Gaussian process (GP) regression is a popular surrogate modeling tool for computer simulations in engineering and scientific domains. However, it often struggles with high computational costs and low prediction accuracy when the simulation involves too many input variables. For some simulation models, the outputs may only be significantly influenced by a small subset of the input variables, referred to as the ``active variables''. We propose an optimal kernel learning approach to identify these active variables, thereby overcoming GP model limitations and enhancing system understanding. Our method approximates the original GP model's covariance function through a convex combination of kernel functions, each utilizing low-dimensional subsets of input variables. Inspired by the Fedorov-Wynn algorithm from optimal design literature, we develop an optimal kernel learning algorithm to determine this approximation. We incorporate the effect heredity principle, a concept borrowed from the field of ``design and analysis of experiments'', to facilitate efficient computation. Through several examples, we demonstrate that the proposed method provides competitive prediction and variable selection, with favorable computational performance in the examples considered. It is an effective solution for interpreting the surrogate GP regression and simplifying the complex underlying system.
We address the problem of active logistic regression in the realizable setting. It is well known that active learning can require exponentially fewer label queries compared to passive learning, in some cases using $\log \frac{1}{\eps}$ rather than $\poly(1/\eps)$ labels to get error $\eps$ larger than the optimum. We present the first algorithm that is polynomially competitive with the optimal algorithm on every input instance, up to a factor $d^2$ and factors polylogarithmic in the error and domain size. In particular, on a simple family of logistic threshold instances with a uniform distribution, our algorithm uses $\polylog(1/\eps)$ labels, whereas every passive learner requires $\Omega(1/\eps^2)$ labels. Our algorithm is based on sampling and can be extended to learn more general class of functions. We further support our theoretical results with experiments demonstrating performance gains for logistic regression compared to existing active learning algorithms.
Multimodal Large Language Models (MLLMs) show promise for image-based regression tasks, but current approaches face key limitations. Recent methods fine-tune MLLMs using preset output vocabularies and generic task-level prompts (e.g., "How would you rate this image?"), assuming this mimics human rating behavior. Our analysis reveals these approaches provide no benefit over image-only training. Models using preset vocabularies and generic prompts perform equivalently to image-only models, failing to leverage semantic understanding from textual input. We propose Regression via Transformer-Based Classification (RvTC), which replaces vocabulary-constrained classification with a flexible bin-based approach. Unlike approaches that address discretization errors through complex distributional modeling, RvTC eliminates manual vocabulary crafting through straightforward bin increase, achieving state-of-the-art performance on four image assessment datasets using only images. More importantly, we demonstrate that data-specific prompts dramatically improve performance. Unlike generic task descriptions, prompts containing semantic information about specific images enable MLLMs to leverage cross-modal understanding. On the AVA dataset, adding challenge titles to prompts improves correlations from 0.83 to 0.90, a new state-of-the-art. We demonstrate through empirical evidence from the AVA and AGIQA-3k datasets that MLLMs benefit from semantic prompt information surpassing mere statistical biases. This underscores the importance of incorporating meaningful textual context in multimodal regression tasks.
We consider the $[0,1]$-valued regression problem in the i.i.d. setting. In a related problem called cost-sensitive classification, \citet{foster21efficient} have shown that the log loss minimizer achieves an improved generalization bound compared to that of the squared loss minimizer in the sense that the bound scales with the cost of the best classifier, which can be arbitrarily small depending on the problem at hand. Such a result is often called a first-order bound. For $[0,1]$-valued regression, we first show that the log loss minimizer leads to a similar first-order bound. We then ask if there exists a loss function that achieves a variance-dependent bound (also known as a second order bound), which is a strict improvement upon first-order bounds. We answer this question in the affirmative by proposing a novel loss function called the betting loss. Our result is ``variance-adaptive'' in the sense that the bound is attained \textit{without any knowledge about the variance}, which is in contrast to modeling label (or reward) variance or the label distribution itself explicitly as part of the function class such as distributional reinforcement learning.
Imbalanced problems are prevalent in various real-world scenarios and are extensively explored in classification tasks. However, they also present challenges for regression tasks due to the rarity of certain target values. A common alternative is to employ balancing algorithms in preprocessing to address dataset imbalance. However, due to the variety of resampling methods and learning models, determining the optimal solution requires testing many combinations. Furthermore, the learning model, dataset, and evaluation metric affect the best strategies. This work proposes the Meta-learning for Imbalanced Regression (Meta-IR) framework, which diverges from existing literature by training meta-classifiers to recommend the best pipeline composed of the resampling strategy and learning model per task in a zero-shot fashion. The meta-classifiers are trained using a set of meta-features to learn how to map the meta-features to the classes indicating the best pipeline. We propose two formulations: Independent and Chained. Independent trains the meta-classifiers to separately indicate the best learning algorithm and resampling strategy. Chained involves a sequential procedure where the output of one meta-classifier is used as input for another to model intrinsic relationship factors. The Chained scenario showed superior performance, suggesting a relationship between the learning algorithm and the resampling strategy per task. Compared with AutoML frameworks, Meta-IR obtained better results. Moreover, compared with baselines of six learning algorithms and six resampling algorithms plus no resampling, totaling 42 (6 X 7) configurations, Meta-IR outperformed all of them. The code, data, and further information of the experiments can be found on GitHub: https://github.com/JusciAvelino/Meta-IR.
Understanding and predicting the activity of oxide perovskite catalysts for the oxygen evolution reaction (OER) requires descriptors that are both accurate and physically interpretable. While symbolic regression (SR) offers a path to discover such formulas, its performance degrades with high-dimensional inputs and small datasets. We present a two-phase framework that combines neural networks (NN), feature importance analysis, and symbolic regression (SR) to discover interpretable descriptors for OER activity in oxide perovskites. In Phase I, using a small dataset and seven structural features, we reproduce and improve the known {\mu}/t descriptor by engineering composite features and applying symbolic regression, achieving training and validation MAEs of 22.8 and 20.8 meV, respectively. In Phase II, we expand to 164 features, reduce dimensionality, and identify LUMO energy as a key electronic descriptor. A final formula using {\mu}/t, {\mu}/RA, and LUMO energy achieves improved accuracy (training and validation MAEs of 22.1 and 20.6 meV) with strong physical interpretability. Our results demonstrate that NN-guided symbolic regression enables accurate, interpretable, and physically meaningful descriptor discovery in data-scarce regimes, indicating interpretability need not sacrifice accuracy for materials informatics.
We study sparse regression codes (SPARC) for multiple access channels with multiple receive antennas, in non-coherent flat fading channels. We propose a novel practical decoder, referred to as maximum likelihood matching pursuit (MLMP), which greedily finds the support of the codewords of users with partial maximum likelihood metrics. As opposed to the conventional successive-cancellation based greedy algorithms, MLMP works as a successive-combining energy detector. We also propose MLMP modifications to improve the performance at high code rates. Our studies in short block lengths show that, even without any channel state information, SPARC with MLMP decoder achieves multi-user diversity in some scenarios, giving better error performance with multiple users than that of the corresponding single-user case. We also show that SPARC with MLMP performs better than conventional sparse recovery algorithms and pilot-aided transmissions with polar codes.
Reward models trained on human preference data have demonstrated strong effectiveness in aligning Large Language Models (LLMs) with human intent under the framework of Reinforcement Learning from Human Feedback (RLHF). However, RLHF remains vulnerable to reward hacking, where the policy exploits imperfections in the reward function rather than genuinely learning the intended behavior. Although significant efforts have been made to mitigate reward hacking, they predominantly focus on and evaluate in-distribution scenarios, where the training and testing data for the reward model share the same distribution. In this paper, we empirically show that state-of-the-art methods struggle in more challenging out-of-distribution (OOD) settings. We further demonstrate that incorporating fine-grained multi-attribute scores helps address this challenge. However, the limited availability of high-quality data often leads to weak performance of multi-objective reward functions, which can negatively impact overall performance and become the bottleneck. To address this issue, we propose a unified reward modeling framework that jointly trains Bradley--Terry (BT) single-objective and multi-objective regression-based reward functions using a shared embedding space. We theoretically establish a connection between the BT loss and the regression objective and highlight their complementary benefits. Specifically, the regression task enhances the single-objective reward function's ability to mitigate reward hacking in challenging OOD settings, while BT-based training improves the scoring capability of the multi-objective reward function, enabling a 7B model to outperform a 70B baseline. Extensive experimental results demonstrate that our framework significantly improves both the robustness and the scoring performance of reward models.
Offline reinforcement learning (offline RL) algorithms often require additional constraints or penalty terms to address distribution shift issues, such as adding implicit or explicit policy constraints during policy optimization to reduce the estimation bias of functions. This paper focuses on a limitation of the Advantage-Weighted Regression family (AWRs), i.e., the potential for learning over-conservative policies due to data corruption, specifically the poor explorations in suboptimal offline data. We study it from two perspectives: (1) how poor explorations impact the theoretically optimal policy based on KL divergence, and (2) how such poor explorations affect the approximation of the theoretically optimal policy. We prove that such over-conservatism is mainly caused by the sensitivity of the loss function for policy optimization to poor explorations, and the proportion of poor explorations in offline datasets. To address this concern, we propose Corruption-Averse Advantage-Weighted Regression (CAWR), which incorporates a set of robust loss functions during policy optimization and an advantage-based prioritized experience replay method to filter out poor explorations. Numerical experiments on the D4RL benchmark show that our method can learn superior policies from suboptimal offline data, significantly enhancing the performance of policy optimization.
This paper introduces an active learning framework for manifold Gaussian Process (GP) regression, combining manifold learning with strategic data selection to improve accuracy in high-dimensional spaces. Our method jointly optimizes a neural network for dimensionality reduction and a Gaussian process regressor in the latent space, supervised by an active learning criterion that minimizes global prediction error. Experiments on synthetic data demonstrate superior performance over randomly sequential learning. The framework efficiently handles complex, discontinuous functions while preserving computational tractability, offering practical value for scientific and engineering applications. Future work will focus on scalability and uncertainty-aware manifold learning.
Contrastive learning (CL) has become a cornerstone of self-supervised pretraining (SSP) in foundation models, however, extending CL to pixel-wise representation, crucial for medical vision, remains an open problem. Standard CL formulates SSP as a binary optimization problem (binary CL) where the excessive pursuit of feature dispersion leads to an over-dispersion problem, breaking pixel-wise feature correlation thus disrupting the intra-class distribution. Our vector CL reformulates CL as a vector regression problem, enabling dispersion quantification in pixel-wise pretraining via modeling feature distances in regressing displacement vectors. To implement this novel paradigm, we propose the COntrast in VEctor Regression (COVER) framework. COVER establishes an extendable vector-based self-learning, enforces a consistent optimization flow from vector regression to distance modeling, and leverages a vector pyramid architecture for granularity adaptation, thus preserving pixel-wise feature correlations in SSP. Extensive experiments across 8 tasks, spanning 2 dimensions and 4 modalities, show that COVER significantly improves pixel-wise SSP, advancing generalizable medical visual foundation models.
We introduce GRASP, a simple Bayesian framework for regression with grouped predictors, built on the normal beta prime (NBP) prior. The NBP prior is an adaptive generalization of the horseshoe prior with tunable hyperparameters that control tail behavior, enabling a flexible range of sparsity, from strong shrinkage to ridge-like regularization. Unlike prior work that introduced the group inverse-gamma gamma (GIGG) prior by decomposing the NBP prior into structured hierarchies, we show that directly controlling the tails is sufficient without requiring complex hierarchical constructions. Extending the non-tail adaptive grouped half-Cauchy hierarchy of Xu et al., GRASP assigns the NBP prior to both local and group shrinkage parameters allowing adaptive sparsity within and across groups. A key contribution of this work is a novel framework to explicitly quantify correlations among shrinkage parameters within a group, providing deeper insights into grouped shrinkage behavior. We also introduce an efficient Metropolis-Hastings sampler for hyperparameter estimation. Empirical results on simulated and real-world data demonstrate the robustness and versatility of GRASP across grouped regression problems with varying sparsity and signal-to-noise ratios.
This paper develops a Bayesian Generalised Pareto Regression (GPR) model to forecast extreme losses in Indian equity markets, with a focus on the Nifty 50 index. Extreme negative returns, though rare, can cause significant financial disruption, and accurate modelling of such events is essential for effective risk management. Traditional Generalised Pareto Distribution (GPD) models often ignore market conditions; in contrast, our framework links the scale parameter to covariates using a log-linear function, allowing tail risk to respond dynamically to market volatility. We examine four prior choices for Bayesian regularisation of regression coefficients: Cauchy, Lasso (Laplace), Ridge (Gaussian), and Zellner's g-prior. Simulation results suggest that the Cauchy prior delivers the best trade-off between predictive accuracy and model simplicity, achieving the lowest RMSE, AIC, and BIC values. Empirically, we apply the model to large negative returns (exceeding 5%) in the Nifty 50 index. Volatility measures from the Nifty 50, S&P 500, and gold are used as covariates to capture both domestic and global risk drivers. Our findings show that tail risk increases significantly with higher market volatility. In particular, both S&P 500 and gold volatilities contribute meaningfully to crash prediction, highlighting global spillover and flight-to-safety effects. The proposed GPR model offers a robust and interpretable approach for tail risk forecasting in emerging markets. It improves upon traditional EVT-based models by incorporating real-time financial indicators, making it useful for practitioners, policymakers, and financial regulators concerned with systemic risk and stress testing.
The key objective of this paper is to develop an empirical model for pricing SPX options that can be simulated over future paths of the SPX. To accomplish this, we formulate and rigorously evaluate several statistical models, including neural network, random forest, and linear regression. These models use the observed characteristics of the options as inputs -- their price, moneyness and time-to-maturity, as well as a small set of external inputs, such as the SPX and its past history, dividend yield, and the risk-free rate. Model evaluation is performed on historical options data, spanning 30 years of daily observations. Significant effort is given to understanding the data and ensuring explainability for the neural network. A neural network model with two hidden layers and four neurons per layer, trained with minimal hyperparameter tuning, performs well against the theoretical Black-Scholes-Merton model for European options, as well as two other empirical models based on the random forest and the linear regression. It delivers arbitrage-free option prices without requiring these conditions to be imposed.
Piecewise-constant regression trees remain popular for their interpretability, yet often lag behind black-box models like Random Forest in predictive accuracy. In this work, we introduce TRUST (Transparent, Robust, and Ultra-Sparse Trees), a novel regression tree model that combines the accuracy of Random Forests with the interpretability of shallow decision trees and sparse linear models. TRUST further enhances transparency by leveraging Large Language Models to generate tailored, user-friendly explanations. Extensive validation on synthetic and real-world benchmark datasets demonstrates that TRUST consistently outperforms other interpretable models -- including CART, Lasso, and Node Harvest -- in predictive accuracy, while matching the accuracy of Random Forest and offering substantial gains in both accuracy and interpretability over M5', a well-established model that is conceptually related.
In this paper, we develop a novel transfer learning methodology to tackle the challenge of data scarcity in functional linear models. The methodology incorporates samples from the target model (target domain) alongside those from auxiliary models (source domains), transferring knowledge of coefficient shape from the source domains to the target domain. This shape-based knowledge transfer offers two key advantages. First, it is robust to covariate scaling, ensuring effectiveness despite variations in data distributions across different source domains. Second, the notion of coefficient shape homogeneity represents a meaningful advance beyond traditional coefficient homogeneity, allowing the method to exploit a wider range of source domains and achieve significantly improved model estimation. We rigorously analyze the convergence rates of the proposed estimator and examine the minimax optimality. Our findings show that the degree of improvement depends not only on the similarity of coefficient shapes between the target and source domains, but also on coefficient magnitudes and the spectral decay rates of the functional covariates covariance operators. To address situations where only a subset of auxiliary models is informative for the target model, we further develop a data-driven procedure for identifying such informative sources. The effectiveness of the proposed methodology is demonstrated through comprehensive simulation studies and an application to occupation time analysis using physical activity data from the U.S. National Health and Nutrition Examination Survey.
Herbal compounds present complex toxicity profiles that are often influenced by both intrinsic chemical properties and pharmacokinetics (PK) governing absorption and clearance. In this study, we develop a quantum regression model to predict acute toxicity severity for herbal-derived compounds by integrating toxicity data from NICEATM with pharmacological features from TCMSP.
We propose a novel nonparametric regression method that models complex input-output relationships as the sum of convex and concave components. The method-Identifiable Convex-Concave Nonparametric Least Squares (ICCNLS)-decomposes the target function into additive shape-constrained components, each represented via sub-gradient-constrained affine functions. To address the affine ambiguity inherent in convex-concave decompositions, we introduce global statistical orthogonality constraints, ensuring that residuals are uncorrelated with both intercept and input variables. This enforces decomposition identifiability and improves interpretability. We further incorporate L1, L2 and elastic net regularisation on sub-gradients to enhance generalisation and promote structural sparsity. The proposed method is evaluated on synthetic and real-world datasets, including healthcare pricing data, and demonstrates improved predictive accuracy and model simplicity compared to conventional CNLS and difference-of-convex (DC) regression approaches. Our results show that statistical identifiability, when paired with convex-concave structure and sub-gradient regularisation, yields interpretable models suited for forecasting, benchmarking, and policy evaluation.
Theoretically understanding stochastic gradient descent (SGD) in overparameterized models has led to the development of several optimization algorithms that are widely used in practice today. Recent work by~\citet{zou2021benign} provides sharp rates for SGD optimization in linear regression using constant learning rate, both with and without tail iterate averaging, based on a bias-variance decomposition of the risk. In our work, we provide a simplified analysis recovering the same bias and variance bounds provided in~\citep{zou2021benign} based on simple linear algebra tools, bypassing the requirement to manipulate operators on positive semi-definite (PSD) matrices. We believe our work makes the analysis of SGD on linear regression very accessible and will be helpful in further analyzing mini-batching and learning rate scheduling, leading to improvements in the training of realistic models.
This study examines the long-term economic impact of the colonial Mita system in Peru, building on Melissa Dell's foundational work on the enduring effects of forced labor institutions. The Mita, imposed by the Spanish colonial authorities from 1573 to 1812, required indigenous communities within a designated boundary to supply labor to mines, primarily near Potosi. Dell's original regression discontinuity design (RDD) analysis, leveraging the Mita boundary to estimate the Mita's legacy on modern economic outcomes, indicates that regions subjected to the Mita exhibit lower household consumption levels and higher rates of child stunting. In this paper, I replicate Dell's results and extend this analysis. I apply Double Machine Learning (DML) methods--the Partially Linear Regression (PLR) model and the Interactive Regression Model (IRM)--to further investigate the Mita's effects. DML allows for the inclusion of high-dimensional covariates and enables more flexible, non-linear modeling of treatment effects, potentially capturing complex relationships that a polynomial-based approach may overlook. While the PLR model provides some additional flexibility, the IRM model allows for fully heterogeneous treatment effects, offering a nuanced perspective on the Mita's impact across regions and district characteristics. My findings suggest that the Mita's economic legacy is more substantial and spatially heterogeneous than originally estimated. The IRM results reveal that proximity to Potosi and other district-specific factors intensify the Mita's adverse impact, suggesting a deeper persistence of regional economic inequality. These findings underscore that machine learning addresses the realistic non-linearity present in complex, real-world systems. By modeling hypothetical counterfactuals more accurately, DML enhances my ability to estimate the true causal impact of historical interventions.