Daily Papers

Random forests is a common non-parametric regression technique which performs well for mixed-type data and irrelevant covariates, while being robust to monotonic variable transformations. Existing random forest implementations target regression or classification. We introduce the RFCDE package for fitting random forest models optimized for nonparametric conditional density estimation, including joint densities for multiple responses. This enables analysis of conditional probability distributions which is useful for propagating uncertainty and of joint distributions that describe relationships between multiple responses and covariates. RFCDE is released under the MIT open-source license and can be accessed at https://github.com/tpospisi/rfcde . Both R and Python versions, which call a common C++ library, are available.

While visual imitation learning offers one of the most effective ways of learning from visual demonstrations, generalizing from them requires either hundreds of diverse demonstrations, task specific priors, or large, hard-to-train parametric models. One reason such complexities arise is because standard visual imitation frameworks try to solve two coupled problems at once: learning a succinct but good representation from the diverse visual data, while simultaneously learning to associate the demonstrated actions with such representations. Such joint learning causes an interdependence between these two problems, which often results in needing large amounts of demonstrations for learning. To address this challenge, we instead propose to decouple representation learning from behavior learning for visual imitation. First, we learn a visual representation encoder from offline data using standard supervised and self-supervised learning methods. Once the representations are trained, we use non-parametric Locally Weighted Regression to predict the actions. We experimentally show that this simple decoupling improves the performance of visual imitation models on both offline demonstration datasets and real-robot door opening compared to prior work in visual imitation. All of our generated data, code, and robot videos are publicly available at https://jyopari.github.io/VINN/.

Social and collaborative platforms emit multivariate time-series traces in which early interactions-such as views, likes, or downloads-are followed, sometimes months or years later, by higher impact like citations, sales, or reviews. We formalize this setting as Lead-Lag Forecasting (LLF): given an early usage channel (the lead), predict a correlated but temporally shifted outcome channel (the lag). Despite the ubiquity of such patterns, LLF has not been treated as a unified forecasting problem within the time-series community, largely due to the absence of standardized datasets. To anchor research in LLF, here we present two high-volume benchmark datasets-arXiv (accesses -> citations of 2.3M papers) and GitHub (pushes/stars -> forks of 3M repositories)-and outline additional domains with analogous lead-lag dynamics, including Wikipedia (page views -> edits), Spotify (streams -> concert attendance), e-commerce (click-throughs -> purchases), and LinkedIn profile (views -> messages). Our datasets provide ideal testbeds for lead-lag forecasting, by capturing long-horizon dynamics across years, spanning the full spectrum of outcomes, and avoiding survivorship bias in sampling. We documented all technical details of data curation and cleaning, verified the presence of lead-lag dynamics through statistical and classification tests, and benchmarked parametric and non-parametric baselines for regression. Our study establishes LLF as a novel forecasting paradigm and lays an empirical foundation for its systematic exploration in social and usage data. Our data portal with downloads and documentation is available at https://lead-lag-forecasting.github.io/.

We address the computational challenges of solving parametric PDEs with non parametrized geometric variations and non-reducible problems, such as those involving shocks and discontinuities of variable positions. Traditional dimensionality reduction methods like POD struggle with these scenarios due to slowly decaying Kolmogorov widths. To overcome this, we propose a novel non-linear dimensionality reduction technique to reduce the required modes for representation. The non-linear reduction is obtained through a POD after applying a transformation on the fields, which we call optimal mappings, and is a solution to an optimization problem in infinite dimension. The proposed learning framework combines morphing techniques, non-linear dimensionality reduction, and Gaussian Process Regression (GPR). The problem is reformulated on a reference geometry before applying the dimensionality reduction. Our method learns both the optimal mapping, and the solution fields, using a series of GPR models, enabling efficient and accurate modeling of complex parametric PDEs with geometrical variability. The results obtained concur with current state-of-the-art models. We mainly compare our method with the winning solution of the ML4CFD NeurIPS 2024 competition.

To investigate whether the pleurae, airways and vessels surrounding a nodule on non-contrast computed tomography (CT) can discriminate benign and malignant pulmonary nodules. The LIDC-IDRI dataset, one of the largest publicly available CT database, was exploited for study. A total of 1556 nodules from 694 patients were involved in statistical analysis, where nodules with average scorings <3 and >3 were respectively denoted as benign and malignant. Besides, 339 nodules from 113 patients with diagnosis ground-truth were independently evaluated. Computer algorithms were developed to segment pulmonary structures and quantify the distances to pleural surface, airways and vessels, as well as the counting number and normalized volume of airways and vessels near a nodule. Odds ratio (OR) and Chi-square (\chi^2) testing were performed to demonstrate the correlation between features of surrounding structures and nodule malignancy. A non-parametric receiver operating characteristic (ROC) analysis was conducted in logistic regression to evaluate discrimination ability of each structure. For benign and malignant groups, the average distances from nodules to pleural surface, airways and vessels are respectively (6.56, 5.19), (37.08, 26.43) and (1.42, 1.07) mm. The correlation between nodules and the counting number of airways and vessels that contact or project towards nodules are respectively (OR=22.96, \chi^2=105.04) and (OR=7.06, \chi^2=290.11). The correlation between nodules and the volume of airways and vessels are (OR=9.19, \chi^2=159.02) and (OR=2.29, \chi^2=55.89). The areas-under-curves (AUCs) for pleurae, airways and vessels are respectively 0.5202, 0.6943 and 0.6529. Our results show that malignant nodules are often surrounded by more pulmonary structures compared with benign ones, suggesting that features of these structures could be viewed as lung cancer biomarkers.

Accurate whole-body multi-person pose estimation and tracking is an important yet challenging topic in computer vision. To capture the subtle actions of humans for complex behavior analysis, whole-body pose estimation including the face, body, hand and foot is essential over conventional body-only pose estimation. In this paper, we present AlphaPose, a system that can perform accurate whole-body pose estimation and tracking jointly while running in realtime. To this end, we propose several new techniques: Symmetric Integral Keypoint Regression (SIKR) for fast and fine localization, Parametric Pose Non-Maximum-Suppression (P-NMS) for eliminating redundant human detections and Pose Aware Identity Embedding for jointly pose estimation and tracking. During training, we resort to Part-Guided Proposal Generator (PGPG) and multi-domain knowledge distillation to further improve the accuracy. Our method is able to localize whole-body keypoints accurately and tracks humans simultaneously given inaccurate bounding boxes and redundant detections. We show a significant improvement over current state-of-the-art methods in both speed and accuracy on COCO-wholebody, COCO, PoseTrack, and our proposed Halpe-FullBody pose estimation dataset. Our model, source codes and dataset are made publicly available at https://github.com/MVIG-SJTU/AlphaPose.

The traditional kernel density estimator of an unknown density is by construction completely nonparametric, in the sense that it has no preferences and will work reasonably well for all shapes. The present paper develops a class of semiparametric methods that are designed to work better than the kernel estimator in a broad nonparametric neighbourhood of a given parametric class of densities, for example the normal, while not losing much in precision when the true density is far from the parametric class. The idea is to multiply an initial parametric density estimate with a kernel type estimate of the necessary correction factor. This works well in cases where the correction factor function is less rough than the original density itself. Extensive comparisons with the kernel estimator are carried out, including exact analysis for the class of all normal mixtures. The new method, with a normal start, wins quite often, even in many cases where the true density is far from normal. Procedures for choosing the smoothing parameter of the estimator are also discussed. The new estimator should be particularly useful in higher dimensions, where the usual nonparametric methods have problems. The idea is also spelled out for nonparametric regression.

Variational inference is becoming more and more popular for approximating intractable posterior distributions in Bayesian statistics and machine learning. Meanwhile, a few recent works have provided theoretical justification and new insights on deep neural networks for estimating smooth functions in usual settings such as nonparametric regression. In this paper, we show that variational inference for sparse deep learning retains the same generalization properties than exact Bayesian inference. In particular, we highlight the connection between estimation and approximation theories via the classical bias-variance trade-off and show that it leads to near-minimax rates of convergence for H\"older smooth functions. Additionally, we show that the model selection framework over the neural network architecture via ELBO maximization does not overfit and adaptively achieves the optimal rate of convergence.

Nonlinear sufficient dimension reductionlibing_generalSDR, which constructs nonlinear low-dimensional representations to summarize essential features of high-dimensional data, is an important branch of representation learning. However, most existing methods are not applicable when the response variables are complex non-Euclidean random objects, which are frequently encountered in many recent statistical applications. In this paper, we introduce a new statistical dependence measure termed Fr\'echet Cumulative Covariance (FCCov) and develop a novel nonlinear SDR framework based on FCCov. Our approach is not only applicable to complex non-Euclidean data, but also exhibits robustness against outliers. We further incorporate Feedforward Neural Networks (FNNs) and Convolutional Neural Networks (CNNs) to estimate nonlinear sufficient directions in the sample level. Theoretically, we prove that our method with squared Frobenius norm regularization achieves unbiasedness at the sigma-field level. Furthermore, we establish non-asymptotic convergence rates for our estimators based on FNNs and ResNet-type CNNs, which match the minimax rate of nonparametric regression up to logarithmic factors. Intensive simulation studies verify the performance of our methods in both Euclidean and non-Euclidean settings. We apply our method to facial expression recognition datasets and the results underscore more realistic and broader applicability of our proposal.

We propose a penalized nonparametric approach to estimating the quantile regression process (QRP) in a nonseparable model using rectifier quadratic unit (ReQU) activated deep neural networks and introduce a novel penalty function to enforce non-crossing of quantile regression curves. We establish the non-asymptotic excess risk bounds for the estimated QRP and derive the mean integrated squared error for the estimated QRP under mild smoothness and regularity conditions. To establish these non-asymptotic risk and estimation error bounds, we also develop a new error bound for approximating C^s smooth functions with s >0 and their derivatives using ReQU activated neural networks. This is a new approximation result for ReQU networks and is of independent interest and may be useful in other problems. Our numerical experiments demonstrate that the proposed method is competitive with or outperforms two existing methods, including methods using reproducing kernels and random forests, for nonparametric quantile regression.

Standard methods for detecting discontinuities in conditional means are not applicable to outcomes that are complex, non-Euclidean objects like distributions, networks, or covariance matrices. This article develops a nonparametric test for jumps in conditional means when outcomes lie in a non-Euclidean metric space. Using local Fr\'echet regressionx2014which generalizes standard regression to metric-space valued datax2014the method estimates a mean path on either side of a candidate cutoff, extending existing k-sample tests to a flexible regression setting. Key theoretical contributions include a central limit theorem for the local estimator of the conditional Fr\'echet variance and the asymptotic validity and consistency of the proposed test. Simulations confirm nominal size control and robust power in finite samples. Two applications demonstrate the method's value by revealing effects invisible to scalar-based tests. First, I detect a sharp change in work-from-home compositions at Washington State's income threshold for non-compete enforceability during COVID-19, highlighting remote work's role as a bargaining margin. Second, I find that countries restructure their input-output networks after losing preferential US trade access. These findings underscore that analyzing regression functions within their native metric spaces can reveal structural discontinuities that scalar summaries would miss.

The presence of distribution shifts poses a significant challenge for deploying modern machine learning models in real-world applications. This work focuses on the target shift problem in a regression setting (Zhang et al., 2013; Nguyen et al., 2016). More specifically, the target variable y (also known as the response variable), which is continuous, has different marginal distributions in the training source and testing domain, while the conditional distribution of features x given y remains the same. While most literature focuses on classification tasks with finite target space, the regression problem has an infinite dimensional target space, which makes many of the existing methods inapplicable. In this work, we show that the continuous target shift problem can be addressed by estimating the importance weight function from an ill-posed integral equation. We propose a nonparametric regularized approach named ReTaSA to solve the ill-posed integral equation and provide theoretical justification for the estimated importance weight function. The effectiveness of the proposed method has been demonstrated with extensive numerical studies on synthetic and real-world datasets.

Sharp, multidimensional changepoints-abrupt shifts in a regression surface whose locations and magnitudes are unknown-arise in settings as varied as gene-expression profiling, financial covariance breaks, climate-regime detection, and urban socioeconomic mapping. Despite their prevalence, there are no current approaches that jointly estimate the location and size of the discontinuity set in a one-shot approach with statistical guarantees. We therefore introduce Free Discontinuity Regression (FDR), a fully nonparametric estimator that simultaneously (i) smooths a regression surface, (ii) segments it into contiguous regions, and (iii) provably recovers the precise locations and sizes of its jumps. By extending a convex relaxation of the Mumford-Shah functional to random spatial sampling and correlated noise, FDR overcomes the fixed-grid and i.i.d. noise assumptions of classical image-segmentation approaches, thus enabling its application to real-world data of any dimension. This yields the first identification and uniform consistency results for multivariate jump surfaces: under mild SBV regularity, the estimated function, its discontinuity set, and all jump sizes converge to their true population counterparts. Hyperparameters are selected automatically from the data using Stein's Unbiased Risk Estimate, and large-scale simulations up to three dimensions validate the theoretical results and demonstrate good finite-sample performance. Applying FDR to an internet shutdown in India reveals a 25-35% reduction in economic activity around the estimated shutdown boundaries-much larger than previous estimates. By unifying smoothing, segmentation, and effect-size recovery in a general statistical setting, FDR turns free-discontinuity ideas into a practical tool with formal guarantees for modern multivariate data.

Transformer architectures have achieved remarkable success in various domains. While efficient alternatives to Softmax Attention have been widely studied, the search for more expressive mechanisms grounded in theoretical insight-even at greater computational cost-has been relatively underexplored. In this work, we bridge this gap by proposing Local Linear Attention (LLA), a novel attention mechanism derived from nonparametric statistics through the lens of test-time regression. First, we show that LLA offers theoretical advantages over Linear and Softmax Attention for associative memory via a bias-variance trade-off analysis. Next, we address its computational challenges and propose two memory-efficient primitives to tackle the Theta(n^2 d) and Theta(n d^2) complexity. We then introduce FlashLLA, a hardware-efficient, blockwise algorithm that enables scalable and parallel computation on modern accelerators. In addition, we implement and profile a customized inference kernel that significantly reduces memory overheads. Finally, we empirically validate the advantages and limitations of LLA on test-time regression, in-context regression, associative recall and state tracking tasks. Experiment results demonstrate that LLA effectively adapts to non-stationarity, outperforming strong baselines in test-time training and in-context learning, and exhibiting promising evidence for its scalability and applicability in large-scale models. Code is available at https://github.com/Yifei-Zuo/Flash-LLA.

Quantile regression is a fundamental problem in statistical learning motivated by a need to quantify uncertainty in predictions, or to model a diverse population without being overly reductive. For instance, epidemiological forecasts, cost estimates, and revenue predictions all benefit from being able to quantify the range of possible values accurately. As such, many models have been developed for this problem over many years of research in statistics, machine learning, and related fields. Rather than proposing yet another (new) algorithm for quantile regression we adopt a meta viewpoint: we investigate methods for aggregating any number of conditional quantile models, in order to improve accuracy and robustness. We consider weighted ensembles where weights may vary over not only individual models, but also over quantile levels, and feature values. All of the models we consider in this paper can be fit using modern deep learning toolkits, and hence are widely accessible (from an implementation point of view) and scalable. To improve the accuracy of the predicted quantiles (or equivalently, prediction intervals), we develop tools for ensuring that quantiles remain monotonically ordered, and apply conformal calibration methods. These can be used without any modification of the original library of base models. We also review some basic theory surrounding quantile aggregation and related scoring rules, and contribute a few new results to this literature (for example, the fact that post sorting or post isotonic regression can only improve the weighted interval score). Finally, we provide an extensive suite of empirical comparisons across 34 data sets from two different benchmark repositories.

In symbolic regression, the goal is to find an analytical expression that accurately fits experimental data with the minimal use of mathematical symbols such as operators, variables, and constants. However, the combinatorial space of possible expressions can make it challenging for traditional evolutionary algorithms to find the correct expression in a reasonable amount of time. To address this issue, Neural Symbolic Regression (NSR) algorithms have been developed that can quickly identify patterns in the data and generate analytical expressions. However, these methods, in their current form, lack the capability to incorporate user-defined prior knowledge, which is often required in natural sciences and engineering fields. To overcome this limitation, we propose a novel neural symbolic regression method, named Neural Symbolic Regression with Hypothesis (NSRwH) that enables the explicit incorporation of assumptions about the expected structure of the ground-truth expression into the prediction process. Our experiments demonstrate that the proposed conditioned deep learning model outperforms its unconditioned counterparts in terms of accuracy while also providing control over the predicted expression structure.

Large Language Models (LLMs) have become the central paradigm in artificial intelligence, yet the core computational primitive of attention has remained structurally unchanged. Local Linear Attention (LLA) is an attention mechanism derived from nonparametric statistics in the test-time regression framework. In contrast to prior research on efficient attention variants, LLA upgrades the local constant estimate in softmax attention to a local linear estimate, yielding provably superior bias-variance tradeoffs for associative memory. However, LLA has not been scaled in LLM pretraining due to computational and numerical stability concerns. We introduce Parallax, a parameterized Local Linear Attention that is scalable for LLMs. Parallax eliminates the numerical solver in LLA and learns an extra query-like projector that probes the KV covariance. We place Parallax within a family of attention mechanisms connected by the bandwidth, the probe construction and the affine structure. We propose a hardware-aware algorithm that increases the arithmetic intensity over FlashAttention, shifting attention into a more compute bound regime. Our prototype decode kernel matches or outperforms FlashAttention 2/3 across diverse batch sizes and context lengths. We pretrain Parallax at 0.6B and 1.7B scales and find consistent perplexity improvements throughout pretraining with gains that transfer to downstream benchmarks. The advantage persists under both parameter-matched and compute-matched controls, demonstrating a Pareto improvement. We perform careful pretraining ablations and identify a novel phenomenon whereby Muon unlocks the capacity of Parallax. To our knowledge, this is the first empirical demonstration of strong architecture-optimizer codesign for attention mechanisms in the architecture research literature.

Estimating the impact of continuous treatment variables (e.g., dosage amount) on binary outcomes presents significant challenges in modeling and estimation because many existing approaches make strong assumptions that do not hold for certain continuous treatment variables. For instance, traditional logistic regression makes strong linearity assumptions that do not hold for continuous treatment variables like time of initiation. In this work, we propose a semiparametric regression framework that decomposes effects into two interpretable components: a prognostic score that captures baseline outcome risk based on a combination of clinical, genetic, and sociodemographic features, and a treatment-interaction score that flexibly models the optimal treatment level via a nonparametric link function. By connecting these two parametric scores with Nadaraya-Watson regression, our approach is both interpretable and flexible. The potential of our approach is demonstrated through numerical simulations that show empirical estimation convergence. We conclude by applying our approach to a real-world case study using the International Warfarin Pharmacogenomics Consortium (IWPC) dataset to show our approach's clinical utility by deriving personalized warfarin dosing recommendations that integrate both genetic and clinical data, providing insights towards enhancing patient safety and therapeutic efficacy in anticoagulation therapy.

Over the broad landscape of experimental design, regression has been a powerful tool to accurately predict the outcome metrics of a system or model given a set of parameters, but has been traditionally restricted to methods which are only applicable to a specific task. In this paper, we propose OmniPred, a framework for training language models as universal end-to-end regressors over (x,y) evaluation data from diverse real world experiments. Using data sourced from Google Vizier, one of the largest blackbox optimization databases in the world, our extensive experiments demonstrate that through only textual representations of mathematical parameters and values, language models are capable of very precise numerical regression, and if given the opportunity to train over multiple tasks, can significantly outperform traditional regression models.

Transfer learning has recently shown significant performance across various tasks involving deep neural networks. In these transfer learning scenarios, the prior distribution for downstream data becomes crucial in Bayesian model averaging (BMA). While previous works proposed the prior over the neural network parameters centered around the pre-trained solution, such strategies have limitations when dealing with distribution shifts between upstream and downstream data. This paper introduces nonparametric transfer learning (NPTL), a flexible posterior sampling method to address the distribution shift issue within the context of nonparametric learning. The nonparametric learning (NPL) method is a recent approach that employs a nonparametric prior for posterior sampling, efficiently accounting for model misspecification scenarios, which is suitable for transfer learning scenarios that may involve the distribution shift between upstream and downstream tasks. Through extensive empirical validations, we demonstrate that our approach surpasses other baselines in BMA performance.

We address the problem of learning the dynamics of an unknown non-parametric system linking a target and a feature time series. The feature time series is measured on a sparse and irregular grid, while we have access to only a few points of the target time series. Once learned, we can use these dynamics to predict values of the target from the previous values of the feature time series. We frame this task as learning the solution map of a controlled differential equation (CDE). By leveraging the rich theory of signatures, we are able to cast this non-linear problem as a high-dimensional linear regression. We provide an oracle bound on the prediction error which exhibits explicit dependencies on the individual-specific sampling schemes. Our theoretical results are illustrated by simulations which show that our method outperforms existing algorithms for recovering the full time series while being computationally cheap. We conclude by demonstrating its potential on real-world epidemiological data.

Motivated by a wide variety of applications, ranging from stochastic optimization to dimension reduction through variable selection, the problem of estimating gradients accurately is of crucial importance in statistics and learning theory. We consider here the classic regression setup, where a real valued square integrable r.v. Y is to be predicted upon observing a (possibly high dimensional) random vector X by means of a predictive function f(X) as accurately as possible in the mean-squared sense and study a nearest-neighbour-based pointwise estimate of the gradient of the optimal predictive function, the regression function m(x)=E[Ymid X=x]. Under classic smoothness conditions combined with the assumption that the tails of Y-m(X) are sub-Gaussian, we prove nonasymptotic bounds improving upon those obtained for alternative estimation methods. Beyond the novel theoretical results established, several illustrative numerical experiments have been carried out. The latter provide strong empirical evidence that the estimation method proposed works very well for various statistical problems involving gradient estimation, namely dimensionality reduction, stochastic gradient descent optimization and quantifying disentanglement.

We present a novel approach to symbolic regression using vision-capable large language models (LLMs) and the ideas behind Google DeepMind's Funsearch. The LLM is given a plot of a univariate function and tasked with proposing an ansatz for that function. The free parameters of the ansatz are fitted using standard numerical optimisers, and a collection of such ansätze make up the population of a genetic algorithm. Unlike other symbolic regression techniques, our method does not require the specification of a set of functions to be used in regression, but with appropriate prompt engineering, we can arbitrarily condition the generative step. By using Kolmogorov Arnold Networks (KANs), we demonstrate that ``univariate is all you need'' for symbolic regression, and extend this method to multivariate functions by learning the univariate function on each edge of a trained KAN. The combined expression is then simplified by further processing with a language model.

Symbolic regression (SR) is a challenging task in machine learning that involves finding a mathematical expression for a function based on its values. Recent advancements in SR have demonstrated the effectiveness of pretrained transformer-based models in generating equations as sequences, leveraging large-scale pretraining on synthetic datasets and offering notable advantages in terms of inference time over GP-based methods. However, these models primarily rely on supervised pretraining goals borrowed from text generation and overlook equation-specific objectives like accuracy and complexity. To address this, we propose TPSR, a Transformer-based Planning strategy for Symbolic Regression that incorporates Monte Carlo Tree Search into the transformer decoding process. Unlike conventional decoding strategies, TPSR enables the integration of non-differentiable feedback, such as fitting accuracy and complexity, as external sources of knowledge into the transformer-based equation generation process. Extensive experiments on various datasets show that our approach outperforms state-of-the-art methods, enhancing the model's fitting-complexity trade-off, extrapolation abilities, and robustness to noise

Recent studies of gradient descent with large step sizes have shown that there is often a regime with an initial increase in the largest eigenvalue of the loss Hessian (progressive sharpening), followed by a stabilization of the eigenvalue near the maximum value which allows convergence (edge of stability). These phenomena are intrinsically non-linear and do not happen for models in the constant Neural Tangent Kernel (NTK) regime, for which the predictive function is approximately linear in the parameters. As such, we consider the next simplest class of predictive models, namely those that are quadratic in the parameters, which we call second-order regression models. For quadratic objectives in two dimensions, we prove that this second-order regression model exhibits progressive sharpening of the NTK eigenvalue towards a value that differs slightly from the edge of stability, which we explicitly compute. In higher dimensions, the model generically shows similar behavior, even without the specific structure of a neural network, suggesting that progressive sharpening and edge-of-stability behavior aren't unique features of neural networks, and could be a more general property of discrete learning algorithms in high-dimensional non-linear models.

We present Natural Gradient Boosting (NGBoost), an algorithm for generic probabilistic prediction via gradient boosting. Typical regression models return a point estimate, conditional on covariates, but probabilistic regression models output a full probability distribution over the outcome space, conditional on the covariates. This allows for predictive uncertainty estimation -- crucial in applications like healthcare and weather forecasting. NGBoost generalizes gradient boosting to probabilistic regression by treating the parameters of the conditional distribution as targets for a multiparameter boosting algorithm. Furthermore, we show how the Natural Gradient is required to correct the training dynamics of our multiparameter boosting approach. NGBoost can be used with any base learner, any family of distributions with continuous parameters, and any scoring rule. NGBoost matches or exceeds the performance of existing methods for probabilistic prediction while offering additional benefits in flexibility, scalability, and usability. An open-source implementation is available at github.com/stanfordmlgroup/ngboost.

We introduce a novel machine learning model for credit risk by combining tree-boosting with a latent spatio-temporal Gaussian process model accounting for frailty correlation. This allows for modeling non-linearities and interactions among predictor variables in a flexible data-driven manner and for accounting for spatio-temporal variation that is not explained by observable predictor variables. We also show how estimation and prediction can be done in a computationally efficient manner. In an application to a large U.S. mortgage credit risk data set, we find that both predictive default probabilities for individual loans and predictive loan portfolio loss distributions obtained with our novel approach are more accurate compared to conventional independent linear hazard models and also linear spatio-temporal models. Using interpretability tools for machine learning models, we find that the likely reasons for this outperformance are strong interaction and non-linear effects in the predictor variables and the presence of large spatio-temporal frailty effects.

We present a Non-parametric Network for 3D point cloud analysis, Point-NN, which consists of purely non-learnable components: farthest point sampling (FPS), k-nearest neighbors (k-NN), and pooling operations, with trigonometric functions. Surprisingly, it performs well on various 3D tasks, requiring no parameters or training, and even surpasses existing fully trained models. Starting from this basic non-parametric model, we propose two extensions. First, Point-NN can serve as a base architectural framework to construct Parametric Networks by simply inserting linear layers on top. Given the superior non-parametric foundation, the derived Point-PN exhibits a high performance-efficiency trade-off with only a few learnable parameters. Second, Point-NN can be regarded as a plug-and-play module for the already trained 3D models during inference. Point-NN captures the complementary geometric knowledge and enhances existing methods for different 3D benchmarks without re-training. We hope our work may cast a light on the community for understanding 3D point clouds with non-parametric methods. Code is available at https://github.com/ZrrSkywalker/Point-NN.

Despite the success of neural networks (NNs), there is still a concern among many over their "black box" nature. Why do they work? Here we present a simple analytic argument that NNs are in fact essentially polynomial regression models. This view will have various implications for NNs, e.g. providing an explanation for why convergence problems arise in NNs, and it gives rough guidance on avoiding overfitting. In addition, we use this phenomenon to predict and confirm a multicollinearity property of NNs not previously reported in the literature. Most importantly, given this loose correspondence, one may choose to routinely use polynomial models instead of NNs, thus avoiding some major problems of the latter, such as having to set many tuning parameters and dealing with convergence issues. We present a number of empirical results; in each case, the accuracy of the polynomial approach matches or exceeds that of NN approaches. A many-featured, open-source software package, polyreg, is available.

Conformal prediction (CP) for regression can be challenging, especially when the output distribution is heteroscedastic, multimodal, or skewed. Some of the issues can be addressed by estimating a distribution over the output, but in reality, such approaches can be sensitive to estimation error and yield unstable intervals.~Here, we circumvent the challenges by converting regression to a classification problem and then use CP for classification to obtain CP sets for regression.~To preserve the ordering of the continuous-output space, we design a new loss function and make necessary modifications to the CP classification techniques.~Empirical results on many benchmarks shows that this simple approach gives surprisingly good results on many practical problems.

Most applications of machine learning to classification assume a closed set of balanced classes. This is at odds with the real world, where class occurrence statistics often follow a long-tailed power-law distribution and it is unlikely that all classes are seen in a single sample. Nonparametric Bayesian models naturally capture this phenomenon, but have significant practical barriers to widespread adoption, namely implementation complexity and computational inefficiency. To address this, we present a method for extracting the inductive bias from a nonparametric Bayesian model and transferring it to an artificial neural network. By simulating data with a nonparametric Bayesian prior, we can metalearn a sequence model that performs inference over an unlimited set of classes. After training, this "neural circuit" has distilled the corresponding inductive bias and can successfully perform sequential inference over an open set of classes. Our experimental results show that the metalearned neural circuit achieves comparable or better performance than particle filter-based methods for inference in these models while being faster and simpler to use than methods that explicitly incorporate Bayesian nonparametric inference.

A ubiquitous feature of data of our era is their extra-large sizes and dimensions. Analyzing such high-dimensional data poses significant challenges, since the feature dimension is often much larger than the sample size. This thesis introduces robust and computationally efficient methods to address several common challenges associated with high-dimensional data. In my first manuscript, I propose a coherent approach to variable screening that accommodates nonlinear associations. I develop a novel variable screening method that transcends traditional linear assumptions by leveraging mutual information, with an intended application in neuroimaging data. This approach allows for accurate identification of important variables by capturing nonlinear as well as linear relationships between the outcome and covariates. Building on this foundation, I develop new optimization methods for sparse estimation using nonconvex penalties in my second manuscript. These methods address notable challenges in current statistical computing practices, facilitating computationally efficient and robust analyses of complex datasets. The proposed method can be applied to a general class of optimization problems. In my third manuscript, I contribute to robust modeling of high-dimensional correlated observations by developing a mixed-effects model based on Tsallis power-law entropy maximization and discussed the theoretical properties of such distribution. This model surpasses the constraints of conventional Gaussian models by accommodating a broader class of distributions with enhanced robustness to outliers. Additionally, I develop a proximal nonlinear conjugate gradient algorithm that accelerates convergence while maintaining numerical stability, along with rigorous statistical properties for the proposed framework.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

We consider the classic supervised learning problem, where a continuous non-negative random label Y (i.e. a random duration) is to be predicted based upon observing a random vector X valued in R^d with dgeq 1 by means of a regression rule with minimum least square error. In various applications, ranging from industrial quality control to public health through credit risk analysis for instance, training observations can be right censored, meaning that, rather than on independent copies of (X,Y), statistical learning relies on a collection of ngeq 1 independent realizations of the triplet (X, ; min{Y,; C},; δ), where C is a nonnegative r.v. with unknown distribution, modeling censorship and δ=I{Yleq C} indicates whether the duration is right censored or not. As ignoring censorship in the risk computation may clearly lead to a severe underestimation of the target duration and jeopardize prediction, we propose to consider a plug-in estimate of the true risk based on a Kaplan-Meier estimator of the conditional survival function of the censorship C given X, referred to as Kaplan-Meier risk, in order to perform empirical risk minimization. It is established, under mild conditions, that the learning rate of minimizers of this biased/weighted empirical risk functional is of order O_{P}(log(n)/n) when ignoring model bias issues inherent to plug-in estimation, as can be attained in absence of censorship. Beyond theoretical results, numerical experiments are presented in order to illustrate the relevance of the approach developed.

In an era where symbolic mathematical equations are indispensable for modeling complex natural phenomena, scientific inquiry often involves collecting observations and translating them into mathematical expressions. Recently, deep learning has emerged as a powerful tool for extracting insights from data. However, existing models typically specialize in either numeric or symbolic domains, and are usually trained in a supervised manner tailored to specific tasks. This approach neglects the substantial benefits that could arise from a task-agnostic unified understanding between symbolic equations and their numeric counterparts. To bridge the gap, we introduce SNIP, a Symbolic-Numeric Integrated Pre-training, which employs joint contrastive learning between symbolic and numeric domains, enhancing their mutual similarities in the pre-trained embeddings. By performing latent space analysis, we observe that SNIP provides cross-domain insights into the representations, revealing that symbolic supervision enhances the embeddings of numeric data and vice versa. We evaluate SNIP across diverse tasks, including symbolic-to-numeric mathematical property prediction and numeric-to-symbolic equation discovery, commonly known as symbolic regression. Results show that SNIP effectively transfers to various tasks, consistently outperforming fully supervised baselines and competing strongly with established task-specific methods, especially in few-shot learning scenarios where available data is limited.

Neural multivariate regression underpins a wide range of domains such as control, robotics, and finance, yet the geometry of its learned representations remains poorly characterized. While neural collapse has been shown to benefit generalization in classification, we find that analogous collapse in regression consistently degrades performance. To explain this contrast, we analyze models through the lens of intrinsic dimension. Across control tasks and synthetic datasets, we estimate the intrinsic dimension of last-layer features (ID_H) and compare it with that of the regression targets (ID_Y). Collapsed models exhibit ID_H < ID_Y, leading to over-compression and poor generalization, whereas non-collapsed models typically maintain ID_H > ID_Y. For the non-collapsed models, performance with respect to ID_H depends on the data quantity and noise levels. From these observations, we identify two regimes (over-compressed and under-compressed) that determine when expanding or reducing feature dimensionality improves performance. Our results provide new geometric insights into neural regression and suggest practical strategies for enhancing generalization.

Symbolic regression (SR) is a powerful technique for discovering the underlying mathematical expressions from observed data. Inspired by the success of deep learning, recent efforts have focused on two categories for SR methods. One is using a neural network or genetic programming to search the expression tree directly. Although this has shown promising results, the large search space poses difficulties in learning constant factors and processing high-dimensional problems. Another approach is leveraging a transformer-based model training on synthetic data and offers advantages in inference speed. However, this method is limited to fixed small numbers of dimensions and may encounter inference problems when given data is out-of-distribution compared to the synthetic data. In this work, we propose DySymNet, a novel neural-guided Dynamic Symbolic Network for SR. Instead of searching for expressions within a large search space, we explore DySymNet with various structures and optimize them to identify expressions that better-fitting the data. With a topology structure like neural networks, DySymNet not only tackles the challenge of high-dimensional problems but also proves effective in optimizing constants. Based on extensive numerical experiments using low-dimensional public standard benchmarks and the well-known SRBench with more variables, our method achieves state-of-the-art performance in terms of fitting accuracy and robustness to noise.

We present a new distribution-free conformal prediction algorithm for sequential data (e.g., time series), called the sequential predictive conformal inference (SPCI). We specifically account for the nature that time series data are non-exchangeable, and thus many existing conformal prediction algorithms are not applicable. The main idea is to adaptively re-estimate the conditional quantile of non-conformity scores (e.g., prediction residuals), upon exploiting the temporal dependence among them. More precisely, we cast the problem of conformal prediction interval as predicting the quantile of a future residual, given a user-specified point prediction algorithm. Theoretically, we establish asymptotic valid conditional coverage upon extending consistency analyses in quantile regression. Using simulation and real-data experiments, we demonstrate a significant reduction in interval width of SPCI compared to other existing methods under the desired empirical coverage.

Regression, the task of predicting a continuous scalar target y based on some features x is one of the most fundamental tasks in machine learning and statistics. It has been observed and theoretically analyzed that the classical approach, meansquared error minimization, can lead to suboptimal results when training neural networks. In this work, we propose a new method to improve the training of these models on regression tasks, with continuous scalar targets. Our method is based on casting this task in a different fashion, using a target encoder, and a prediction decoder, inspired by approaches in classification and clustering. We showcase the performance of our method on a wide range of real-world datasets.

Non-parametric, k-nearest-neighbor algorithms have recently made inroads to assist generative models such as language models and machine translation decoders. We explore whether such non-parametric models can improve machine translation models at the fine-tuning stage by incorporating statistics from the kNN predictions to inform the gradient updates for a baseline translation model. There are multiple methods which could be used to incorporate kNN statistics and we investigate gradient scaling by a gating mechanism, the kNN's ground truth probability, and reinforcement learning. For four standard in-domain machine translation datasets, compared with classic fine-tuning, we report consistent improvements of all of the three methods by as much as 1.45 BLEU and 1.28 BLEU for German-English and English-German translations respectively. Through qualitative analysis, we found particular improvements when it comes to translating grammatical relations or function words, which results in increased fluency of our model.

Symbolic regression (SR) aims to discover closed-form mathematical expressions that accurately describe data, offering interpretability and analytical insight beyond standard black-box models. Existing SR methods often rely on population-based search or autoregressive modeling, which struggle with scalability and symbolic consistency. We introduce LIES (Logarithm, Identity, Exponential, Sine), a fixed neural network architecture with interpretable primitive activations that are optimized to model symbolic expressions. We develop a framework to extract compact formulae from LIES networks by training with an appropriate oversampling strategy and a tailored loss function to promote sparsity and to prevent gradient instability. After training, it applies additional pruning strategies to further simplify the learned expressions into compact formulae. Our experiments on SR benchmarks show that the LIES framework consistently produces sparse and accurate symbolic formulae outperforming all baselines. We also demonstrate the importance of each design component through ablation studies.

With the introduction of data protection and privacy regulations, it has become crucial to remove the lineage of data on demand from a machine learning (ML) model. In the last few years, there have been notable developments in machine unlearning to remove the information of certain training data efficiently and effectively from ML models. In this work, we explore unlearning for the regression problem, particularly in deep learning models. Unlearning in classification and simple linear regression has been considerably investigated. However, unlearning in deep regression models largely remains an untouched problem till now. In this work, we introduce deep regression unlearning methods that generalize well and are robust to privacy attacks. We propose the Blindspot unlearning method which uses a novel weight optimization process. A randomly initialized model, partially exposed to the retain samples and a copy of the original model are used together to selectively imprint knowledge about the data that we wish to keep and scrub off the information of the data we wish to forget. We also propose a Gaussian fine tuning method for regression unlearning. The existing unlearning metrics for classification are not directly applicable to regression unlearning. Therefore, we adapt these metrics for the regression setting. We conduct regression unlearning experiments for computer vision, natural language processing and forecasting applications. Our methods show excellent performance for all these datasets across all the metrics. Source code: https://github.com/ayu987/deep-regression-unlearning

This paper proposes a method for the automatic creation of variables (in the case of regression) that complement the information contained in the initial input vector. The method works as a pre-processing step in which the continuous values of the variable to be regressed are discretized into a set of intervals which are then used to define value thresholds. Then classifiers are trained to predict whether the value to be regressed is less than or equal to each of these thresholds. The different outputs of the classifiers are then concatenated in the form of an additional vector of variables that enriches the initial vector of the regression problem. The implemented system can thus be considered as a generic pre-processing tool. We tested the proposed enrichment method with 5 types of regressors and evaluated it in 33 regression datasets. Our experimental results confirm the interest of the approach.

Pixel-wise regression is probably the most common problem in fine-grained computer vision tasks, such as estimating keypoint heatmaps and segmentation masks. These regression problems are very challenging particularly because they require, at low computation overheads, modeling long-range dependencies on high-resolution inputs/outputs to estimate the highly nonlinear pixel-wise semantics. While attention mechanisms in Deep Convolutional Neural Networks(DCNNs) has become popular for boosting long-range dependencies, element-specific attention, such as Nonlocal blocks, is highly complex and noise-sensitive to learn, and most of simplified attention hybrids try to reach the best compromise among multiple types of tasks. In this paper, we present the Polarized Self-Attention(PSA) block that incorporates two critical designs towards high-quality pixel-wise regression: (1) Polarized filtering: keeping high internal resolution in both channel and spatial attention computation while completely collapsing input tensors along their counterpart dimensions. (2) Enhancement: composing non-linearity that directly fits the output distribution of typical fine-grained regression, such as the 2D Gaussian distribution (keypoint heatmaps), or the 2D Binormial distribution (binary segmentation masks). PSA appears to have exhausted the representation capacity within its channel-only and spatial-only branches, such that there is only marginal metric differences between its sequential and parallel layouts. Experimental results show that PSA boosts standard baselines by 2-4 points, and boosts state-of-the-arts by 1-2 points on 2D pose estimation and semantic segmentation benchmarks.

Symbolic equations are at the core of scientific discovery. The task of discovering the underlying equation from a set of input-output pairs is called symbolic regression. Traditionally, symbolic regression methods use hand-designed strategies that do not improve with experience. In this paper, we introduce the first symbolic regression method that leverages large scale pre-training. We procedurally generate an unbounded set of equations, and simultaneously pre-train a Transformer to predict the symbolic equation from a corresponding set of input-output-pairs. At test time, we query the model on a new set of points and use its output to guide the search for the equation. We show empirically that this approach can re-discover a set of well-known physical equations, and that it improves over time with more data and compute.

Calibrated uncertainty estimates in machine learning are crucial to many fields such as autonomous vehicles, medicine, and weather and climate forecasting. While there is extensive literature on uncertainty calibration for classification, the classification findings do not always translate to regression. As a result, modern models for predicting uncertainty in regression settings typically produce uncalibrated and overconfident estimates. To address these gaps, we present a calibration method for regression settings that does not assume a particular uncertainty distribution over the error: Calibrating Regression Uncertainty Distributions Empirically (CRUDE). CRUDE makes the weaker assumption that error distributions have a constant arbitrary shape across the output space, shifted by predicted mean and scaled by predicted standard deviation. We detail a theoretical connection between CRUDE and conformal inference. Across an extensive set of regression tasks, CRUDE demonstrates consistently sharper, better calibrated, and more accurate uncertainty estimates than state-of-the-art techniques.

We propose PROSE-FD, a zero-shot multimodal PDE foundational model for simultaneous prediction of heterogeneous two-dimensional physical systems related to distinct fluid dynamics settings. These systems include shallow water equations and the Navier-Stokes equations with incompressible and compressible flow, regular and complex geometries, and different buoyancy settings. This work presents a new transformer-based multi-operator learning approach that fuses symbolic information to perform operator-based data prediction, i.e. non-autoregressive. By incorporating multiple modalities in the inputs, the PDE foundation model builds in a pathway for including mathematical descriptions of the physical behavior. We pre-train our foundation model on 6 parametric families of equations collected from 13 datasets, including over 60K trajectories. Our model outperforms popular operator learning, computer vision, and multi-physics models, in benchmark forward prediction tasks. We test our architecture choices with ablation studies.

Symbolic regression (SR) is the problem of learning a symbolic expression from numerical data. Recently, deep neural models trained on procedurally-generated synthetic datasets showed competitive performance compared to more classical Genetic Programming (GP) algorithms. Unlike their GP counterparts, these neural approaches are trained to generate expressions from datasets given as context. This allows them to produce accurate expressions in a single forward pass at test time. However, they usually do not benefit from search abilities, which result in low performance compared to GP on out-of-distribution datasets. In this paper, we propose a novel method which provides the best of both worlds, based on a Monte-Carlo Tree Search procedure using a context-aware neural mutation model, which is initially pre-trained to learn promising mutations, and further refined from successful experiences in an online fashion. The approach demonstrates state-of-the-art performance on the well-known SRBench benchmark.

Symbolic regression plays a crucial role in modern scientific research thanks to its capability of discovering concise and interpretable mathematical expressions from data. A grand challenge lies in the arduous search for parsimonious and generalizable mathematical formulas, in an infinite search space, while intending to fit the training data. Existing algorithms have faced a critical bottleneck of accuracy and efficiency over a decade when handling problems of complexity, which essentially hinders the pace of applying symbolic regression for scientific exploration across interdisciplinary domains. To this end, we introduce a parallelized tree search (PTS) model to efficiently distill generic mathematical expressions from limited data. Through a series of extensive experiments, we demonstrate the superior accuracy and efficiency of PTS for equation discovery, which greatly outperforms the state-of-the-art baseline models on over 80 synthetic and experimental datasets (e.g., lifting its performance by up to 99% accuracy improvement and one-order of magnitude speed up). PTS represents a key advance in accurate and efficient data-driven discovery of symbolic, interpretable models (e.g., underlying physical laws) and marks a pivotal transition towards scalable symbolic learning.

Bayesian optimization has attracted huge attention from diverse research areas in science and engineering, since it is capable of efficiently finding a global optimum of an expensive-to-evaluate black-box function. In general, a probabilistic regression model is widely used as a surrogate function to model an explicit distribution over function evaluations given an input to estimate and a training dataset. Beyond the probabilistic regression-based methods, density ratio estimation-based Bayesian optimization has been suggested in order to estimate a density ratio of the groups relatively close and relatively far to a global optimum. Developing this line of research further, supervised classifiers are employed to estimate a class probability for the two groups instead of a density ratio. However, the supervised classifiers used in this strategy are prone to be overconfident for known knowledge on global solution candidates. Supposing that we have access to unlabeled points, e.g., predefined fixed-size pools, we propose density ratio estimation-based Bayesian optimization with semi-supervised learning to solve this challenge. Finally, we show the empirical results of our methods and several baseline methods in two distinct scenarios with unlabeled point sampling and a fixed-size pool, and analyze the validity of our methods in diverse experiments.

We propose a deep learning methodology for multivariate regression that is based on pattern recognition that triggers fast learning over sensor data. We used a conversion of sensors-to-image which enables us to take advantage of Computer Vision architectures and training processes. In addition to this data preparation methodology, we explore the use of state-of-the-art architectures to generate regression outputs to predict agricultural crop continuous yield information. Finally, we compare with some of the top models reported in MLCAS2021. We found that using a straightforward training process, we were able to accomplish an MAE of 4.394, RMSE of 5.945, and R^2 of 0.861.

Neural field methods have seen great progress in various long-standing tasks in computer vision and computer graphics, including novel view synthesis and geometry reconstruction. As existing neural field methods try to predict some coordinate-based continuous target values, such as RGB for Neural Radiance Field (NeRF), all of these methods are regression models and are optimized by some regression loss. However, are regression models really better than classification models for neural field methods? In this work, we try to visit this very fundamental but overlooked question for neural fields from a machine learning perspective. We successfully propose a novel Neural Field Classifier (NFC) framework which formulates existing neural field methods as classification tasks rather than regression tasks. The proposed NFC can easily transform arbitrary Neural Field Regressor (NFR) into its classification variant via employing a novel Target Encoding module and optimizing a classification loss. By encoding a continuous regression target into a high-dimensional discrete encoding, we naturally formulate a multi-label classification task. Extensive experiments demonstrate the impressive effectiveness of NFC at the nearly free extra computational costs. Moreover, NFC also shows robustness to sparse inputs, corrupted images, and dynamic scenes.

We describe nonparametric deconvolution models (NDMs), a family of Bayesian nonparametric models for collections of data in which each observation is the average over the features from heterogeneous particles. For example, these types of data are found in elections, where we observe precinct-level vote tallies (observations) of individual citizens' votes (particles) across each of the candidates or ballot measures (features), where each voter is part of a specific voter cohort or demographic (factor). Like the hierarchical Dirichlet process, NDMs rely on two tiers of Dirichlet processes to explain the data with an unknown number of latent factors; each observation is modeled as a weighted average of these latent factors. Unlike existing models, NDMs recover how factor distributions vary locally for each observation. This uniquely allows NDMs both to deconvolve each observation into its constituent factors, and also to describe how the factor distributions specific to each observation vary across observations and deviate from the corresponding global factors. We present variational inference techniques for this family of models and study its performance on simulated data and voting data from California. We show that including local factors improves estimates of global factors and provides a novel scaffold for exploring data.

Deep regression models typically learn in an end-to-end fashion without explicitly emphasizing a regression-aware representation. Consequently, the learned representations exhibit fragmentation and fail to capture the continuous nature of sample orders, inducing suboptimal results across a wide range of regression tasks. To fill the gap, we propose Rank-N-Contrast (RNC), a framework that learns continuous representations for regression by contrasting samples against each other based on their rankings in the target space. We demonstrate, theoretically and empirically, that RNC guarantees the desired order of learned representations in accordance with the target orders, enjoying not only better performance but also significantly improved robustness, efficiency, and generalization. Extensive experiments using five real-world regression datasets that span computer vision, human-computer interaction, and healthcare verify that RNC achieves state-of-the-art performance, highlighting its intriguing properties including better data efficiency, robustness to spurious targets and data corruptions, and generalization to distribution shifts. Code is available at: https://github.com/kaiwenzha/Rank-N-Contrast.

Hollmann et al. (Nature 637 (2025) 319-326) recently introduced TabPFN, a transformer-based deep learning model for regression and classification on tabular data, which they claim "outperforms all previous methods on datasets with up to 10,000 samples by a wide margin, using substantially less training time." Furthermore, they have called TabPFN a "foundation model" for tabular data, as it can support "data generation, density estimation, learning reusable embeddings and fine-tuning". In this paper, we provide a tailored explanation of how TabPFN works for a statistics audience, by emphasizing its interpretation as approximate Bayesian inference. We then explore the significance of TabPFN to the field of statistics: We show that an out-of-the-box application of TabPFN can sometimes outperform specialized state-of-the-art methods for semi-supervised parameter estimation, prediction under covariate shift, and heterogeneous treatment effect estimation. As a partial explanation for the predictive effectiveness of TabPFN, we show that it can simultaneously adapt to both nonparametric structure and parametric structure, for instance, sometimes outperforming LASSO even when assumptions are correctly specified. All experiments can be reproduced using the code provided at https://github.com/qinglong-tian/tabpfn_study (https://github.com/qinglong-tian/tabpfn_study).

Diffusion models have emerged as a powerful tool rivaling GANs in generating high-quality samples with improved fidelity, flexibility, and robustness. A key component of these models is to learn the score function through score matching. Despite empirical success on various tasks, it remains unclear whether gradient-based algorithms can learn the score function with a provable accuracy. As a first step toward answering this question, this paper establishes a mathematical framework for analyzing score estimation using neural networks trained by gradient descent. Our analysis covers both the optimization and the generalization aspects of the learning procedure. In particular, we propose a parametric form to formulate the denoising score-matching problem as a regression with noisy labels. Compared to the standard supervised learning setup, the score-matching problem introduces distinct challenges, including unbounded input, vector-valued output, and an additional time variable, preventing existing techniques from being applied directly. In this paper, we show that with proper designs, the evolution of neural networks during training can be accurately modeled by a series of kernel regression tasks. Furthermore, by applying an early-stopping rule for gradient descent and leveraging recent developments in neural tangent kernels, we establish the first generalization error (sample complexity) bounds for learning the score function with neural networks, despite the presence of noise in the observations. Our analysis is grounded in a novel parametric form of the neural network and an innovative connection between score matching and regression analysis, facilitating the application of advanced statistical and optimization techniques.

Should prediction models always deliver a prediction? In the pursuit of maximum predictive performance, critical considerations of reliability and fairness are often overshadowed, particularly when it comes to the role of uncertainty. Selective regression, also known as the "reject option," allows models to abstain from predictions in cases of considerable uncertainty. Initially proposed seven decades ago, approaches to selective regression have mostly focused on distribution-based proxies for measuring uncertainty, particularly conditional variance. However, this focus neglects the significant influence of model-specific biases on a model's performance. In this paper, we propose a novel approach to selective regression by leveraging conformal prediction, which provides grounded confidence measures for individual predictions based on model-specific biases. In addition, we propose a standardized evaluation framework to allow proper comparison of selective regression approaches. Via an extensive experimental approach, we demonstrate how our proposed approach, conformalized selective regression, demonstrates an advantage over multiple state-of-the-art baselines.

Autoregressive decoding is the only part of sequence-to-sequence models that prevents them from massive parallelization at inference time. Non-autoregressive models enable the decoder to generate all output symbols independently in parallel. We present a novel non-autoregressive architecture based on connectionist temporal classification and evaluate it on the task of neural machine translation. Unlike other non-autoregressive methods which operate in several steps, our model can be trained end-to-end. We conduct experiments on the WMT English-Romanian and English-German datasets. Our models achieve a significant speedup over the autoregressive models, keeping the translation quality comparable to other non-autoregressive models.

Image-level regression is an important task in Earth observation, where visual domain and label shifts are a core challenge hampering generalization. However, cross-domain regression within remote sensing data remains understudied due to the absence of suited datasets. We introduce a new dataset with aerial and satellite imagery in five countries with three forest-related regression tasks. To match real-world applicative interests, we compare methods through a restrictive setup where no prior on the target domain is available during training, and models are adapted with limited information during testing. Building on the assumption that ordered relationships generalize better, we propose manifold diffusion for regression as a strong baseline for transduction in low-data regimes. Our comparison highlights the comparative advantages of inductive and transductive methods in cross-domain regression.

The quality of many modern machine learning models improves as model complexity increases, an effect that has been quantified, for predictive performance, with the non-monotonic double descent learning curve. Here, we address the overarching question: is there an analogous theory of double descent for models which estimate uncertainty? We provide a partially affirmative and partially negative answer in the setting of Gaussian processes (GP). Under standard assumptions, we prove that higher model quality for optimally-tuned GPs (including uncertainty prediction) under marginal likelihood is realized for larger input dimensions, and therefore exhibits a monotone error curve. After showing that marginal likelihood does not naturally exhibit double descent in the input dimension, we highlight related forms of posterior predictive loss that do exhibit non-monotonicity. Finally, we verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

This paper studies a machine learning regression problem as a multivariate approximation problem using the framework of the theory of random functions. An ab initio derivation of a regression method is proposed, starting from postulates of indifference. It is shown that if a probability measure on an infinite-dimensional function space possesses natural symmetries (invariance under translation, rotation, scaling, and Gaussianity), then the entire solution scheme, including the kernel form, the type of regularization, and the noise parameterization, follows analytically from these postulates. The resulting kernel coincides with a generalized polyharmonic spline; however, unlike existing approaches, it is not chosen empirically but arises as a consequence of the indifference principle. This result provides a theoretical foundation for a broad class of smoothing and interpolation methods, demonstrating their optimality in the absence of a priori information.

In this paper, we introduce a novel theoretical framework for multi-task regression, applying random matrix theory to provide precise performance estimations, under high-dimensional, non-Gaussian data distributions. We formulate a multi-task optimization problem as a regularization technique to enable single-task models to leverage multi-task learning information. We derive a closed-form solution for multi-task optimization in the context of linear models. Our analysis provides valuable insights by linking the multi-task learning performance to various model statistics such as raw data covariances, signal-generating hyperplanes, noise levels, as well as the size and number of datasets. We finally propose a consistent estimation of training and testing errors, thereby offering a robust foundation for hyperparameter optimization in multi-task regression scenarios. Experimental validations on both synthetic and real-world datasets in regression and multivariate time series forecasting demonstrate improvements on univariate models, incorporating our method into the training loss and thus leveraging multivariate information.

We present a differentiable approach to learn the probabilistic factors used for inference by a nonparametric belief propagation algorithm. Existing nonparametric belief propagation methods rely on domain-specific features encoded in the probabilistic factors of a graphical model. In this work, we replace each crafted factor with a differentiable neural network enabling the factors to be learned using an efficient optimization routine from labeled data. By combining differentiable neural networks with an efficient belief propagation algorithm, our method learns to maintain a set of marginal posterior samples using end-to-end training. We evaluate our differentiable nonparametric belief propagation (DNBP) method on a set of articulated pose tracking tasks and compare performance with learned baselines. Results from these experiments demonstrate the effectiveness of using learned factors for tracking and suggest the practical advantage over hand-crafted approaches. The project webpage is available at: https://progress.eecs.umich.edu/projects/dnbp/ .

State of the art Symbolic Regression (SR) methods currently build specialized models, while the application of Large Language Models (LLMs) remains largely unexplored. In this work, we introduce the first comprehensive framework that utilizes LLMs for the task of SR. We propose In-Context Symbolic Regression (ICSR), an SR method which iteratively refines a functional form with an LLM and determines its coefficients with an external optimizer. ICSR leverages LLMs' strong mathematical prior both to propose an initial set of possible functions given the observations and to refine them based on their errors. Our findings reveal that LLMs are able to successfully find symbolic equations that fit the given data, matching or outperforming the overall performance of the best SR baselines on four popular benchmarks, while yielding simpler equations with better out of distribution generalization.

We challenge a common assumption underlying most supervised deep learning: that a model makes a prediction depending only on its parameters and the features of a single input. To this end, we introduce a general-purpose deep learning architecture that takes as input the entire dataset instead of processing one datapoint at a time. Our approach uses self-attention to reason about relationships between datapoints explicitly, which can be seen as realizing non-parametric models using parametric attention mechanisms. However, unlike conventional non-parametric models, we let the model learn end-to-end from the data how to make use of other datapoints for prediction. Empirically, our models solve cross-datapoint lookup and complex reasoning tasks unsolvable by traditional deep learning models. We show highly competitive results on tabular data, early results on CIFAR-10, and give insight into how the model makes use of the interactions between points.

Feedforward neural networks are widely used as universal predictive models to fit data distribution. Common gradient-based learning, however, suffers from many drawbacks making the training process ineffective and time-consuming. Alternative randomized learning does not use gradients but selects hidden node parameters randomly. This makes the training process extremely fast. However, the problem in randomized learning is how to determine the random parameters. A recently proposed method uses autoencoders for unsupervised parameter learning. This method showed superior performance on classification tasks. In this work, we apply this method to regression problems, and, finding that it has some drawbacks, we show how to improve it. We propose a learning method of autoencoders that controls the produced random weights. We also propose how to determine the biases of hidden nodes. We empirically compare autoencoder based learning with other randomized learning methods proposed recently for regression and find that despite the proposed improvement of the autoencoder based learning, it does not outperform its competitors in fitting accuracy. Moreover, the method is much more complex than its competitors.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.

Symbolic regression is the task of identifying a mathematical expression that best fits a provided dataset of input and output values. Due to the richness of the space of mathematical expressions, symbolic regression is generally a challenging problem. While conventional approaches based on genetic evolution algorithms have been used for decades, deep learning-based methods are relatively new and an active research area. In this work, we present SymbolicGPT, a novel transformer-based language model for symbolic regression. This model exploits the advantages of probabilistic language models like GPT, including strength in performance and flexibility. Through comprehensive experiments, we show that our model performs strongly compared to competing models with respect to the accuracy, running time, and data efficiency.

Behavior of deep neural networks can be inconsistent between different versions. Regressions during model update are a common cause of concern that often over-weigh the benefits in accuracy or efficiency gain. This work focuses on quantifying, reducing and analyzing regression errors in the NLP model updates. Using negative flip rate as regression measure, we show that regression has a prevalent presence across tasks in the GLUE benchmark. We formulate the regression-free model updates into a constrained optimization problem, and further reduce it into a relaxed form which can be approximately optimized through knowledge distillation training method. We empirically analyze how model ensemble reduces regression. Finally, we conduct CheckList behavioral testing to understand the distribution of regressions across linguistic phenomena, and the efficacy of ensemble and distillation methods.

Out-of-distribution (OOD) prediction is often approached by restricting models to causal or invariant covariates, avoiding non-causal spurious associations that may be unstable across environments. Despite its theoretical appeal, this strategy frequently underperforms empirical risk minimization (ERM) in practice. We investigate the source of this gap and show that such failures naturally arise when only a subset of the true causes of the outcome is observed. In these settings, non-causal spurious covariates can serve as informative proxies for unobserved causes and substantially improve prediction, except under distribution shifts that break these proxy relationships. Consequently, the optimal set of predictive covariates is neither universal nor necessarily exhibits invariant relationships with the outcome across all environments, but instead depends on the specific type of shift encountered. Crucially, we observe that different covariate shifts induce distinct, observable signatures in the covariate distribution itself. Moreover, these signatures can be extracted from unlabeled data in the target OOD environment and used to assess when proxy covariates remain reliable and when they fail. Building on this observation, we propose an environment-adaptive covariate selection (EACS) algorithm that maps environment-level covariate summaries to environment-specific covariate sets, while allowing the incorporation of prior causal knowledge as constraints. Across simulations and applied datasets, EACS consistently outperforms static causal, invariant, and ERM-based predictors under diverse distribution shifts.

Regression models are crucial in recommender systems. However, retransformation bias problem has been conspicuously neglected within the community. While many works in other fields have devised effective bias correction methods, all of them are post-hoc cures externally to the model, facing practical challenges when applied to real-world recommender systems. Hence, we propose a preemptive paradigm to eradicate the bias intrinsically from the models via minor model refinement. Specifically, a novel TranSUN method is proposed with a joint bias learning manner to offer theoretically guaranteed unbiasedness under empirical superior convergence. It is further generalized into a novel generic regression model family, termed Generalized TranSUN (GTS), which not only offers more theoretical insights but also serves as a generic framework for flexibly developing various bias-free models. Comprehensive experimental results demonstrate the superiority of our methods across data from various domains, which have been successfully deployed in two real-world industrial recommendation scenarios, i.e. product and short video recommendation scenarios in Guess What You Like business domain in the homepage of Taobao App (a leading e-commerce platform with DAU > 300M), to serve the major online traffic.

The extant insurance literature demonstrates a paucity of finite-sample valid prediction intervals of future insurance claims in the regression setting. To address this challenge, this article proposes a new strategy that converts a predictive method in the unsupervised iid (independent identically distributed) setting to a predictive method in the regression setting. In particular, it enables an actuary to obtain infinitely many finite-sample valid prediction intervals in the regression setting.

In representation learning, uniformity refers to the uniform feature distribution in the latent space (i.e., unit hypersphere). Previous work has shown that improving uniformity contributes to the learning of under-represented classes. However, most of the previous work focused on classification; the representation space of imbalanced regression remains unexplored. Classification-based methods are not suitable for regression tasks because they cluster features into distinct groups without considering the continuous and ordered nature essential for regression. In a geometric aspect, we uniquely focus on ensuring uniformity in the latent space for imbalanced regression through two key losses: enveloping and homogeneity. The enveloping loss encourages the induced trace to uniformly occupy the surface of a hypersphere, while the homogeneity loss ensures smoothness, with representations evenly spaced at consistent intervals. Our method integrates these geometric principles into the data representations via a Surrogate-driven Representation Learning (SRL) framework. Experiments with real-world regression and operator learning tasks highlight the importance of uniformity in imbalanced regression and validate the efficacy of our geometry-based loss functions.

Negative binomial regression is essential for analyzing over-dispersed count data in in comparative studies, but parameter estimation becomes computationally challenging in large screens requiring millions of comparisons. We investigate using a pre-trained transformer to produce estimates of negative binomial regression parameters from observed count data, trained through synthetic data generation to learn to invert the process of generating counts from parameters. The transformer method achieved better parameter accuracy than maximum likelihood optimization while being 20 times faster. However, comparisons unexpectedly revealed that method of moment estimates performed as well as maximum likelihood optimization in accuracy, while being 1,000 times faster and producing better-calibrated and more powerful tests, making it the most efficient solution for this application.

Discovering governing equations from observational data remains a fundamental challenge in scientific modeling, particularly when the underlying mathematical structure is unknown. Traditional sparse identification methods like SINDy excel at discovering parsimonious models but require researchers to specify candidate basis functions a priori, a limitation that often leads to model failure when critical terms are omitted or when systems exhibit unconventional dynamics. Purely symbolic regression approaches offer unlimited flexibility but struggle with noise sensitivity and frequently produce overly complex, unstable equations. We present AutoSINDy, a hybrid Discovery-then-Solve framework that combines the exploratory power of symbolic regression with the robust sparsity-promoting capabilities of SINDy. Our method operates in three stages: (1) PySR-based symbolic regression discovers candidate functional forms from bootstrapped data chunks; (2) a curation pipeline decomposes, expands, and filters these expressions using collinearity analysis to construct a minimal yet comprehensive library; and (3) SINDy identifies sparse governing equations from this custom-tailored library. Extensive experiments across canonical nonlinear systems demonstrate that AutoSINDy consistently recovers ground-truth equations even under high observational noise, achieving a ground-truth recovery rate of 92.8% across all trials. Compared with standard SINDy using enriched libraries and standalone symbolic regression, AutoSINDy achieves higher predictive accuracy, superior generalization to unseen trajectories, and substantially lower symbolic complexity.

Temporal point processes (TPP) are a natural tool for modeling event-based data. Among all TPP models, Hawkes processes have proven to be the most widely used, mainly due to their adequate modeling for various applications, particularly when considering exponential or non-parametric kernels. Although non-parametric kernels are an option, such models require large datasets. While exponential kernels are more data efficient and relevant for specific applications where events immediately trigger more events, they are ill-suited for applications where latencies need to be estimated, such as in neuroscience. This work aims to offer an efficient solution to TPP inference using general parametric kernels with finite support. The developed solution consists of a fast ell_2 gradient-based solver leveraging a discretized version of the events. After theoretically supporting the use of discretization, the statistical and computational efficiency of the novel approach is demonstrated through various numerical experiments. Finally, the method's effectiveness is evaluated by modeling the occurrence of stimuli-induced patterns from brain signals recorded with magnetoencephalography (MEG). Given the use of general parametric kernels, results show that the proposed approach leads to an improved estimation of pattern latency than the state-of-the-art.

Large Language Models (LLMs) have recently been successfully applied to regression tasks -- such as time series forecasting and tabular prediction -- by leveraging their in-context learning abilities. However, their autoregressive decoding process may be ill-suited to continuous-valued outputs, where obtaining predictive distributions over numerical targets requires repeated sampling, leading to high computational cost and inference time. In this work, we investigate whether distributional properties of LLM predictions can be recovered without explicit autoregressive generation. To this end, we study a set of regression probes trained to predict statistical functionals (e.g., mean, median, quantiles) of the LLM's numerical output distribution directly from its internal representations. Our results suggest that LLM embeddings carry informative signals about summary statistics of their predictive distributions, including the numerical uncertainty. This investigation opens up new questions about how LLMs internally encode uncertainty in numerical tasks, and about the feasibility of lightweight alternatives to sampling-based approaches for uncertainty-aware numerical predictions.

This paper presents a computationally feasible method to compute rigorous bounds on the interval-generalisation of regression analysis to account for epistemic uncertainty in the output variables. The new iterative method uses machine learning algorithms to fit an imprecise regression model to data that consist of intervals rather than point values. The method is based on a single-layer interval neural network which can be trained to produce an interval prediction. It seeks parameters for the optimal model that minimizes the mean squared error between the actual and predicted interval values of the dependent variable using a first-order gradient-based optimization and interval analysis computations to model the measurement imprecision of the data. An additional extension to a multi-layer neural network is also presented. We consider the explanatory variables to be precise point values, but the measured dependent values are characterized by interval bounds without any probabilistic information. The proposed iterative method estimates the lower and upper bounds of the expectation region, which is an envelope of all possible precise regression lines obtained by ordinary regression analysis based on any configuration of real-valued points from the respective y-intervals and their x-values.

The asymptotically precise estimation of the generalization of kernel methods has recently received attention due to the parallels between neural networks and their associated kernels. However, prior works derive such estimates for training by kernel ridge regression (KRR), whereas neural networks are typically trained with gradient descent (GD). In the present work, we consider the training of kernels with a family of spectral algorithms specified by profile h(lambda), and including KRR and GD as special cases. Then, we derive the generalization error as a functional of learning profile h(lambda) for two data models: high-dimensional Gaussian and low-dimensional translation-invariant model. Under power-law assumptions on the spectrum of the kernel and target, we use our framework to (i) give full loss asymptotics for both noisy and noiseless observations (ii) show that the loss localizes on certain spectral scales, giving a new perspective on the KRR saturation phenomenon (iii) conjecture, and demonstrate for the considered data models, the universality of the loss w.r.t. non-spectral details of the problem, but only in case of noisy observation.

Class probabilities predicted by most multiclass classifiers are uncalibrated, often tending towards over-confidence. With neural networks, calibration can be improved by temperature scaling, a method to learn a single corrective multiplicative factor for inputs to the last softmax layer. On non-neural models the existing methods apply binary calibration in a pairwise or one-vs-rest fashion. We propose a natively multiclass calibration method applicable to classifiers from any model class, derived from Dirichlet distributions and generalising the beta calibration method from binary classification. It is easily implemented with neural nets since it is equivalent to log-transforming the uncalibrated probabilities, followed by one linear layer and softmax. Experiments demonstrate improved probabilistic predictions according to multiple measures (confidence-ECE, classwise-ECE, log-loss, Brier score) across a wide range of datasets and classifiers. Parameters of the learned Dirichlet calibration map provide insights to the biases in the uncalibrated model.

We begin the study of list-decodable linear regression using batches. In this setting only an alpha in (0,1] fraction of the batches are genuine. Each genuine batch contains ge n i.i.d. samples from a common unknown distribution and the remaining batches may contain arbitrary or even adversarial samples. We derive a polynomial time algorithm that for any nge tilde Omega(1/alpha) returns a list of size mathcal O(1/alpha^2) such that one of the items in the list is close to the true regression parameter. The algorithm requires only mathcal{O}(d/alpha^2) genuine batches and works under fairly general assumptions on the distribution. The results demonstrate the utility of batch structure, which allows for the first polynomial time algorithm for list-decodable regression, which may be impossible for the non-batch setting, as suggested by a recent SQ lower bound diakonikolas2021statistical for the non-batch setting.

In this paper, we introduce the idea of decomposing the residuals of regression with respect to the data instances instead of features. This allows us to determine the effects of each individual instance on the model and each other, and in doing so makes for a model-agnostic method of identifying instances of interest. In doing so, we can also determine the appropriateness of the model and data in the wider context of a given study. The paper focuses on the possible applications that such a framework brings to the relatively unexplored field of instance analysis in the context of Explainable AI tasks.

Noise plagues many numerical datasets, where the recorded values in the data may fail to match the true underlying values due to reasons including: erroneous sensors, data entry/processing mistakes, or imperfect human estimates. We consider general regression settings with covariates and a potentially corrupted response whose observed values may contain errors. By accounting for various uncertainties, we introduced veracity scores that distinguish between genuine errors and natural data fluctuations, conditioned on the available covariate information in the dataset. We propose a simple yet efficient filtering procedure for eliminating potential errors, and establish theoretical guarantees for our method. We also contribute a new error detection benchmark involving 5 regression datasets with real-world numerical errors (for which the true values are also known). In this benchmark and additional simulation studies, our method identifies incorrect values with better precision/recall than other approaches.

Discovering the underlying mathematical expressions describing a dataset is a core challenge for artificial intelligence. This is the problem of symbolic regression. Despite recent advances in training neural networks to solve complex tasks, deep learning approaches to symbolic regression are underexplored. We propose a framework that leverages deep learning for symbolic regression via a simple idea: use a large model to search the space of small models. Specifically, we use a recurrent neural network to emit a distribution over tractable mathematical expressions and employ a novel risk-seeking policy gradient to train the network to generate better-fitting expressions. Our algorithm outperforms several baseline methods (including Eureqa, the gold standard for symbolic regression) in its ability to exactly recover symbolic expressions on a series of benchmark problems, both with and without added noise. More broadly, our contributions include a framework that can be applied to optimize hierarchical, variable-length objects under a black-box performance metric, with the ability to incorporate constraints in situ, and a risk-seeking policy gradient formulation that optimizes for best-case performance instead of expected performance.

Aiming to generalize the label knowledge from a source domain with continuous outputs to an unlabeled target domain, Domain Adaptation Regression (DAR) is developed for complex practical learning problems. However, due to the continuity problem in regression, existing conditional distribution alignment theory and methods with discrete prior, which are proven to be effective in classification settings, are no longer applicable. In this work, focusing on the feasibility problems in DAR, we establish the sufficiency theory for the regression model, which shows the generalization error can be sufficiently dominated by the cross-domain conditional discrepancy. Further, to characterize conditional discrepancy with continuous conditioning variable, a novel Conditional Operator Discrepancy (COD) is proposed, which admits the metric property on conditional distributions via the kernel embedding theory. Finally, to minimize the discrepancy, a COD-based conditional invariant representation learning model is proposed, and the reformulation is derived to show that reasonable modifications on moment statistics can further improve the discriminability of the adaptation model. Extensive experiments on standard DAR datasets verify the validity of theoretical results and the superiority over SOTA DAR methods.

Recent advancements in data-driven weather forecasting models have delivered deterministic models that outperform the leading operational forecast systems based on traditional, physics-based models. However, these data-driven models are typically trained with a mean squared error loss function, which causes smoothing of fine scales through a "double penalty" effect. We develop a simple, parameter-free modification to this loss function that avoids this problem by separating the loss attributable to decorrelation from the loss attributable to spectral amplitude errors. Fine-tuning the GraphCast model with this new loss function results in sharp deterministic weather forecasts, an increase of the model's effective resolution from 1,250km to 160km, improvements to ensemble spread, and improvements to predictions of tropical cyclone strength and surface wind extremes.

We study the problem of predicting numeric labels that are constrained to the integers or to a subrange of the integers. For example, the number of up-votes on social media posts, or the number of bicycles available at a public rental station. While it is possible to model these as continuous values, and to apply traditional regression, this approach changes the underlying distribution on the labels from discrete to continuous. Discrete distributions have certain benefits, which leads us to the question whether such integer labels can be modeled directly by a discrete distribution, whose parameters are predicted from the features of a given instance. Moreover, we focus on the use case of output distributions of neural networks, which adds the requirement that the parameters of the distribution be continuous so that backpropagation and gradient descent may be used to learn the weights of the network. We investigate several options for such distributions, some existing and some novel, and test them on a range of tasks, including tabular learning, sequential prediction and image generation. We find that overall the best performance comes from two distributions: Bitwise, which represents the target integer in bits and places a Bernoulli distribution on each, and a discrete analogue of the Laplace distribution, which uses a distribution with exponentially decaying tails around a continuous mean.

Decoding-based regression, which reformulates regression as a sequence generation task, has emerged as a promising paradigm of applying large language models for numerical prediction. However, its progress is hindered by the misalignment between discrete token-level objectives (e.g., cross-entropy) and continuous numerical values. Existing approaches relying on token-level constraints often fail to capture the global magnitude of the target value, limiting their precision and generalization. In this paper, we propose to unlock the potential of decoding-based regression via Reinforcement Learning (RL). We formulate the generation process as a Markov Decision Process, utilizing sequence-level rewards to enforce global numerical coherence. Extensive experiments on tabular regression and code metric regression demonstrate that our method (specifically with ReMax and GRPO) consistently outperforms both state-of-the-art token-level baselines and traditional regression heads, showing the superiority of introducing sequence-level signals. Our analysis further reveals that RL significantly enhances sampling efficiency and predictive precision, establishing decoding-based regression as a robust and accurate paradigm for general-purpose numerical prediction.

We propose a computationally efficient inferential procedure for longitudinal function-on-function regression. The method follows a marginal three-step approach: (1) fit massive pointwise longitudinal scalar-on-function regression models, (2) smooth the resulting estimates along the bivariate functional domain, and (3) compute confidence bands using either an analytic approach for Gaussian data or a cluster bootstrap for Gaussian or non-Gaussian data. Simulation studies demonstrate that the proposed method achieves accurate estimation and valid inference, while substantially reducing computational burden compared to existing approaches. Methods are motivated by a physical activity intervention trial in older adults where high-dimensional wearable data were collected longitudinally across multiple visits. Our applications reveal significant increases in physical activity in the morning using interpersonal intervention strategies, but not intrapersonal strategies. The proposed methods are implemented in an R package.

This paper considers the problem of variable selection allowing for parameter instability. It distinguishes between signal and pseudo-signal variables that are correlated with the target variable, and noise variables that are not, and investigate the asymptotic properties of the One Covariate at a Time Multiple Testing (OCMT) method proposed by Chudik et al. (2018) under parameter insatiability. It is established that OCMT continues to asymptotically select an approximating model that includes all the signals and none of the noise variables. Properties of post selection regressions are also investigated, and in-sample fit of the selected regression is shown to have the oracle property. The theoretical results support the use of unweighted observations at the selection stage of OCMT, whilst applying down-weighting of observations only at the forecasting stage. Monte Carlo and empirical applications show that OCMT without down-weighting at the selection stage yields smaller mean squared forecast errors compared to Lasso, Adaptive Lasso, and boosting.

We propose causal isotonic calibration, a novel nonparametric method for calibrating predictors of heterogeneous treatment effects. Furthermore, we introduce cross-calibration, a data-efficient variant of calibration that eliminates the need for hold-out calibration sets. Cross-calibration leverages cross-fitted predictors and generates a single calibrated predictor using all available data. Under weak conditions that do not assume monotonicity, we establish that both causal isotonic calibration and cross-calibration achieve fast doubly-robust calibration rates, as long as either the propensity score or outcome regression is estimated accurately in a suitable sense. The proposed causal isotonic calibrator can be wrapped around any black-box learning algorithm, providing robust and distribution-free calibration guarantees while preserving predictive performance.

In an industrial group like Safran, numerical simulations of physical phenomena are integral to most design processes. At Safran's corporate research center, we enhance these processes by developing fast and reliable surrogate models for various physics. We focus here on two technologies developed in recent years. The first is a physical reduced-order modeling method for non-linear structural mechanics and thermal analysis, used for calculating the lifespan of high-pressure turbine blades and performing heat analysis of high-pressure compressors. The second technology involves learning physics simulations with non-parameterized geometrical variability using classical machine learning tools, such as Gaussian process regression. Finally, we present our contributions to the open-source and open-data community.

This article introduces Regression Discontinuity Design (RDD) with Distribution-Valued Outcomes (R3D), extending the standard RDD framework to settings where the outcome is a distribution rather than a scalar. Such settings arise when treatment is assigned at a higher level of aggregation than the outcome-for example, when a subsidy is allocated based on a firm-level revenue cutoff while the outcome of interest is the distribution of employee wages within the firm. Since standard RDD methods cannot accommodate such two-level randomness, I propose a novel approach based on random distributions. The target estimand is a "local average quantile treatment effect", which averages across random quantiles. To estimate this target, I introduce two related approaches: one that extends local polynomial regression to random quantiles and another based on local Fr\'echet regression, a form of functional regression. For both estimators, I establish asymptotic normality and develop uniform, debiased confidence bands together with a data-driven bandwidth selection procedure. Simulations validate these theoretical properties and show existing methods to be biased and inconsistent in this setting. I then apply the proposed methods to study the effects of gubernatorial party control on within-state income distributions in the US, using a close-election design. The results suggest a classic equality-efficiency tradeoff under Democratic governorship, driven by reductions in income at the top of the distribution.

We investigate the learning of implicit neural representation (INR) using an overparameterized multilayer perceptron (MLP) via a novel nonparametric teaching perspective. The latter offers an efficient example selection framework for teaching nonparametrically defined (viz. non-closed-form) target functions, such as image functions defined by 2D grids of pixels. To address the costly training of INRs, we propose a paradigm called Implicit Neural Teaching (INT) that treats INR learning as a nonparametric teaching problem, where the given signal being fitted serves as the target function. The teacher then selects signal fragments for iterative training of the MLP to achieve fast convergence. By establishing a connection between MLP evolution through parameter-based gradient descent and that of function evolution through functional gradient descent in nonparametric teaching, we show for the first time that teaching an overparameterized MLP is consistent with teaching a nonparametric learner. This new discovery readily permits a convenient drop-in of nonparametric teaching algorithms to broadly enhance INR training efficiency, demonstrating 30%+ training time savings across various input modalities.

The paper shows that the application of the fixed-effect multiple linear regression model to an overparameterized dataset is equivalent to fitting the data with a hyper-curve parameterized by a single scalar parameter. This equivalence allows for a predictor-focused approach, where each predictor is described by a function of the chosen parameter. It is proven that a linear model will produce exact predictions even in the presence of nonlinear dependencies that violate the model assumptions. Parameterization in terms of the dependent variable and the monomial basis in the predictor function space are applied here to both synthetic and experimental data. The hyper-curve approach is especially suited for the regularization of problems with noise in predictor variables and can be used to remove noisy and "improper" predictors from the model.

Language models have recently been shown capable of performing regression tasks wherein numeric predictions are represented as decoded strings. In this work, we provide theoretical grounds for this capability and furthermore investigate the utility of causal auto-regressive sequence models when they are applied to any feature representation. We find that, despite being trained in the usual way - for next-token prediction via cross-entropy loss - decoding-based regression is as performant as traditional approaches for tabular regression tasks, while being flexible enough to capture arbitrary distributions, such as in the task of density estimation.

Our motivation is to shed light the performance of the widely popular "R-Learner." Like many other methods for estimating conditional average treatment effects (CATEs), R-Learning can be expressed as a weighted pseudo-outcome regression (POR). Previous comparisons of POR techniques have paid careful attention to the choice of pseudo-outcome transformation. However, we argue that the dominant driver of performance is actually the choice of weights. Specifically, we argue that R-Learning implicitly performs an inverse-variance weighted form of POR. These weights stabilize the regression and allow for convenient simplifications of bias terms.

We present a method to integrate Large Language Models (LLMs) and traditional tabular data classification techniques, addressing LLMs challenges like data serialization sensitivity and biases. We introduce two strategies utilizing LLMs for ranking categorical variables and generating priors on correlations between continuous variables and targets, enhancing performance in few-shot scenarios. We focus on Logistic Regression, introducing MonotonicLR that employs a non-linear monotonic function for mapping ordinals to cardinals while preserving LLM-determined orders. Validation against baseline models reveals the superior performance of our approach, especially in low-data scenarios, while remaining interpretable.

With the rise of large language models (LLMs) for flexibly processing information as strings, a natural application is regression, specifically by preprocessing string representations into LLM embeddings as downstream features for metric prediction. In this paper, we provide one of the first comprehensive investigations into embedding-based regression and demonstrate that LLM embeddings as features can be better for high-dimensional regression tasks than using traditional feature engineering. This regression performance can be explained in part due to LLM embeddings over numeric data inherently preserving Lipschitz continuity over the feature space. Furthermore, we quantify the contribution of different model effects, most notably model size and language understanding, which we find surprisingly do not always improve regression performance.

Many recent machine learning tasks focus to develop models that can generalize to unseen distributions. Domain generalization (DG) has become one of the key topics in various fields. Several literatures show that DG can be arbitrarily hard without exploiting target domain information. To address this issue, test-time adaptive (TTA) methods are proposed. Existing TTA methods require offline target data or extra sophisticated optimization procedures during the inference stage. In this work, we adopt Non-Parametric Classifier to perform the test-time Adaptation (AdaNPC). In particular, we construct a memory that contains the feature and label pairs from training domains. During inference, given a test instance, AdaNPC first recalls K closed samples from the memory to vote for the prediction, and then the test feature and predicted label are added to the memory. In this way, the sample distribution in the memory can be gradually changed from the training distribution towards the test distribution with very little extra computation cost. We theoretically justify the rationality behind the proposed method. Besides, we test our model on extensive numerical experiments. AdaNPC significantly outperforms competitive baselines on various DG benchmarks. In particular, when the adaptation target is a series of domains, the adaptation accuracy of AdaNPC is 50% higher than advanced TTA methods. The code is available at https://github.com/yfzhang114/AdaNPC.

Symbolic regression corresponds to an ensemble of techniques that allow to uncover an analytical equation from data. Through a closed form formula, these techniques provide great advantages such as potential scientific discovery of new laws, as well as explainability, feature engineering as well as fast inference. Similarly, deep learning based techniques has shown an extraordinary ability of modeling complex patterns. The present paper aims at applying a recent end-to-end symbolic regression technique, i.e. the equation learner (EQL), to get an analytical equation for wind speed forecasting. We show that it is possible to derive an analytical equation that can achieve reasonable accuracy for short term horizons predictions only using few number of features.

We study the problem of single-image zero-shot 3D shape reconstruction. Recent works learn zero-shot shape reconstruction through generative modeling of 3D assets, but these models are computationally expensive at train and inference time. In contrast, the traditional approach to this problem is regression-based, where deterministic models are trained to directly regress the object shape. Such regression methods possess much higher computational efficiency than generative methods. This raises a natural question: is generative modeling necessary for high performance, or conversely, are regression-based approaches still competitive? To answer this, we design a strong regression-based model, called ZeroShape, based on the converging findings in this field and a novel insight. We also curate a large real-world evaluation benchmark, with objects from three different real-world 3D datasets. This evaluation benchmark is more diverse and an order of magnitude larger than what prior works use to quantitatively evaluate their models, aiming at reducing the evaluation variance in our field. We show that ZeroShape not only achieves superior performance over state-of-the-art methods, but also demonstrates significantly higher computational and data efficiency.

In this research, we aim to compare the performance of different classical machine learning models and neural networks in identifying the frequency of occurrence of each digit in a given number. It has various applications in machine learning and computer vision, e.g. for obtaining the frequency of a target object in a visual scene. We considered this problem as a hybrid of classification and regression tasks. We carefully create our own datasets to observe systematic differences between different methods. We evaluate each of the methods using different metrics across multiple datasets.The metrics of performance used were the root mean squared error and mean absolute error for regression evaluation, and accuracy for classification performance evaluation. We observe that decision trees and random forests overfit to the dataset, due to their inherent bias, and are not able to generalize well. We also observe that the neural networks significantly outperform the classical machine learning models in terms of both the regression and classification metrics for both the 6-digit and 10-digit number datasets. Dataset and code are available on github.

We analyze how well pre-trained large language models (e.g., Llama2, GPT-4, Claude 3, etc) can do linear and non-linear regression when given in-context examples, without any additional training or gradient updates. Our findings reveal that several large language models (e.g., GPT-4, Claude 3) are able to perform regression tasks with a performance rivaling (or even outperforming) that of traditional supervised methods such as Random Forest, Bagging, or Gradient Boosting. For example, on the challenging Friedman #2 regression dataset, Claude 3 outperforms many supervised methods such as AdaBoost, SVM, Random Forest, KNN, or Gradient Boosting. We then investigate how well the performance of large language models scales with the number of in-context exemplars. We borrow from the notion of regret from online learning and empirically show that LLMs are capable of obtaining a sub-linear regret.

Recent advances to combine structured regression models and deep neural networks for better interpretability, more expressiveness, and statistically valid uncertainty quantification demonstrate the versatility of semi-structured neural networks (SSNs). We show that techniques to properly identify the contributions of the different model components in SSNs, however, lead to suboptimal network estimation, slower convergence, and degenerated or erroneous predictions. In order to solve these problems while preserving favorable model properties, we propose a non-invasive post-hoc orthogonalization (PHO) that guarantees identifiability of model components and provides better estimation and prediction quality. Our theoretical findings are supported by numerical experiments, a benchmark comparison as well as a real-world application to COVID-19 infections.

In many industries, predicting metric outcomes of large systems is a fundamental problem, driven largely by traditional tabular regression. However, such methods struggle on complex systems data in the wild such as configuration files or system logs, where feature engineering is often infeasible. We propose text-to-text regression as a general, scalable alternative. For predicting resource efficiency on Borg, Google's massive compute cluster scheduling system, a 60M parameter encoder-decoder, trained from random initialization, achieves up to a near perfect 0.99 (0.9 average) rank correlation across the entire fleet, and 100x lower MSE than tabular approaches. The model also easily adapts to new tasks in only 500 few-shot examples and captures the densities of complex outcome distributions. Ablation studies highlight the importance of using encoders, increasing sequence length, and the model's inherent uncertainty quantification. These findings pave the way for universal simulators of real-world outcomes.

We develop a data-driven information-theoretic framework for sharp partial identification of causal effects under unmeasured confounding. Existing approaches often rely on restrictive assumptions, such as bounded or discrete outcomes; require external inputs (for example, instrumental variables, proxies, or user-specified sensitivity parameters); necessitate full structural causal model specifications; or focus solely on population-level averages while neglecting covariate-conditional effects. We overcome all four limitations simultaneously by establishing novel information-theoretic, data-driven divergence bounds. Our key theoretical contribution shows that the f-divergence between the observational distribution P(Y | A = a, X = x) and the interventional distribution P(Y | do(A = a), X = x) is upper bounded by a function of the propensity score alone. This result enables sharp partial identification of conditional causal effects directly from observational data, without requiring external sensitivity parameters, auxiliary variables, full structural specifications, or outcome boundedness assumptions. For practical implementation, we develop a semiparametric estimator satisfying Neyman orthogonality (Chernozhukov et al., 2018), which ensures root-n consistent inference even when nuisance functions are estimated via flexible machine learning methods. Simulation studies and real-world data applications, implemented in the GitHub repository (https://github.com/yonghanjung/Information-Theretic-Bounds), demonstrate that our framework provides tight and valid causal bounds across a wide range of data-generating processes.

The study emphasizes the challenge of finding the optimal trade-off between bias and variance, especially as hyperparameter optimization increases in complexity. Through empirical analysis, three hyperparameter tuning algorithms Tree-structured Parzen Estimator (TPE), Genetic Search, and Random Search are evaluated across regression and classification tasks. The results show that nonlinear models, with properly tuned hyperparameters, significantly outperform linear models. Interestingly, Random Search excelled in regression tasks, while TPE was more effective for classification tasks. This suggests that there is no one-size-fits-all solution, as different algorithms perform better depending on the task and model type. The findings underscore the importance of selecting the appropriate tuning method and highlight the computational challenges involved in optimizing machine learning models, particularly as search spaces expand.

Covariates provide valuable information on external factors that influence time series and are critical in many real-world time series forecasting tasks. For example, in retail, covariates may indicate promotions or peak dates such as holiday seasons that heavily influence demand forecasts. Recent advances in pretraining large language model architectures for time series forecasting have led to highly accurate forecasters. However, the majority of these models do not readily use covariates as they are often specific to a certain task or domain. This paper introduces a new method to incorporate covariates into pretrained time series forecasting models. Our proposed approach incorporates covariate information into pretrained forecasting models through modular blocks that inject past and future covariate information, without necessarily modifying the pretrained model in consideration. In order to evaluate our approach, we introduce a benchmark composed of 32 different synthetic datasets with varying dynamics to evaluate the effectivity of forecasting models with covariates. Extensive evaluations on both synthetic and real datasets show that our approach effectively incorporates covariate information into pretrained models, outperforming existing baselines.

It is commonplace to encounter heterogeneous or nonstationary data, of which the underlying generating process changes across domains or over time. Such a distribution shift feature presents both challenges and opportunities for causal discovery. In this paper, we develop a framework for causal discovery from such data, called Constraint-based causal Discovery from heterogeneous/NOnstationary Data (CD-NOD), to find causal skeleton and directions and estimate the properties of mechanism changes. First, we propose an enhanced constraint-based procedure to detect variables whose local mechanisms change and recover the skeleton of the causal structure over observed variables. Second, we present a method to determine causal orientations by making use of independent changes in the data distribution implied by the underlying causal model, benefiting from information carried by changing distributions. After learning the causal structure, next, we investigate how to efficiently estimate the "driving force" of the nonstationarity of a causal mechanism. That is, we aim to extract from data a low-dimensional representation of changes. The proposed methods are nonparametric, with no hard restrictions on data distributions and causal mechanisms, and do not rely on window segmentation. Furthermore, we find that data heterogeneity benefits causal structure identification even with particular types of confounders. Finally, we show the connection between heterogeneity/nonstationarity and soft intervention in causal discovery. Experimental results on various synthetic and real-world data sets (task-fMRI and stock market data) are presented to demonstrate the efficacy of the proposed methods.

Conformal prediction is a theoretically grounded framework for constructing predictive intervals. We study conformal prediction with missing values in the covariates -- a setting that brings new challenges to uncertainty quantification. We first show that the marginal coverage guarantee of conformal prediction holds on imputed data for any missingness distribution and almost all imputation functions. However, we emphasize that the average coverage varies depending on the pattern of missing values: conformal methods tend to construct prediction intervals that under-cover the response conditionally to some missing patterns. This motivates our novel generalized conformalized quantile regression framework, missing data augmentation, which yields prediction intervals that are valid conditionally to the patterns of missing values, despite their exponential number. We then show that a universally consistent quantile regression algorithm trained on the imputed data is Bayes optimal for the pinball risk, thus achieving valid coverage conditionally to any given data point. Moreover, we examine the case of a linear model, which demonstrates the importance of our proposal in overcoming the heteroskedasticity induced by missing values. Using synthetic and data from critical care, we corroborate our theory and report improved performance of our methods.

Split conformal prediction has recently sparked great interest due to its ability to provide formally guaranteed uncertainty sets or intervals for predictions made by black-box neural models, ensuring a predefined probability of containing the actual ground truth. While the original formulation assumes data exchangeability, some extensions handle non-exchangeable data, which is often the case in many real-world scenarios. In parallel, some progress has been made in conformal methods that provide statistical guarantees for a broader range of objectives, such as bounding the best F_1-score or minimizing the false negative rate in expectation. In this paper, we leverage and extend these two lines of work by proposing non-exchangeable conformal risk control, which allows controlling the expected value of any monotone loss function when the data is not exchangeable. Our framework is flexible, makes very few assumptions, and allows weighting the data based on its relevance for a given test example; a careful choice of weights may result on tighter bounds, making our framework useful in the presence of change points, time series, or other forms of distribution drift. Experiments with both synthetic and real world data show the usefulness of our method.

Machine learning models will often fail when deployed in an environment with a data distribution that is different than the training distribution. When multiple environments are available during training, many methods exist that learn representations which are invariant across the different distributions, with the hope that these representations will be transportable to unseen domains. In this work, we present a nonparametric strategy for learning invariant representations based on the recently-proposed Nadaraya-Watson (NW) head. The NW head makes a prediction by comparing the learned representations of the query to the elements of a support set that consists of labeled data. We demonstrate that by manipulating the support set, one can encode different causal assumptions. In particular, restricting the support set to a single environment encourages the model to learn invariant features that do not depend on the environment. We present a causally-motivated setup for our modeling and training strategy and validate on three challenging real-world domain generalization tasks in computer vision.

Methods for neural network hyperparameter optimization and meta-modeling are computationally expensive due to the need to train a large number of model configurations. In this paper, we show that standard frequentist regression models can predict the final performance of partially trained model configurations using features based on network architectures, hyperparameters, and time-series validation performance data. We empirically show that our performance prediction models are much more effective than prominent Bayesian counterparts, are simpler to implement, and are faster to train. Our models can predict final performance in both visual classification and language modeling domains, are effective for predicting performance of drastically varying model architectures, and can even generalize between model classes. Using these prediction models, we also propose an early stopping method for hyperparameter optimization and meta-modeling, which obtains a speedup of a factor up to 6x in both hyperparameter optimization and meta-modeling. Finally, we empirically show that our early stopping method can be seamlessly incorporated into both reinforcement learning-based architecture selection algorithms and bandit based search methods. Through extensive experimentation, we empirically show our performance prediction models and early stopping algorithm are state-of-the-art in terms of prediction accuracy and speedup achieved while still identifying the optimal model configurations.

Clinical trials or studies oftentimes require long-term and/or costly follow-up of participants to evaluate a novel treatment/drug/vaccine. There has been increasing interest in the past few decades in using short-term surrogate outcomes as a replacement of the primary outcome i.e., in using the surrogate outcome, which can potentially be observed sooner, to make inference about the treatment effect on the long-term primary outcome. Very few of the available statistical methods to evaluate a surrogate are applicable to settings where both the surrogate and the primary outcome are time-to-event outcomes subject to censoring. Methods that can handle this setting tend to require parametric assumptions or be limited to assessing only the restricted mean survival time. In this paper, we propose a non-parametric approach to evaluate a censored surrogate outcome, such as time to progression, when the primary outcome is also a censored time-to-event outcome, such as time to death, and the treatment effect of interest is the difference in overall survival. Specifically, we define the proportion of the treatment effect on the primary outcome that is explained (PTE) by the censored surrogate outcome in this context, and estimate this proportion by defining and deriving an optimal transformation of the surrogate information. Our approach provides the added advantage of relaxed assumptions to guarantee that the true PTE is within (0,1), along with being model-free. Finite sample performance of our estimators are illustrated via extensive simulation studies and a real data application examining progression-free survival as a surrogate for overall survival for patients with metastatic colorectal cancer.

Uniform random exploration in decision-making systems supports off-policy learning via supervision but incurs high regret, making it impractical for many applications. Conversely, non-uniform exploration offers better immediate performance but lacks support for off-policy learning. Recent research suggests that regression oracles can bridge this gap by combining non-uniform exploration with supervised learning. In this paper, we analyze these approaches within a real-world industrial context at Adyen, a large global payments processor characterized by batch logged delayed feedback, short-term memory, and dynamic action spaces under the Empirical Risk Minimization (ERM) framework. Our analysis reveals that while regression oracles significantly improve performance, they introduce challenges due to rigid algorithmic assumptions. Specifically, we observe that as a policy improves, subsequent generations may perform worse due to shifts in the reward distribution and increased class imbalance in the training data. This degradation occurs de spite improvements in other aspects of the training data, leading to decreased performance in successive policy iterations. We further explore the long-term impact of regression oracles, identifying a potential "oscillation effect." This effect arises when regression oracles influence probability estimates and the realizability of subsequent policy models, leading to fluctuations in performance across iterations. Our findings highlight the need for more adaptable algorithms that can leverage the benefits of regression oracles without introducing instability in policy performance over time.

Uncertainty quantification (UQ) is vital for trustworthy deep learning, yet existing methods are either computationally intensive, such as Bayesian or ensemble methods, or provide only partial, task-specific estimates, such as single-forward-pass techniques. In this paper, we propose a post-hoc single-forward-pass framework that jointly captures aleatoric and epistemic uncertainty without modifying or retraining pretrained models. Our method applies Split-Point Analysis (SPA) to decompose predictive residuals into upper and lower subsets, computing Mean Absolute Residuals (MARs) on each side. We prove that, under ideal conditions, the total MAR equals the harmonic mean of subset MARs; deviations define a novel Self-consistency Discrepancy Score (SDS) for fine-grained epistemic estimation across regression and classification. For regression, side-specific quantile regression yields prediction intervals with improved empirical coverage, which are further calibrated via SDS. For classification, when calibration data are available, we apply SPA-based calibration identities to adjust the softmax outputs and then compute predictive entropy on these calibrated probabilities. Extensive experiments on diverse regression and classification benchmarks demonstrate that our framework matches or exceeds several state-of-the-art UQ methods while incurring minimal overhead. Our source code is available at https://github.com/zzz0527/SPC-UQ.

Neural net classifiers trained on data with annotated class labels can also capture apparent visual similarity among categories without being directed to do so. We study whether this observation can be extended beyond the conventional domain of supervised learning: Can we learn a good feature representation that captures apparent similarity among instances, instead of classes, by merely asking the feature to be discriminative of individual instances? We formulate this intuition as a non-parametric classification problem at the instance-level, and use noise-contrastive estimation to tackle the computational challenges imposed by the large number of instance classes. Our experimental results demonstrate that, under unsupervised learning settings, our method surpasses the state-of-the-art on ImageNet classification by a large margin. Our method is also remarkable for consistently improving test performance with more training data and better network architectures. By fine-tuning the learned feature, we further obtain competitive results for semi-supervised learning and object detection tasks. Our non-parametric model is highly compact: With 128 features per image, our method requires only 600MB storage for a million images, enabling fast nearest neighbour retrieval at the run time.

A framework is proposed that addresses both conditional density estimation and latent variable discovery. The objective function maximizes explanation of variability in the data, achieved through the optimal transport barycenter generalized to a collection of conditional distributions indexed by a covariate --either given or latent-- in any suitable space. Theoretical results establish the existence of barycenters, a minimax formulation of optimal transport maps, and a general characterization of variability via the optimal transport cost. This framework leads to a family of non-parametric neural network-based algorithms, the BaryNet, with a supervised version that estimates conditional distributions and an unsupervised version that assigns latent variables. The efficacy of BaryNets is demonstrated by tests on both artificial and real-world data sets. A parallel drawn between autoencoders and the barycenter framework leads to the Barycentric autoencoder algorithm (BAE).

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their ability to capture uncertainty but they make strong assumptions about the observation noise, which might not be warranted in practice. In this work, we propose to leverage conformalized quantile regression which makes minimal assumptions about the observation noise and, as a result, models the target function in a more realistic and robust fashion which translates to quicker HPO convergence on empirical benchmarks. To apply our method in a multi-fidelity setting, we propose a simple, yet effective, technique that aggregates observed results across different resource levels and outperforms conventional methods across many empirical tasks.