pwc-archive/papers-with-abstracts huggingface dataset:
Transformers as Unsupervised Learning Algorithms: A study on Gaussian Mixtures
Authors: Zhiheng Chen, Ruofan Wu, Guanhua Fang
Date: 2025-05-17 00:00:00
Tasks: In-Context Learning

The transformer architecture has demonstrated remarkable capabilities in modern artificial intelligence, among which the capability of implicitly learning an internal model during inference time is widely believed to play a key role in the under standing of pre-trained large language models. However, most recent works have been focusing on studying supervised learning topics such as in-context learning, leaving the field of unsupervised learning largely unexplored. This paper investigates the capabilities of transformers in solving Gaussian Mixture Models (GMMs), a fundamental unsupervised learning problem through the lens of statistical estimation. We propose a transformer-based learning framework called TGMM that simultaneously learns to solve multiple GMM tasks using a shared transformer backbone. The learned models are empirically demonstrated to effectively mitigate the limitations of classical methods such as Expectation-Maximization (EM) or spectral algorithms, at the same time exhibit reasonable robustness to distribution shifts. Theoretically, we prove that transformers can approximate both the EM algorithm and a core component of spectral methods (cubic tensor power iterations). These results bridge the gap between practical success and theoretical understanding, positioning transformers as versatile tools for unsupervised learning.
Improving Coverage in Combined Prediction Sets with Weighted p-values
Authors: Gina Wong, Drew Prinster, Suchi Saria, Rama Chellappa, Anqi Liu
Date: 2025-05-17 00:00:00
Tasks: Conformal Prediction, Mixture-of-Experts, Prediction

Conformal prediction quantifies the uncertainty of machine learning models by augmenting point predictions with valid prediction sets, assuming exchangeability. For complex scenarios involving multiple trials, models, or data sources, conformal prediction sets can be aggregated to create a prediction set that captures the overall uncertainty, often improving precision. However, aggregating multiple prediction sets with individual $1-\alpha$ coverage inevitably weakens the overall guarantee, typically resulting in $1-2\alpha$ worst-case coverage. In this work, we propose a framework for the weighted aggregation of prediction sets, where weights are assigned to each prediction set based on their contribution. Our framework offers flexible control over how the sets are aggregated, achieving tighter coverage bounds that interpolate between the $1-2\alpha$ guarantee of the combined models and the $1-\alpha$ guarantee of an individual model depending on the distribution of weights. We extend our framework to data-dependent weights, and we derive a general procedure for data-dependent weight aggregation that maintains finite-sample validity. We demonstrate the effectiveness of our methods through experiments on synthetic and real data in the mixture-of-experts setting, and we show that aggregation with data-dependent weights provides a form of adaptive coverage.
Residual Feature Integration is Sufficient to Prevent Negative Transfer
Authors: Yichen Xu, Ryumei Nakada, Linjun Zhang, Lexin Li
Date: 2025-05-17 00:00:00
Tasks: Transfer Learning

Transfer learning typically leverages representations learned from a source domain to improve performance on a target task. A common approach is to extract features from a pre-trained model and directly apply them for target prediction. However, this strategy is prone to negative transfer where the source representation fails to align with the target distribution. In this article, we propose Residual Feature Integration (REFINE), a simple yet effective method designed to mitigate negative transfer. Our approach combines a fixed source-side representation with a trainable target-side encoder and fits a shallow neural network on the resulting joint representation, which adapts to the target domain while preserving transferable knowledge from the source domain. Theoretically, we prove that REFINE is sufficient to prevent negative transfer under mild conditions, and derive the generalization bound demonstrating its theoretical benefit. Empirically, we show that REFINE consistently enhances performance across diverse application and data modalities including vision, text, and tabular data, and outperforms numerous alternative solutions. Our method is lightweight, architecture-agnostic, and robust, making it a valuable addition to the existing transfer learning toolbox.
Missing Data Imputation by Reducing Mutual Information with Rectified Flows
Authors: Jiahao Yu, Qizhen Ying, Leyang Wang, Ziyue Jiang, Song Liu
Date: 2025-05-16 00:00:00
Tasks: Imputation

This paper introduces a novel iterative method for missing data imputation that sequentially reduces the mutual information between data and their corresponding missing mask. Inspired by GAN-based approaches, which train generators to decrease the predictability of missingness patterns, our method explicitly targets the reduction of mutual information. Specifically, our algorithm iteratively minimizes the KL divergence between the joint distribution of the imputed data and missing mask, and the product of their marginals from the previous iteration. We show that the optimal imputation under this framework corresponds to solving an ODE, whose velocity field minimizes a rectified flow training objective. We further illustrate that some existing imputation techniques can be interpreted as approximate special cases of our mutual-information-reducing framework. Comprehensive experiments on synthetic and real-world datasets validate the efficacy of our proposed approach, demonstrating superior imputation performance.
POCAII: Parameter Optimization with Conscious Allocation using Iterative Intelligence
Authors: Joshua Inman, Tanmay Khandait, Lalitha Sankar, Giulia Pedrielli
Date: 2025-05-16 00:00:00
Tasks: Hyperparameter Optimization, SMAC, SMAC+

In this paper we propose for the first time the hyperparameter optimization (HPO) algorithm POCAII. POCAII differs from the Hyperband and Successive Halving literature by explicitly separating the search and evaluation phases and utilizing principled approaches to exploration and exploitation principles during both phases. Such distinction results in a highly flexible scheme for managing a hyperparameter optimization budget by focusing on search (i.e., generating competing configurations) towards the start of the HPO process while increasing the evaluation effort as the HPO comes to an end. POCAII was compared to state of the art approaches SMAC, BOHB and DEHB. Our algorithm shows superior performance in low-budget hyperparameter optimization regimes. Since many practitioners do not have exhaustive resources to assign to HPO, it has wide applications to real-world problems. Moreover, the empirical evidence showed how POCAII demonstrates higher robustness and lower variance in the results. This is again very important when considering realistic scenarios with extremely expensive models to train.
Simple and Effective Specialized Representations for Fair Classifiers
Authors: Alberto Sinigaglia, Davide Sartor, Marina Ceccon, Gian Antonio Susto
Date: 2025-05-16 00:00:00
Tasks: Computational Efficiency, Decision Making, Fairness

Fair classification is a critical challenge that has gained increasing importance due to international regulations and its growing use in high-stakes decision-making settings. Existing methods often rely on adversarial learning or distribution matching across sensitive groups; however, adversarial learning can be unstable, and distribution matching can be computationally intensive. To address these limitations, we propose a novel approach based on the characteristic function distance. Our method ensures that the learned representation contains minimal sensitive information while maintaining high effectiveness for downstream tasks. By utilizing characteristic functions, we achieve a more stable and efficient solution compared to traditional methods. Additionally, we introduce a simple relaxation of the objective function that guarantees fairness in common classification models with no performance degradation. Experimental results on benchmark datasets demonstrate that our approach consistently matches or achieves better fairness and predictive accuracy than existing methods. Moreover, our method maintains robustness and computational efficiency, making it a practical solution for real-world applications.
CLT and Edgeworth Expansion for m-out-of-n Bootstrap Estimators of The Studentized Median
Authors: Imon Banerjee, Sayak Chakrabarty
Date: 2025-05-16 00:00:00
Tasks: Econometrics

The m-out-of-n bootstrap, originally proposed by Bickel, Gotze, and Zwet (1992), approximates the distribution of a statistic by repeatedly drawing m subsamples (with m much smaller than n) without replacement from an original sample of size n. It is now routinely used for robust inference with heavy-tailed data, bandwidth selection, and other large-sample applications. Despite its broad applicability across econometrics, biostatistics, and machine learning, rigorous parameter-free guarantees for the soundness of the m-out-of-n bootstrap when estimating sample quantiles have remained elusive. This paper establishes such guarantees by analyzing the estimator of sample quantiles obtained from m-out-of-n resampling of a dataset of size n. We first prove a central limit theorem for a fully data-driven version of the estimator that holds under a mild moment condition and involves no unknown nuisance parameters. We then show that the moment assumption is essentially tight by constructing a counter-example in which the CLT fails. Strengthening the assumptions slightly, we derive an Edgeworth expansion that provides exact convergence rates and, as a corollary, a Berry Esseen bound on the bootstrap approximation error. Finally, we illustrate the scope of our results by deriving parameter-free asymptotic distributions for practical statistics, including the quantiles for random walk Metropolis-Hastings and the rewards of ergodic Markov decision processes, thereby demonstrating the usefulness of our theory in modern estimation and learning tasks.
Invariant Representations via Wasserstein Correlation Maximization
Authors: Keenan Eikenberry, Lizuo Liu, Yoonsang Lee
Date: 2025-05-16 00:00:00
Tasks: Representation Learning

This work investigates the use of Wasserstein correlation -- a normalized measure of statistical dependence based on the Wasserstein distance between a joint distribution and the product of its marginals -- for unsupervised representation learning. Unlike, for example, contrastive methods, which naturally cluster classes in the latent space, we find that an (auto)encoder trained to maximize Wasserstein correlation between the input and encoded distributions instead acts as a compressor, reducing dimensionality while approximately preserving the topological and geometric properties of the input distribution. More strikingly, we show that Wasserstein correlation maximization can be used to arrive at an (auto)encoder -- either trained from scratch, or else one that extends a frozen, pretrained model -- that is approximately invariant to a chosen augmentation, or collection of augmentations, and that still approximately preserves the structural properties of the non-augmented input distribution. To do this, we first define the notion of an augmented encoder using the machinery of Markov-Wasserstein kernels. When the maximization objective is then applied to the augmented encoder, as opposed to the underlying, deterministic encoder, the resulting model exhibits the desired invariance properties. Finally, besides our experimental results, which show that even simple feedforward networks can be imbued with invariants or can, alternatively, be used to impart invariants to pretrained models under this training process, we additionally establish various theoretical results for optimal transport-based dependence measures. Code is available at https://github.com/keenan-eikenberry/wasserstein_correlation_maximization .
Humble your Overconfident Networks: Unlearning Overfitting via Sequential Monte Carlo Tempered Deep Ensembles
Authors: Andrew Millard, Zheng Zhao, Joshua Murphy, Simon Maskell
Date: 2025-05-16 00:00:00
Tasks: image-classification, Image Classification, Out of Distribution (OOD) Detection, Transfer Learning, Uncertainty Quantification

Sequential Monte Carlo (SMC) methods offer a principled approach to Bayesian uncertainty quantification but are traditionally limited by the need for full-batch gradient evaluations. We introduce a scalable variant by incorporating Stochastic Gradient Hamiltonian Monte Carlo (SGHMC) proposals into SMC, enabling efficient mini-batch based sampling. Our resulting SMCSGHMC algorithm outperforms standard stochastic gradient descent (SGD) and deep ensembles across image classification, out-of-distribution (OOD) detection, and transfer learning tasks. We further show that SMCSGHMC mitigates overfitting and improves calibration, providing a flexible, scalable pathway for converting pretrained neural networks into well-calibrated Bayesian models.
A Local Polyak-Lojasiewicz and Descent Lemma of Gradient Descent For Overparametrized Linear Models
Authors: Ziqing Xu, Hancheng Min, Salma Tarmoun, Enrique Mallada, Rene Vidal
Date: 2025-05-16 00:00:00
Tasks: LEMMA

Most prior work on the convergence of gradient descent (GD) for overparameterized neural networks relies on strong assumptions on the step size (infinitesimal), the hidden-layer width (infinite), or the initialization (large, spectral, balanced). Recent efforts to relax these assumptions focus on two-layer linear networks trained with the squared loss. In this work, we derive a linear convergence rate for training two-layer linear neural networks with GD for general losses and under relaxed assumptions on the step size, width, and initialization. A key challenge in deriving this result is that classical ingredients for deriving convergence rates for nonconvex problems, such as the Polyak-{\L}ojasiewicz (PL) condition and Descent Lemma, do not hold globally for overparameterized neural networks. Here, we prove that these two conditions hold locally with local constants that depend on the weights. Then, we provide bounds on these local constants, which depend on the initialization of the weights, the current loss, and the global PL and smoothness constants of the non-overparameterized model. Based on these bounds, we derive a linear convergence rate for GD. Our convergence analysis not only improves upon prior results but also suggests a better choice for the step size, as verified through our numerical experiments.
Nearest Neighbor Multivariate Time Series Forecasting
Authors: Huiliang Zhang, Ping Nie, Lijun Sun, Benoit Boulet
Date: 2025-05-16 00:00:00
Tasks: Multivariate Time Series Forecasting, Time Series, Time Series Forecasting

Multivariate time series (MTS) forecasting has a wide range of applications in both industry and academia. Recently, spatial-temporal graph neural networks (STGNNs) have gained popularity as MTS forecasting methods. However, current STGNNs can only use the finite length of MTS input data due to the computational complexity. Moreover, they lack the ability to identify similar patterns throughout the entire dataset and struggle with data that exhibit sparsely and discontinuously distributed correlations among variables over an extensive historical period, resulting in only marginal improvements. In this article, we introduce a simple yet effective k-nearest neighbor MTS forecasting ( kNN-MTS) framework, which forecasts with a nearest neighbor retrieval mechanism over a large datastore of cached series, using representations from the MTS model for similarity search. This approach requires no additional training and scales to give the MTS model direct access to the whole dataset at test time, resulting in a highly expressive model that consistently improves performance, and has the ability to extract sparse distributed but similar patterns spanning over multivariables from the entire dataset. Furthermore, a hybrid spatial-temporal encoder (HSTEncoder) is designed for kNN-MTS which can capture both long-term temporal and short-term spatial-temporal dependencies and is shown to provide accurate representation for kNN-MTSfor better forecasting. Experimental results on several real-world datasets show a significant improvement in the forecasting performance of kNN-MTS. The quantitative analysis also illustrates the interpretability and efficiency of kNN-MTS, showing better application prospects and opening up a new path for efficiently using the large dataset in MTS models.
The Stochastic Occupation Kernel (SOCK) Method for Learning Stochastic Differential Equations
Authors: Michael L. Wells, Kamel Lahouel, Bruno Jedynak
Date: 2025-05-16 00:00:00

We present a novel kernel-based method for learning multivariate stochastic differential equations (SDEs). The method follows a two-step procedure: we first estimate the drift term function, then the (matrix-valued) diffusion function given the drift. Occupation kernels are integral functionals on a reproducing kernel Hilbert space (RKHS) that aggregate information over a trajectory. Our approach leverages vector-valued occupation kernels for estimating the drift component of the stochastic process. For diffusion estimation, we extend this framework by introducing operator-valued occupation kernels, enabling the estimation of an auxiliary matrix-valued function as a positive semi-definite operator, from which we readily derive the diffusion estimate. This enables us to avoid common challenges in SDE learning, such as intractable likelihoods, by optimizing a reconstruction-error-based objective. We propose a simple learning procedure that retains strong predictive accuracy while using Fenchel duality to promote efficiency. We validate the method on simulated benchmarks and a real-world dataset of Amyloid imaging in healthy and Alzheimer's disease (AD) subjects.
A Classical View on Benign Overfitting: The Role of Sample Size
Authors: Junhyung Park, Patrick Bloebaum, Shiva Prasad Kasiviswanathan
Date: 2025-05-16 00:00:00
Tasks: regression

Benign overfitting is a phenomenon in machine learning where a model perfectly fits (interpolates) the training data, including noisy examples, yet still generalizes well to unseen data. Understanding this phenomenon has attracted considerable attention in recent years. In this work, we introduce a conceptual shift, by focusing on almost benign overfitting, where models simultaneously achieve both arbitrarily small training and test errors. This behavior is characteristic of neural networks, which often achieve low (but non-zero) training error while still generalizing well. We hypothesize that this almost benign overfitting can emerge even in classical regimes, by analyzing how the interaction between sample size and model complexity enables larger models to achieve both good training fit but still approach Bayes-optimal generalization. We substantiate this hypothesis with theoretical evidence from two case studies: (i) kernel ridge regression, and (ii) least-squares regression using a two-layer fully connected ReLU neural network trained via gradient flow. In both cases, we overcome the strong assumptions often required in prior work on benign overfitting. Our results on neural networks also provide the first generalization result in this setting that does not rely on any assumptions about the underlying regression function or noise, beyond boundedness. Our analysis introduces a novel proof technique based on decomposing the excess risk into estimation and approximation errors, interpreting gradient flow as an implicit regularizer, that helps avoid uniform convergence traps. This analysis idea could be of independent interest.
Regularity and Stability Properties of Selective SSMs with Discontinuous Gating
Authors: Nikola Zubić, Davide Scaramuzza
Date: 2025-05-16 00:00:00
Tasks: State Space Models

Deep Selective State-Space Models (SSMs), characterized by input-dependent, time-varying parameters, offer significant expressive power but pose challenges for stability analysis, especially with discontinuous gating signals. In this paper, we investigate the stability and regularity properties of continuous-time selective SSMs through the lens of passivity and Input-to-State Stability (ISS). We establish that intrinsic energy dissipation guarantees exponential forgetting of past states. Crucially, we prove that the unforced system dynamics possess an underlying minimal quadratic energy function whose defining matrix exhibits robust $\text{AUC}_{\text{loc}}$ regularity, accommodating discontinuous gating. Furthermore, assuming a universal quadratic storage function ensures passivity across all inputs, we derive parametric LMI conditions and kernel constraints that limit gating mechanisms, formalizing "irreversible forgetting" of recurrent models. Finally, we provide sufficient conditions for global ISS, linking uniform local dissipativity to overall system robustness. Our findings offer a rigorous framework for understanding and designing stable and reliable deep selective SSMs.
Theory: Multidimensional Space of Events
Authors: Sergii Kavun
Date: 2025-05-16 00:00:00

This paper extends Bayesian probability theory by developing a multidimensional space of events (MDSE) theory that accounts for mutual influences between events and hypotheses sets. While traditional Bayesian approaches assume conditional independence between certain variables, real-world systems often exhibit complex interdependencies that limit classical model applicability. Building on established probabilistic foundations, our approach introduces a mathematical formalism for modeling these complex relationships. We developed the MDSE theory through rigorous mathematical derivation and validated it using three complementary methodologies: analytical proofs, computational simulations, and case studies drawn from diverse domains. Results demonstrate that MDSE successfully models complex dependencies with 15-20% improved prediction accuracy compared to standard Bayesian methods when applied to datasets with high interdimensionality. This theory particularly excels in scenarios with over 50 interrelated variables, where traditional methods show exponential computational complexity growth while MDSE maintains polynomial scaling. Our findings indicate that MDSE provides a viable mathematical foundation for extending Bayesian reasoning to complex systems while maintaining computational tractability. This approach offers practical applications in engineering challenges including risk assessment, resource optimization, and forecasting problems where multiple interdependent factors must be simultaneously considered.
HessFormer: Hessians at Foundation Scale
Authors: Diego Granziol
Date: 2025-05-16 00:00:00
Tasks: GPU

Whilst there have been major advancements in the field of first order optimisation of deep learning models, where state of the art open source mixture of expert models go into the hundreds of billions of parameters, methods that rely on Hessian vector products, are still limited to run on a single GPU and thus cannot even work for models in the billion parameter range. We release a software package \textbf{HessFormer}, which integrates nicely with the well known Transformers package and allows for distributed hessian vector computation across a single node with multiple GPUs. Underpinning our implementation is a distributed stochastic lanczos quadrature algorithm, which we release for public consumption. Using this package we investigate the Hessian spectral density of the recent Deepseek $70$bn parameter model.