We study the problem of multi-class classification under system-level constraints expressible as linear functionals over randomized classifiers. We propose a post-processing approach that adjusts a given base classifier to satisfy general constraints without retraining. Our method formulates the problem as a linearly constrained stochastic program over randomized classifiers, and leverages entropic regularization and dual optimization techniques to construct a feasible solution. We provide finite-sample guarantees for the risk and constraint satisfaction for the final output of our algorithm under minimal assumptions. The framework accommodates a broad class of constraints, including fairness, abstention, and churn requirements.

Machine learning on graphs has recently achieved impressive progress in various domains, including molecular property prediction and chip design. However, benchmarking practices remain fragmented, often relying on narrow, task-specific datasets and inconsistent evaluation protocols, which hampers reproducibility and broader progress. To address this, we introduce GraphBench, a comprehensive benchmarking suite that spans diverse domains and prediction tasks, including node-level, edge-level, graph-level, and generative settings. GraphBench provides standardized evaluation protocols -- with consistent dataset splits and performance metrics that account for out-of-distribution generalization -- as well as a unified hyperparameter tuning framework. Additionally, we benchmark GraphBench using message-passing neural networks and graph transformer models, providing principled baselines and establishing a reference performance. See www.graphbench.io for further details.

Firms often develop targeting policies to personalize marketing actions and improve incremental profits. Effective targeting depends on accurately separating customers with positive versus negative treatment effects. We propose an approach to estimate the conditional average treatment effects (CATEs) of marketing actions that aligns their estimation with the firm's profit objective. The method recognizes that, for many customers, treatment effects are so extreme that additional accuracy is unlikely to change the recommended actions. However, accuracy matters near the decision boundary, as small errors can alter targeting decisions. By modifying the firm's objective function in the standard profit maximization problem, our method yields a near-optimal targeting policy while simultaneously estimating CATEs. This introduces a new perspective on CATE estimation, reframing it as a problem of profit optimization rather than prediction accuracy. We establish the theoretical properties of the proposed method and demonstrate its performance and trade-offs using synthetic data.

We propose a robust and scalable variational Bayes (VB) framework designed to effectively handle contamination and outliers in dataset. Our approach partitions the data into $m$ disjoint subsets and formulates a joint optimization problem based on robust aggregation principles. A key insight is that the full posterior distribution is equivalent to the minimizer of the mean Kullback-Leibler (KL) divergence from the $m$-powered local posterior distributions. To enhance robustness, we replace the mean KL divergence with a min-max median formulation. The min-max formulation not only ensures consistency between the KL minimizer and the Evidence Lower Bound (ELBO) maximizer but also facilitates the establishment of improved statistical rates for the mean of variational posterior. We observe a notable discrepancy in the $m$-powered marginal log likelihood function contingent on the presence of local latent variables. To address this, we treat these two scenarios separately to guarantee the consistency of the aggregated variational posterior. Specifically, when local latent variables are present, we introduce an aggregate-and-rescale strategy. Theoretically, we provide a non-asymptotic analysis of our proposed posterior, incorporating a refined analysis of Bernstein-von Mises (BvM) theorem to accommodate a diverging number of subsets $m$. Our findings indicate that the two-stage approach yields a smaller approximation error compared to directly aggregating the $m$-powered local posteriors. Furthermore, we establish a nearly optimal statistical rate for the mean of the proposed posterior, advancing existing theories related to min-max median estimators. The efficacy of our method is demonstrated through extensive simulation studies.

Distributionally robust optimization (DRO) has emerged as a powerful paradigm for reliable decision-making under uncertainty. This paper focuses on DRO with ambiguity sets defined via the Sinkhorn discrepancy: an entropy-regularized Wasserstein distance, referred to as Sinkhorn DRO. Existing work primarily addresses Sinkhorn DRO from a dual perspective, leveraging its formulation as a conditional stochastic optimization problem, for which many stochastic gradient methods are applicable. However, the theoretical analyses of such methods often rely on the boundedness of the loss function, and it is indirect to obtain the worst-case distribution associated with Sinkhorn DRO. In contrast, we study Sinkhorn DRO from the primal perspective, by reformulating it as a bilevel program with several infinite-dimensional lower-level subproblems over probability space. This formulation enables us to simultaneously obtain the optimal robust decision and the worst-case distribution, which is valuable in practical settings, such as generating stress-test scenarios or designing robust learning algorithms. We propose both double-loop and single-loop sampling-based algorithms with theoretical guarantees to solve this bilevel program. Finally, we demonstrate the effectiveness of our approach through a numerical study on adversarial classification.

Identifying the graphical structure underlying the observed multivariate data is essential in numerous applications. Current methodologies are predominantly confined to deducing a singular graph under the presumption that the observed data are uniform. However, many contexts involve heterogeneous datasets that feature multiple closely related graphs, typically referred to as multiview graphs. Previous research on multiview graph learning promotes edge-based similarity across layers using pairwise or consensus-based regularizers. However, multiview graphs frequently exhibit a shared node-based architecture across different views, such as common hub nodes. Such commonalities can enhance the precision of learning and provide interpretive insight. In this paper, we propose a co-hub node model, positing that different views share a common group of hub nodes. The associated optimization framework is developed by enforcing structured sparsity on the connections of these co-hub nodes. Moreover, we present a theoretical examination of layer identifiability and determine bounds on estimation error. The proposed methodology is validated using both synthetic graph data and fMRI time series data from multiple subjects to discern several closely related graphs.

In recent years, differentiable penalized likelihood methods have gained popularity, optimizing the causal structure by maximizing its likelihood with respect to the data. However, recent research has shown that errors in likelihood estimation, even on relatively large sample sizes, disallow the discovery of proper structures. We propose a new approach to amortized causal discovery that addresses the limitations of likelihood estimator accuracy. Our method leverages Prior-Fitted Networks (PFNs) to amortize data-dependent likelihood estimation, yielding more reliable scores for structure learning. Experiments on synthetic, simulated, and real-world datasets show significant gains in structure recovery compared to standard baselines. Furthermore, we demonstrate directly that PFNs provide more accurate likelihood estimates than conventional neural network-based approaches.

Data integration is essential across diverse domains, from historical records to biomedical research, facilitating joint statistical inference. A crucial initial step in this process involves merging multiple data sources based on matching individual records, often in the absence of unique identifiers. When the datasets are networks, this problem is typically addressed through graph matching methodologies. For such cases, auxiliary features or covariates associated with nodes or edges can be instrumental in achieving improved accuracy. However, most existing graph matching techniques do not incorporate this information, limiting their performance against non-identifiable and erroneous matches. To overcome these limitations, we propose two novel covariate-assisted seeded graph matching methods, where a partial alignment for a set of nodes, called seeds, is known. The first one solves a quadratic assignment problem (QAP) over the whole graph, while the second one only leverages the local neighborhood structure of seed nodes for computational scalability. Both methods are grounded in a conditional modeling framework, where elements of one graph's adjacency matrix are modeled using a generalized linear model (GLM), given the other graph and the available covariates. We establish theoretical guarantees for model estimation error and exact recovery of the solution of the QAP. The effectiveness of our methods is demonstrated through numerical experiments and in an application to matching the statistics academic genealogy and the collaboration networks. By leveraging additional covariates, we achieve improved alignment accuracy. Our work highlights the power of integrating covariate information in the classical graph matching setup, offering a practical and improved framework for combining network data with wide-ranging applications.

Datasets may contain observations with multiple labels. If the labels are not mutually exclusive, and if the labels vary greatly in frequency, obtaining a sample that includes sufficient observations with scarcer labels to make inferences about those labels, and which deviates from the population frequencies in a known manner, creates challenges. In this paper, we consider a multivariate Bernoulli distribution as our underlying distribution of a multi-label problem. We present a novel sampling algorithm that takes label dependencies into account. It uses observed label frequencies to estimate multivariate Bernoulli distribution parameters and calculate weights for each label combination. This approach ensures the weighted sampling acquires target distribution characteristics while accounting for label dependencies. We applied this approach to a sample of research articles from Web of Science labeled with 64 biomedical topic categories. We aimed to preserve category frequency order, reduce frequency differences between most and least common categories, and account for category dependencies. This approach produced a more balanced sub-sample, enhancing the representation of minority categories.

Physics-informed polynomial chaos expansions (PC$^2$) provide an efficient physically constrained surrogate modeling framework by embedding governing equations and other physical constraints into the standard data-driven polynomial chaos expansions (PCE) and solving via the Karush-Kuhn-Tucker (KKT) conditions. This approach improves the physical interpretability of surrogate models while achieving high computational efficiency and accuracy. However, the performance and efficiency of PC$^2$ can still be degraded with high-dimensional parameter spaces, limited data availability, or unrepresentative training data. To address this problem, this study explores two complementary enhancements to the PC$^2$ framework. First, a numerically efficient constrained optimization solver, straightforward updating of Lagrange multipliers (SULM), is adopted as an alternative to the conventional KKT solver. The SULM method significantly reduces computational cost when solving physically constrained problems with high-dimensionality and derivative boundary conditions that require a large number of virtual points. Second, a D-optimal sampling strategy is utilized to select informative virtual points to improve the stability and achieve the balance of accuracy and efficiency of the PC$^2$. The proposed methods are integrated into the PC$^2$ framework and evaluated through numerical examples of representative physical systems governed by ordinary or partial differential equations. The results demonstrate that the enhanced PC$^2$ has better comprehensive capability than standard PC$^2$, and is well-suited for high-dimensional uncertainty quantification tasks.