Statistical Learning
Model-Free Kernel Conformal Depth Measures Algorithm for Uncertainty Quantification in Regression Models in Separable Hilbert Spaces
Matabuena, Marcos, Ghosal, Rahul, Mozharovskyi, Pavlo, Padilla, Oscar Hernan Madrid, Onnela, Jukka-Pekka
Depth measures are powerful tools for defining level sets in emerging, non--standard, and complex random objects such as high-dimensional multivariate data, functional data, and random graphs. Despite their favorable theoretical properties, the integration of depth measures into regression modeling to provide prediction regions remains a largely underexplored area of research. To address this gap, we propose a novel, model-free uncertainty quantification algorithm based on conditional depth measures--specifically, conditional kernel mean embeddings and an integrated depth measure. These new algorithms can be used to define prediction and tolerance regions when predictors and responses are defined in separable Hilbert spaces. The use of kernel mean embeddings ensures faster convergence rates in prediction region estimation. To enhance the practical utility of the algorithms with finite samples, we also introduce a conformal prediction variant that provides marginal, non-asymptotic guarantees for the derived prediction regions. Additionally, we establish both conditional and unconditional consistency results, as well as fast convergence rates in certain homoscedastic settings. We evaluate the finite--sample performance of our model in extensive simulation studies involving various types of functional data and traditional Euclidean scenarios. Finally, we demonstrate the practical relevance of our approach through a digital health application related to physical activity, aiming to provide personalized recommendations
A Sample Efficient Conditional Independence Test in the Presence of Discretization
Sun, Boyang, Yao, Yu, Dong, Xinshuai, Liu, Zongfang, Liu, Tongliang, Qiu, Yumou, Zhang, Kun
In many real-world scenarios, interested variables are often represented as discretized values due to measurement limitations. Applying Conditional Independence (CI) tests directly to such discretized data, however, can lead to incorrect conclusions. To address this, recent advancements have sought to infer the correct CI relationship between the latent variables through binarizing observed data. However, this process inevitably results in a loss of information, which degrades the test's performance. Motivated by this, this paper introduces a sample-efficient CI test that does not rely on the binarization process. We find that the independence relationships of latent continuous variables can be established by addressing an over-identifying restriction problem with Generalized Method of Moments (GMM). Based on this insight, we derive an appropriate test statistic and establish its asymptotic distribution correctly reflecting CI by leveraging nodewise regression. Theoretical findings and Empirical results across various datasets demonstrate that the superiority and effectiveness of our proposed test. Our code implementation is provided in https://github.com/boyangaaaaa/DCT
Continuous Temporal Learning of Probability Distributions via Neural ODEs with Applications in Continuous Glucose Monitoring Data
Álvarez-López, Antonio, Matabuena, Marcos
Modeling the dynamics of probability distributions from time-dependent data samples is a fundamental problem in many fields, including digital health. The goal is to analyze how the distribution of a biomarker, such as glucose, changes over time and how these changes may reflect the progression of chronic diseases like diabetes. We introduce a probabilistic model based on a Gaussian mixture that captures the evolution of a continuous-time stochastic process. Our approach combines a non-parametric estimate of the distribution, obtained with Maximum Mean Discrepancy (MMD), and a Neural Ordinary Differential Equation (Neural ODE) that governs the temporal evolution of the mixture weights. The model is highly interpretable, detects subtle distribution shifts, and remains computationally efficient. Simulation studies show that our method matches or surpasses the estimation accuracy of state-of-the-art, less interpretable techniques such as normalizing flows and non-parametric kernel density estimators. We further demonstrate its utility using data from a digital clinical trial, revealing how interventions affect the time-dependent distribution of glucose levels. The proposed method enables rigorous comparisons between control and treatment groups from both mathematical and clinical perspectives, offering novel longitudinal characterizations that existing approaches cannot achieve.
Flexible and Efficient Drift Detection without Labels
Tan, Nelvin, Shih, Yu-Ching, Yang, Dong, Salunkhe, Amol
--Machine learning models are being increasingly used to automate decisions in almost every domain, and ensuring the performance of these models is crucial for ensuring high quality machine learning enabled services. Ensuring concept drift is detected early is thus of the highest importance. A lot of research on concept drift has focused on the supervised case that assumes the true labels of supervised tasks are available immediately after making predictions. Controlling for false positives while monitoring the performance of predictive models used to make inference from extremely large datasets periodically, where the true labels are not instantly available, becomes extremely challenging. We propose a flexible and efficient concept drift detection algorithm that uses classical statistical process control in a label-less setting to accurately detect concept drifts. We shown empirically that under computational constraints, our approach has better statistical power than previous known methods. Furthermore, we introduce a new drift detection framework to model the scenario of detecting drift (without labels) given prior detections, and show our how our drift detection algorithm can be incorporated effectively into this framework. We demonstrate promising performance via numerical simulations.
WWAggr: A Window Wasserstein-based Aggregation for Ensemble Change Point Detection
Stepikin, Alexander, Romanenkova, Evgenia, Zaytsev, Alexey
--Change Point Detection (CPD) aims to identify moments of abrupt distribution shifts in data streams. Real-world high-dimensional CPD remains challenging due to data pattern complexity and violation of common assumptions. Resorting to standalone deep neural networks, the current state-of-the-art detectors have yet to achieve perfect quality. Concurrently, ensembling provides more robust solutions, boosting the performance. In this paper, we investigate ensembles of deep change point detectors and realize that standard prediction aggregation techniques, e.g., averaging, are suboptimal and fail to account for problem peculiarities. Alternatively, we introduce WW Aggr -- a novel task-specific method of ensemble aggregation based on the Wasserstein distance. Our procedure is versatile, working effectively with various ensembles of deep CPD models. Moreover, unlike existing solutions, we practically lift a long-standing problem of the decision threshold selection for CPD. Change Point Detection (CPD) addresses the challenge of precise identification of the moments when some statistical properties of data distribution undergo alterations. Such a problem emerges in various real-world scenarios: manufacturing process monitoring [1, 2], server logs [3], financial data analysis [4, 5], or video surveillance [6].
Federated Learning: From Theory to Practice
This book offers a hands-on introduction to building and understanding federated learning (FL) systems. FL enables multiple devices -- such as smartphones, sensors, or local computers -- to collaboratively train machine learning (ML) models, while keeping their data private and local. It is a powerful solution when data cannot or should not be centralized due to privacy, regulatory, or technical reasons. The book is designed for students, engineers, and researchers who want to learn how to design scalable, privacy preserving FL systems. Our main focus is on personalization: enabling each device to train its own model while still benefiting from collaboration with relevant devices. This is achieved by leveraging similarities between (the learning tasks associated with) devices that are encoded by the weighted edges (or links) of a federated learning network (FL network). The key idea is to represent real-world FL systems as networks of devices, where nodes correspond to device and edges represent communication links and data similarities between them. The training of personalized models for these devices can be naturally framed as a distributed optimization problem. This optimization problem is referred to as generalized total variation minimization (GTVMin) and ensures that devices with similar learning tasks learn similar model parameters. Our approach is both mathematically principled and practically motivated. While we introduce some advanced ideas from optimization theory and graph-based learning, we aim to keep the book accessible. Readers are guided through the core ideas step by step, with intuitive explanations.
Local MDI+: Local Feature Importances for Tree-Based Models
Liang, Zhongyuan, Rewolinski, Zachary T., Agarwal, Abhineet, Tang, Tiffany M., Yu, Bin
Tree-based ensembles such as random forests remain the go-to for tabular data over deep learning models due to their prediction performance and computational efficiency. These advantages have led to their widespread deployment in high-stakes domains, where interpretability is essential for ensuring trustworthy predictions. This has motivated the development of popular local (i.e. sample-specific) feature importance (LFI) methods such as LIME and TreeSHAP. However, these approaches rely on approximations that ignore the model's internal structure and instead depend on potentially unstable perturbations. These issues are addressed in the global setting by MDI+, a feature importance method which exploits an equivalence between decision trees and linear models on a transformed node basis. However, the global MDI+ scores are not able to explain predictions when faced with heterogeneous individual characteristics. To address this gap, we propose Local MDI+ (LMDI+), a novel extension of the MDI+ framework to the sample specific setting. LMDI+ outperforms existing baselines LIME and TreeSHAP in identifying instance-specific signal features, averaging a 10% improvement in downstream task performance across twelve real-world benchmark datasets. It further demonstrates greater stability by consistently producing similar instance-level feature importance rankings across multiple random forest fits. Finally, LMDI+ enables local interpretability use cases, including the identification of closer counterfactuals and the discovery of homogeneous subgroups.
Accelerating Spectral Clustering under Fairness Constraints
Tonin, Francesco, Lambert, Alex, Suykens, Johan A. K., Cevher, Volkan
Fairness of decision-making algorithms is an increasingly important issue. In this paper, we focus on spectral clustering with group fairness constraints, where every demographic group is represented in each cluster proportionally as in the general population. We present a new efficient method for fair spectral clustering (Fair SC) by casting the Fair SC problem within the difference of convex functions (DC) framework. To this end, we introduce a novel variable augmentation strategy and employ an alternating direction method of multipliers type of algorithm adapted to DC problems. We show that each associated subproblem can be solved efficiently, resulting in higher computational efficiency compared to prior work, which required a computationally expensive eigendecomposition. Numerical experiments demonstrate the effectiveness of our approach on both synthetic and real-world benchmarks, showing significant speedups in computation time over prior art, especially as the problem size grows. This work thus represents a considerable step forward towards the adoption of fair clustering in real-world applications.
The Decoupled Risk Landscape in Performative Prediction
Sanguino, Javier, Kehrenberg, Thomas, Lozano, Jose A., Quadrianto, Novi
Performative Prediction addresses scenarios where deploying a model induces a distribution shift in the input data, such as individuals modifying their features and reapplying for a bank loan after rejection. Literature has had a theoretical perspective giving mathematical guarantees for convergence (either to the stable or optimal point). We believe that visualization of the loss landscape can complement this theoretical advances with practical insights. Therefore, (1) we introduce a simple decoupled risk visualization method inspired in the two-step process that performative prediction is. Our approach visualizes the risk landscape with respect to two parameter vectors: model parameters and data parameters. We use this method to propose new properties of the interest points, to examine how existing algorithms traverse the risk landscape and perform under more realistic conditions, including strategic classification with non-linear models. (2) Building on this decoupled risk visualization, we introduce a novel setting - extended Performative Prediction - which captures scenarios where the distribution reacts to a model different from the decision-making one, reflecting the reality that agents often lack full access to the deployed model.
Protriever: End-to-End Differentiable Protein Homology Search for Fitness Prediction
Weitzman, Ruben, Groth, Peter Mørch, Van Niekerk, Lood, Otani, Aoi, Gal, Yarin, Marks, Debora, Notin, Pascal
Retrieving homologous protein sequences is essential for a broad range of protein modeling tasks such as fitness prediction, protein design, structure modeling, and protein-protein interactions. Traditional workflows have relied on a two-step process: first retrieving homologs via Multiple Sequence Alignments (MSA), then training models on one or more of these alignments. However, MSA-based retrieval is computationally expensive, struggles with highly divergent sequences or complex insertions & deletions patterns, and operates independently of the downstream modeling objective. We introduce Protriever, an end-to-end differentiable framework that learns to retrieve relevant homologs while simultaneously training for the target task. When applied to protein fitness prediction, Protriever achieves state-of-the-art performance compared to sequence-based models that rely on MSA-based homolog retrieval, while being two orders of magnitude faster through efficient vector search. Protriever is both architecture- and task-agnostic, and can flexibly adapt to different retrieval strategies and protein databases at inference time -- offering a scalable alternative to alignment-centric approaches.