by a regularization parameter. We analyze the role of dimensionality of the parameter space on the accuracy of $\Xi$-variational approximation and the computational complexity of computing the approximate distribution, providing a rough characterization of the statistical-computational trade-off in $\Xi$-VI, where higher statistical accuracy requires greater computational effort. We also investigate the frequentist properties of $\Xi$-VI and establish results on consistency, asymptotic normality, high-dimensional asymptotics, and algorithmic stability. We provide sufficient criteria for our algorithm to achieve polynomial-time convergence. Finally, we show the inferential benefits of using $\Xi$-VI over mean-field VI and other competing methods, such as normalizing flow, on simulated and real datasets.
We propose a nonlinear function-on-function regression model where both the covariate and the response are random functions. The nonlinear regression is carried out in two steps: we first construct Hilbert spaces to accommodate the functional covariate and the functional response, and then build a second-layer Hilbert space for the covariate to capture nonlinearity. The second-layer space is assumed to be a reproducing kernel Hilbert space, which is generated by a positive definite kernel determined by the inner product of the first-layer Hilbert space for $X$--this structure is known as the nested Hilbert spaces. We develop estimation procedures to implement the proposed method, which allows the functional data to be observed at different time points for different subjects. Furthermore, we establish the convergence rate of our estimator as well as the weak convergence of the predicted response in the Hilbert space. Numerical studies including both simulations and a data application are conducted to investigate the performance of our estimator in finite sample.
Attention mechanisms have revolutionized several domains of artificial intelligence, such as natural language processing and computer vision, by enabling models to selectively focus on relevant parts of the input data. While recent work has characterized the optimization dynamics of gradient descent (GD) in attention-based models and the structural properties of its preferred solutions, less is known about more general optimization algorithms such as mirror descent (MD). In this paper, we investigate the convergence properties and implicit biases of a family of MD algorithms tailored for softmax attention mechanisms, with the potential function chosen as the $p$-th power of the $\ell_p$-norm. Specifically, we show that these algorithms converge in direction to a generalized hard-margin SVM with an $\ell_p$-norm objective when applied to a classification problem using a softmax attention model. Notably, our theoretical results reveal that the convergence rate is comparable to that of traditional GD in simpler models, despite the highly nonlinear and nonconvex nature of the present problem. Additionally, we delve into the joint optimization dynamics of the key-query matrix and the decoder, establishing conditions under which this complex joint optimization converges to their respective hard-margin SVM solutions. Lastly, our numerical experiments on real data demonstrate that MD algorithms improve generalization over standard GD and excel in optimal token selection.
Local differential privacy has become a central topic in data privacy research, offering strong privacy guarantees by perturbing user data at the source and removing the need for a trusted curator. However, the noise introduced by local differential privacy often significantly reduces data utility. To address this issue, we reinterpret private learning under local differential privacy as a transfer learning problem, where the noisy data serve as the source domain and the unobserved clean data as the target. We propose novel techniques specifically designed for local differential privacy to improve classification performance without compromising privacy: (1) a noised binary feedback-based evaluation mechanism for estimating dataset utility; (2) model reversal, which salvages underperforming classifiers by inverting their decision boundaries; and (3) model averaging, which assigns weights to multiple reversed classifiers based on their estimated utility. We provide theoretical excess risk bounds under local differential privacy and demonstrate how our methods reduce this risk. Empirical results on both simulated and real-world datasets show substantial improvements in classification accuracy.
While advances in machine learning with satellite imagery (SatML) are facilitating environmental monitoring at a global scale, developing SatML models that are accurate and useful for local regions remains critical to understanding and acting on an ever-changing planet. As increasing attention and resources are being devoted to training SatML models with global data, it is important to understand when improvements in global models will make it easier to train or fine-tune models that are accurate in specific regions. To explore this question, we design the first study that explicitly contrasts local and global training paradigms for SatML, through a case study of tree canopy height (TCH) mapping in the Karingani Game Reserve, Mozambique. We find that recent advances in global TCH mapping do not necessarily translate to better local modeling abilities in our study region. Specifically, small models trained only with locally-collected data outperform published global TCH maps, and even outperform globally pretrained models that we fine-tune using local data. Analyzing these results further, we identify specific points of conflict and synergy between local and global modeling paradigms that can inform future research toward aligning local and global performance objectives in geospatial machine learning.
There has been increasing research attention on community detection in directed and bipartite networks. However, these studies often fail to consider the popularity of nodes in different communities, which is a common phenomenon in real-world networks. To address this issue, we propose a new probabilistic framework called the Two-Way Node Popularity Model (TNPM). The TNPM also accommodates edges from different distributions within a general sub-Gaussian family. We introduce the Delete-One-Method (DOM) for model fitting and community structure identification, and provide a comprehensive theoretical analysis with novel technical skills dealing with sub-Gaussian generalization. Additionally, we propose the Two-Stage Divided Cosine Algorithm (TSDC) to handle large-scale networks more efficiently. Our proposed methods offer multi-folded advantages in terms of estimation accuracy and computational efficiency, as demonstrated through extensive numerical studies. We apply our methods to two real-world applications, uncovering interesting findings.
In this paper, we introduce a data-augmented nonparametric noise contrastive estimation method to density estimation using deep neural networks. By leveraging the idea of contrastive learning, our density estimator exhibits efficiency with a one-step and simulation-free evaluation process, imposes no constraints on the neural network, and is shown to be consistent and asymptotically automatically normalized. A novel data augmentation procedure allows us to mitigate the influence of the choice of reference distribution on our method. Non-asymptotic upper bounds for the expected $L_{2}$-risk and the expected total variation distance have been established, which achieve minimax optimal rates. Moreover, our new method exhibits inherent adaptivity to low dimensional structures of data with a faster convergence rate under a compositional structure assumption. Numerical experiments show the competitiveness of our new method compared with the state-of-the-art nonparametric density estimation methods.
This study proposes and evaluates a novel Bayesian network classifier which can asymptotically estimate the true probability distribution of the class variable with the fewest class variable parameters among all structures for which the class variable has no parent. Moreover, to search for an optimal structure of the proposed classifier, we propose (1) a depth-first search based method and (2) an integer programming based method. The proposed methods are guaranteed to obtain the true probability distribution asymptotically while minimizing the number of class variable parameters. Comparative experiments using benchmark datasets demonstrate the effectiveness of the proposed method.
The present work aims at proving mathematically that a neural network inspired by biology can learn a classification task thanks to local transformations only. In this purpose, we propose a spiking neural network named CHANI (Correlation-based Hawkes Aggregation of Neurons with bio-Inspiration), whose neurons activity is modeled by Hawkes processes. Synaptic weights are updated thanks to an expert aggregation algorithm, providing a local and simple learning rule. We were able to prove that our network can learn on average and asymptotically. Moreover, we demonstrated that it automatically produces neuronal assemblies in the sense that the network can encode several classes and that a same neuron in the intermediate layers might be activated by more than one class, and we provided numerical simulations on synthetic datasets. This theoretical approach contrasts with the traditional empirical validation of biologically inspired networks and paves the way for understanding how local learning rules enable neurons to form assemblies able to represent complex concepts.
Text classification is the task of automatically assigning text documents correct labels from a predefined set of categories. In real-life (text) classification tasks, observations and misclassification costs are often unevenly distributed between the classes - known as the problem of imbalanced data. Synthetic oversampling is a popular approach to imbalanced classification. The idea is to generate synthetic observations in the minority class to balance the classes in the training set. Many general-purpose oversampling methods can be applied to text data; however, imbalanced text data poses a number of distinctive difficulties that stem from the unique nature of text compared to other domains. One such factor is that when the sample size of text increases, the sample vocabulary (i.e., feature space) is likely to grow as well. We introduce a novel Markov chain based text oversampling method. The transition probabilities are estimated from the minority class but also partly from the majority class, thus allowing the minority feature space to expand in oversampling. We evaluate our approach against prominent oversampling methods and show that our approach is able to produce highly competitive results against the other methods in several real data examples, especially when the imbalance is severe.
Additive models play an essential role in studying non-linear relationships. Despite many recent advances in estimation, there is a lack of methods and theories for inference in high-dimensional additive models, including confidence interval construction and hypothesis testing. Motivated by inference for non-linear treatment effects, we consider the high-dimensional additive model and make inferences for the function derivative. We propose a novel decorrelated local linear estimator and establish its asymptotic normality. The main novelty is the construction of the decorrelation weights, which is instrumental in reducing the error inherited from estimating the nuisance functions in the high-dimensional additive model. We construct the confidence interval for the function derivative and conduct the related hypothesis testing. We demonstrate our proposed method over large-scale simulation studies and apply it to identify non-linear effects in the motif regression problem. Our proposed method is implemented in the R package DLL available from CRAN.
The mean field variational Bayes (VB) algorithm implemented in Stan is relatively fast and efficient, making it feasible to produce model-estimated official statistics on a rapid timeline. Yet, while consistent point estimates of parameters are achieved for continuous data models, the mean field approximation often produces inaccurate uncertainty quantification to the extent that parameters are correlated a posteriori. In this paper, we propose a simulation procedure that calibrates uncertainty intervals for model parameters estimated under approximate algorithms to achieve nominal coverages. Our procedure detects and corrects biased estimation of both first and second moments of approximate marginal posterior distributions induced by any estimation algorithm that produces consistent first moments under specification of the correct model. The method generates replicate data sets using parameters estimated in an initial model run. The model is subsequently re-estimated on each replicate data set, and we use the empirical distribution over the re-samples to formulate calibrated confidence intervals of parameter estimates of the initial model run that are guaranteed to asymptotically achieve nominal coverage. We demonstrate the performance of our procedure in Monte Carlo simulation study and apply it to real data from the Current Employment Statistics survey.
Unsupervised feature selection has drawn wide attention in the era of big data, since it serves as a fundamental technique for dimensionality reduction. However, many existing unsupervised feature selection models and solution methods are primarily designed for practical applications, and often lack rigorous theoretical support, such as convergence guarantees. In this paper, we first establish a novel unsupervised feature selection model based on regularized minimization with nonnegative orthogonality constraints, which has advantages of embedding feature selection into the nonnegative spectral clustering and preventing overfitting. To solve the proposed model, we develop an effective inexact augmented Lagrangian multiplier method, in which the subproblems are addressed using a proximal alternating minimization approach. We rigorously prove the algorithm's sequence converges to a stationary point of the model. Extensive numerical experiments on popular datasets demonstrate the stability and robustness of our method. Moreover, comparative results show that our method outperforms some existing state-of-the-art methods in terms of clustering evaluation metrics. The code is available at https://github.com/liyan-amss/NOCRM_code.
The Ridgeless minimum $\ell_2$-norm interpolator in overparametrized linear regression has attracted considerable attention in recent years in both machine learning and statistics communities. While it seems to defy conventional wisdom that overfitting leads to poor prediction, recent theoretical research on its $\ell_2$-type risks reveals that its norm minimizing property induces an `implicit regularization' that helps prediction in spite of interpolation. This paper takes a further step that aims at understanding its precise stochastic behavior as a statistical estimator. Specifically, we characterize the distribution of the Ridgeless interpolator in high dimensions, in terms of a Ridge estimator in an associated Gaussian sequence model with positive regularization, which provides a precise quantification of the prescribed implicit regularization in the most general distributional sense. Our distributional characterizations hold for general non-Gaussian random designs and extend uniformly to positively regularized Ridge estimators. As a direct application, we obtain a complete characterization for a general class of weighted $\ell_q$ risks of the Ridge(less) estimators that are previously only known for $q=2$ by random matrix methods. These weighted $\ell_q$ risks not only include the standard prediction and estimation errors, but also include the non-standard covariate shift settings. Our uniform characterizations further reveal a surprising feature of the commonly used generalized and $k$-fold cross-validation schemes: tuning the estimated $\ell_2$ prediction risk by these methods alone lead to simultaneous optimal $\ell_2$ in-sample, prediction and estimation risks, as well as the optimal length of debiased confidence intervals.
In recent work concerned with the approximation and expressive powers of deep neural networks, Daubechies, DeVore, Foucart, Hanin, and Petrova introduced a system of piecewise linear functions, which can be easily reproduced by artificial neural networks with the ReLU activation function, and showed that it forms a Riesz basis of $L_2([0, 1])$. Their work was subsequently generalized to the multivariate setting by Schneider and Vybíral. In the work at hand, we show that this system serves as a Riesz basis also for Sobolev spaces $W^s([0,1]^d)$ and Barron classes ${\mathbb B}^s([0,1]^d)$ with smoothness $0\lt s\lt 1$. We apply this fact to re-prove some recent results on the approximation of functions from these classes by deep neural networks. Our proof method avoids using local approximations and also allows us to track the implicit constants as well as to show that we can avoid the curse of dimension. Moreover, we also study how well one can approximate Sobolev and Barron functions by neural networks if only function values are known.
Infinitely wide or deep neural networks (NNs) with independent and identically distributed (i.i.d.) parameters have been shown to be equivalent to Gaussian processes. Because of the favorable properties of Gaussian processes, this equivalence is commonly employed to analyze neural networks and has led to various breakthroughs over the years. However, neural networks and Gaussian processes are equivalent only in the limit; in the finite case there are currently no methods available to approximate a trained neural network with a Gaussian model with bounds on the approximation error. In this work, we present an algorithmic framework to approximate a neural network of finite width and depth, and with not necessarily i.i.d. parameters, with a mixture of Gaussian processes with bounds on the approximation error. In particular, we consider the Wasserstein distance to quantify the closeness between probabilistic models and, by relying on tools from optimal transport and Gaussian processes, we iteratively approximate the output distribution of each layer of the neural network as a mixture of Gaussian processes. Crucially, for any NN and $\epsilon >0$ our approach is able to return a mixture of Gaussian processes that is $\epsilon$-close to the NN at a finite set of input points. Furthermore, we rely on the differentiability of the resulting error bound to show how our approach can be employed to tune the parameters of a NN to mimic the functional behavior of a given Gaussian process, e.g., for prior selection in the context of Bayesian inference. We empirically investigate the effectiveness of our results on both regression and classification problems with various neural network architectures. Our experiments highlight how our results can represent an important step towards understanding neural network predictions and formally quantifying their uncertainty.
MALA is a popular gradient-based Markov chain Monte Carlo method to access the Gibbs-posterior distribution. Stochastic MALA (sMALA) scales to large data sets, but changes the target distribution from the Gibbs-posterior to a surrogate posterior which only exploits a reduced sample size. We introduce a corrected stochastic MALA (csMALA) with a simple correction term for which distance between the resulting surrogate posterior and the original Gibbs-posterior decreases in the full sample size while retaining scalability. In a nonparametric regression model, we prove a PAC-Bayes oracle inequality for the surrogate posterior. Uncertainties can be quantified by sampling from the surrogate posterior. Focusing on Bayesian neural networks, we analyze the diameter and coverage of credible balls for shallow neural networks and we show optimal contraction rates for deep neural networks. Our credibility result is independent of the correction and can also be applied to the standard Gibbs-posterior. A simulation study in a high-dimensional parameter space demonstrates that an estimator drawn from csMALA based on its surrogate Gibbs-posterior indeed exhibits these advantages in practice.
We revisit the sequential variants of linear regression with the squared loss, classification problems with hinge loss, and logistic regression, all characterized by unbounded losses in the setup where no assumptions are made on the magnitude of design vectors and the norm of the optimal vector of parameters. The key distinction from existing results lies in our assumption that the set of design vectors is known in advance (though their order is not), a setup sometimes referred to as transductive online learning. While this assumption might seem similar to fixed design regression or denoising, we demonstrate that the sequential nature of our algorithms allows us to convert our bounds into statistical ones with random design without making any additional assumptions about the distribution of the design vectors-an impossibility for standard denoising results. Our key tools are based on the exponential weights algorithm with carefully chosen transductive (design-dependent) priors, which exploit the full horizon of the design vectors, as well as additional aggregation tools that address the possibly unbounded norm of the vector of the optimal solution. Our classification regret bounds have a feature that is only attributed to bounded losses in the literature: they depend solely on the dimension of the parameter space and on the number of rounds, independent of the design vectors or the norm of the optimal solution. For linear regression with squared loss, we further extend our analysis to the sparse case, providing sparsity regret bounds that depend additionally only on the magnitude of the response variables. We argue that these improved bounds are specific to the transductive setting and unattainable in the worst-case sequential setup. Our algorithms, in several cases, have polynomial-time approximations and reduce to sampling with respect to log-concave measures instead of aggregating over hard-to-construct epsilon-covers of classes.
The Transformer model is widely used in various application areas of machine learning, such as natural language processing. This paper investigates the approximation of the Hölder continuous function class $\mathcal{H}_{Q}^{\beta}\left([0,1]^{d\times n},\mathbb{R}^{d\times n}\right)$ by Transformers and constructs several Transformers that can overcome the curse of dimensionality. These Transformers consist of one self-attention layer with one head and the softmax function as the activation function, along with several feedforward layers. For example, to achieve an approximation accuracy of $\epsilon$, if the activation functions of the feedforward layers in the Transformer are ReLU and floor, only $\mathcal{O}\left(\log\frac{1}{\epsilon}\right)$ layers of feedforward layers are needed, with widths of these layers not exceeding $\mathcal{O}\left(\frac{1}{\epsilon^{2/\beta}}\log\frac{1}{\epsilon}\right)$. If other activation functions are allowed in the feedforward layers, the width of the feedforward layers can be further reduced to a constant. These results demonstrate that Transformers have a strong expressive capability. The construction in this paper is based on the Kolmogorov-Arnold Superposition Theorem and does not require the concept of contextual mapping, hence our proof is more intuitively clear compared to previous Transformer approximation works. Additionally, the translation technique proposed in this paper helps to apply the previous approximation results of feedforward neural networks to Transformer research.
Causal questions often arise in settings where data are hierarchical: subunits are nested within units. Consider students in schools, cells in patients, or cities in states. In these settings, unit-level variables (e.g., a school's budget) may affect subunit-level outcomes (e.g., student test scores), and subunit-level characteristics may aggregate to influence unit-level outcomes. In this paper, we show how to analyze hierarchical data for causal inference. We introduce hierarchical causal models, which extend structural causal models and graphical models by incorporating inner plates to represent nested data structures. We develop a graphical identification technique for these models that generalizes do-calculus. We show that hierarchical data can enable causal identification even when it would be impossible with non-hierarchical data--for example, when only unit-level summaries are available. We develop estimation strategies, including using hierarchical Bayesian models. We illustrate our results in simulation and through a reanalysis of the classic "eight schools" study.
Understanding the generalization and optimization of neural networks is a longstanding problem in modern learning theory. The prior analysis often leads to risk bounds of order $1/\sqrt{n}$ for ReLU networks, where $n$ is the sample size. In this paper, we present a general optimization and generalization analysis for gradient descent applied to shallow ReLU networks. We develop convergence rates of the order $1/T$ for gradient descent with $T$ iterations, and show that the gradient descent iterates fall inside local balls around either an initialization point or a reference point. Then we develop improved Rademacher complexity estimates by using the activation pattern of the ReLU function in these local balls. We apply our general result to NTK-separable data with a margin $\gamma$, and develop an almost optimal risk bound of the order $1/(n\gamma^2)$ for the ReLU network with a polylogarithmic width.
Hallucinations, defined as instances where Large Language Models (LLMs) generate false or misleading content, pose a significant challenge that impacts the safety and trust of downstream applications. We introduce UQLM, a Python package for LLM hallucination detection using state-of-the-art uncertainty quantification (UQ) techniques. This toolkit offers a suite of UQ-based scorers that compute response-level confidence scores ranging from 0 to 1. This library provides an off-the-shelf solution for UQ-based hallucination detection that can be easily integrated to enhance the reliability of LLM outputs.
The task of causal representation learning aims to uncover latent higher-level causal variables that affect lower-level observations. Identifying the true latent causal variables from observed data, while allowing instantaneous causal relations among latent variables, remains a challenge, however. To this end, we start with the analysis of three intrinsic indeterminacies in identifying latent variables from observations: transitivity, permutation indeterminacy, and scaling indeterminacy. We find that transitivity acts as a key role in impeding the identifiability of latent causal variables. To address the unidentifiable issue due to transitivity, we introduce a novel identifiability condition where the underlying latent causal model satisfies a linear-Gaussian model, in which the causal coefficients and the distribution of Gaussian noise are modulated by an additional observed variable. Under certain assumptions, including the existence of a reference condition under which latent causal influences vanish, we can show that the latent causal variables can be identified up to trivial permutation and scaling, and that partial identifiability results can still be obtained when this reference condition is violated for a subset of latent variables. Furthermore, based on these theoretical results, we propose a novel method, termed Structural caUsAl Variational autoEncoder (SuaVE), which directly learns causal representations and causal relationships among them, together with the mapping from the latent causal variables to the observed ones. Experimental results on synthetic and real data demonstrate the identifiability and consistency results and the efficacy of SuaVE in learning causal representations.
Heterogeneous auxiliary information commonly arises in big data due to diverse study settings and privacy constraints. Excluding such indirect evidence often results in a substantial loss of statistical inference efficiency. This article proposes a novel framework for integrating a mixture of individual-level data and multiple external heterogeneous summary statistics by multiplying likelihood functions and confidence densities. Theoretically, we show that the proposed method possesses desirable properties and can achieve statistical efficiency comparable to that of the individual participant data (IPD) estimator, which uses all available individual-level data. Furthermore, we develop a communication-efficient distributed inference procedure for massive datasets with heterogeneous auxiliary information. We demonstrate that the proposed iterative algorithm achieves linear convergence under general conditions or generalized linear models. Finally, extensive simulations and real data applications are conducted to illustrate the performance of the proposed methods.
Bayesian hierarchical modeling is a natural framework to effectively integrate data and borrow information across groups. In this paper, we address problems related to density estimation and identifying clusters across related groups, by proposing a hierarchical Bayesian approach that incorporates additional covariate information. To achieve flexibility, our approach builds on ideas from Bayesian nonparametrics, combining the hierarchical Dirichlet process with dependent Dirichlet processes. The proposed model is widely applicable, accommodating multiple and mixed covariate types through appropriate kernel functions as well as different output types through suitable component-specific likelihoods. This extends our ability to discern the relationship between covariates and clusters, while also effectively borrowing information and quantifying differences across groups. By employing a data augmentation trick, we are able to tackle the intractable normalized weights and construct a Markov chain Monte Carlo algorithm for posterior inference. The proposed method is illustrated on simulated data and two real data sets on single-cell RNA sequencing (scRNA-seq) and calcium imaging. For scRNA-seq data, we show that the incorporation of cell dynamics facilitates the discovery of additional cell subgroups. On calcium imaging data, our method identifies interpretable clusters of time frames with similar neural activity, aligning with the observed behavior of the animal.
We propose a novel method for estimating heterogeneous treatment effects based on the fused lasso. By first ordering samples based on the propensity or prognostic score, we match units from the treatment and control groups. We then run the fused lasso to obtain piecewise constant treatment effects with respect to the ordering defined by the score. Similar to the existing methods based on discretizing the score, our methods yield interpretable subgroup effects. However, existing methods fixed the subgroup a priori, but our causal fused lasso forms data-adaptive subgroups. We show that the estimator consistently estimates the treatment effects conditional on the score under very general conditions on the covariates and treatment. We demonstrate the performance of our procedure using extensive experiments that show that it can be interpretable and competitive with state-of-the-art methods.
For scientific machine learning tasks with a lot of custom code, picking the right Automatic Differentiation (AD) system matters. Our Julia package DifferentiationInterface.jl provides a common frontend to a dozen AD backends, unlocking easy comparison and modular development. In particular, its built-in preparation mechanism leverages the strengths of each backend by amortizing one-time computations. This is key to enabling sophisticated features like sparsity handling without putting additional burdens on the user.
This paper proposes a sparse regression method that continuously interpolates between Forward Stepwise selection (FS) and the LASSO. When tuned appropriately, our solutions are much sparser than typical LASSO fits but, unlike FS fits, benefit from the stabilizing effect of shrinkage. Our method, Adaptive Forward Stepwise Regression (AFS) addresses the need for sparser models with shrinkage. We show its connection with boosting via a soft-thresholding viewpoint and demonstrate the ease of adapting the method to classification tasks. In both simulations and real data, our method has lower mean squared error and fewer selected features across multiple settings compared to popular sparse modeling procedures.
In recent years, diffusion models, and more generally score-based deep generative models, have achieved remarkable success in various applications, including image and audio generation. In this paper, we view diffusion models as an implicit approach to nonparametric density estimation and study them within a statistical framework to analyze their surprising performance. A key challenge in high-dimensional statistical inference is leveraging low-dimensional structures inherent in the data to mitigate the curse of dimensionality. We assume that the underlying density exhibits a low-dimensional structure by factorizing into low-dimensional components, a property common in examples such as Bayesian networks and Markov random fields. Under suitable assumptions, we demonstrate that an implicit density estimator constructed from diffusion models adapts to the factorization structure and achieves the minimax optimal rate with respect to the total variation distance. In constructing the estimator, we design a sparse weight-sharing neural network architecture, where sparsity and weight-sharing are key features of practical architectures such as convolutional neural networks and recurrent neural networks.
Modern machine learning methods and the availability of large-scale data have significantly advanced our ability to predict target quantities from large sets of covariates. However, these methods often struggle under distributional shifts, particularly in the presence of hidden confounding. While the impact of hidden confounding is well-studied in causal effect estimation, e.g., instrumental variables, its implications for prediction tasks under shifting distributions remain underexplored. This work addresses this gap by introducing a strong notion of invariance that, unlike existing weaker notions, allows for distribution generalization even in the presence of nonlinear, non-identifiable structural functions. Central to this framework is the Boosted Control Function (BCF), a novel, identifiable target of inference that satisfies the proposed strong invariance notion and is provably worst-case optimal under distributional shifts. The theoretical foundation of our work lies in Simultaneous Equation Models for Distribution Generalization (SIMDGs), which bridge machine learning with econometrics by describing data-generating processes under distributional shifts. To put these insights into practice, we propose the ControlTwicing algorithm to estimate the BCF using nonparametric machine-learning techniques and study its generalization performance on synthetic and real-world datasets compared to robust and empirical risk minimization approaches.
We study treatment effect estimation with functional treatments where the average potential outcome functional is a function of functions, in contrast to continuous treatment effect estimation where the target is a function of real numbers. By considering a flexible scalar-on-function marginal structural model, a weight-modified kernel ridge regression (WMKRR) is adopted for estimation. The weights are constructed by directly minimizing the uniform balancing error resulting from a decomposition of the WMKRR estimator, instead of being estimated under a particular treatment selection model. Despite the complex structure of the uniform balancing error derived under WMKRR, finite-dimensional convex algorithms can be applied to efficiently solve for the proposed weights thanks to a representer theorem. The optimal convergence rate is shown to be attainable by the proposed WMKRR estimator without any smoothness assumption on the true weight function. Corresponding empirical performance is demonstrated by a simulation study and a real data application.
We present LazyDINO, a transport map variational inference method for fast, scalable, and efficiently amortized solutions of high-dimensional nonlinear Bayesian inverse problems with expensive parameter-to-observable (PtO) maps. Our method consists of an offline phase, in which we construct a derivative-informed neural surrogate of the PtO map using joint samples of the PtO map and its Jacobian as training data. During the online phase, when given observational data, we rapidly approximate the posterior using surrogate-driven training of a lazy map, i.e., a structure-exploiting transport map with low-dimensional nonlinearity. Our surrogate construction is optimized for amortized Bayesian inversion using lazy map variational inference. We show that (i) the derivative-based reduced basis architecture minimizes an upper bound on the expected error in surrogate posterior approximation, and (ii) the derivative-informed surrogate training minimizes the expected error due to surrogate-driven variational inference. Our numerical results demonstrate that LazyDINO is highly efficient in cost amortization for Bayesian inversion. We observe a reduction of one to two orders of magnitude in offline cost for accurate online posterior approximation, compared to amortized simulation-based inference via conditional transport and to conventional surrogate-driven transport. In particular, LazyDINO consistently outperforms Laplace approximation using fewer than 1000 offline PtO map evaluations, while competing methods struggle and sometimes fail at 16,000 evaluations.
Training deep learning neural networks often requires massive amounts of computational ressources. We propose to sequentially monitor network predictions to trigger retraining only if the predictions are no longer valid. This can reduce drastically computational costs and opens a door to green deep learning. Our approach is based on the relationship to projected second moments monitoring, a problem also arising in other areas such as computational finance. Various open-end as well as closed-end monitoring rules are studied under mild assumptions on the training sample and the observations of the monitoring period. The results allow for high-dimensional non-stationary time series data and thus, especially, non-i.i.d. training data. Asymptotics is based on Gaussian approximations of projected partial sums allowing for an estimated projection vector. Estimation of projection vectors is studied both for classical non-$\ell_0$-sparsity as well as under sparsity. For the case that the optimal projection depends on the unknown covariance matrix, hard- and soft-thresholded estimators are studied. The method is analyzed by simulations and supported by synthetic data experiments.
Online learning is an inferential paradigm in which parameters are updated incrementally from sequentially available data, in contrast to batch learning, where the entire dataset is processed at once. In this paper, we assume that mini-batches from the full dataset become available sequentially. The Bayesian framework, which updates beliefs about unknown parameters after observing each mini-batch, is naturally suited for online learning. At each step, we update the posterior distribution using the current prior and new observations, with the updated posterior serving as the prior for the next step. However, this recursive Bayesian updating is rarely computationally tractable unless the model and prior are conjugate. When the model is regular, the updated posterior can be approximated by a normal distribution, as justified by the Bernstein-von Mises theorem. We adopt a variational approximation at each step and investigate the frequentist properties of the final posterior obtained through this sequential procedure. Under mild assumptions, we show that the accumulated approximation error becomes negligible once the mini-batch size exceeds a threshold depending on the parameter dimension. As a result, the sequentially updated posterior is asymptotically indistinguishable from the full posterior.
Complex-valued neural networks potentially possess better representations and performance than real-valued counterparts when dealing with some complicated tasks such as acoustic analysis, radar image classification, etc. Despite empirical successes, it remains unknown theoretically when and to what extent complex-valued neural networks outperform real-valued ones. We take one step in this direction by comparing the learnability of real-valued neurons and complex-valued neurons via gradient descent. We theoretically show that a complex-valued neuron can learn functions expressed by any one real-valued neuron and any one complex-valued neuron with convergence rates $O(t^{-3})$ and $O(t^{-1})$ where $t$ is the iteration index of gradient descent, respectively, whereas a two-layer real-valued neural network with finite width cannot learn a single non-degenerate complex-valued neuron. We prove that a complex-valued neuron learns a real-valued neuron with rate $\Omega (t^{-3})$, exponentially slower than the linear convergence rate of learning one real-valued neuron using a real-valued neuron. We then reparameterize the phase parameter of the complex-valued neuron and prove that a reparameterized complex-valued neuron can efficiently learn a real-valued neuron with a linear convergence rate. We further verify and extend these results via simulation experiments in more general settings.
In good arm identification (GAI), the goal is to identify one arm whose average performance exceeds a given threshold, referred to as a good arm, if it exists. Few works have studied GAI in the fixed-budget setting when the sampling budget is fixed beforehand, or in the anytime setting, when a recommendation can be asked at any time. We propose APGAI, an anytime and parameter-free sampling rule for GAI in stochastic bandits. APGAI can be straightforwardly used in fixed-confidence and fixed-budget settings. First, we derive upper bounds on its probability of error at any time. They show that adaptive strategies can be more efficient in detecting the absence of good arms than uniform sampling in several diverse instances. Second, when APGAI is combined with a stopping rule, we prove upper bounds on the expected sampling complexity, holding at any confidence level. Finally, we show the good empirical performance of APGAI on synthetic and real-world data. Our work offers an extensive overview of the GAI problem in all settings.
Block majorization-minimization (BMM) is a simple iterative algorithm for nonconvex optimization that sequentially minimizes a majorizing surrogate of the objective function in each block coordinate while the other block coordinates are held fixed. We consider a family of BMM algorithms for minimizing nonsmooth nonconvex objectives, where each parameter block is constrained within a subset of a Riemannian manifold. We establish that this algorithm converges asymptotically to the set of stationary points, and attains an $\epsilon$-stationary point within $\widetilde{O}(\epsilon^{-2})$ iterations. In particular, the assumptions for our complexity results are completely Euclidean when the underlying manifold is a product of Euclidean or Stiefel manifolds, although our analysis makes explicit use of the Riemannian geometry. Our general analysis applies to a wide range of algorithms with Riemannian constraints: Riemannian MM, block projected gradient descent, Bures-JKO scheme for Wasserstein variational inference, optimistic likelihood estimation, geodesically constrained subspace tracking, robust PCA, and Riemannian CP-dictionary-learning. We experimentally validate that our algorithm converges faster than standard Euclidean algorithms applied to the Riemannian setting.
Finding the parameters of a latent variable causal model is central to causal inference and causal identification. In this article, we show that existing graphical structures that are used in causal inference are not stable under marginalization of Gaussian Bayesian networks, and present a graphical structure that faithfully represents margins of Gaussian Bayesian networks. We present the first duality between parameter optimization of a latent variable model and training a feed-forward neural network in the parameter space of the assumed family of distributions. Based on this observation, we develop an algorithm for parameter optimization of these graphical structures using the observational distribution. Then, we provide conditions for causal effect identifiability in the Gaussian setting. We propose a meta-algorithm that checks whether a causal effect is identifiable or not. Moreover, we lay a grounding for generalizing the duality between a neural network and a causal model from the Gaussian to other distributions.
Predicting future time-to-event outcomes is a foundational task in statistical learning. While various methods exist for generating point predictions, quantifying the associated uncertainties poses a more substantial challenge. In this study, we introduce an innovative approach specifically designed to address this challenge, accommodating dynamic predictors that may manifest as stochastic processes. Our investigation harnesses the forward intensity function in a novel way, providing a fresh perspective on this intricate problem. The framework we propose demonstrates remarkable computational efficiency, enabling efficient analyses of large-scale investigations. We validate its soundness with theoretical guarantees, and our in-depth analysis establishes the weak convergence of function-valued parameter estimations. We illustrate the effectiveness of our framework with two comprehensive real examples and extensive simulation studies.