Domain generalization (DG) seeks to develop models that generalize well to unseen target domains, addressing the prevalent issue of distribution shifts in real-world applications. One line of research in DG focuses on aligning domain-level gradients and Hessians to enhance generalization. However, existing methods are computationally inefficient and the underlying principles of these approaches are not well understood. In this paper, we develop the theory of moment alignment for DG. Grounded in \textit{transfer measure}, a principled framework for quantifying generalizability between two domains, we first extend the definition of transfer measure to domain generalization that includes multiple source domains and establish a target error bound. Then, we prove that aligning derivatives across domains improves transfer measure both when the feature extractor induces an invariant optimal predictor across domains and when it does not. Notably, moment alignment provides a unifying understanding of Invariant Risk Minimization, gradient matching, and Hessian matching, three previously disconnected approaches to DG. We further connect feature moments and derivatives of the classifier head, and establish the duality between feature learning and classifier fitting. Building upon our theory, we introduce \textbf{C}losed-Form \textbf{M}oment \textbf{A}lignment (CMA), a novel DG algorithm that aligns domain-level gradients and Hessians in closed-form. Our method overcomes the computational inefficiencies of existing gradient and Hessian-based techniques by eliminating the need for repeated backpropagation or sampling-based Hessian estimation. We validate the efficacy of our approach through two sets of experiments: linear probing and full fine-tuning. CMA demonstrates superior performance in both settings compared to Empirical Risk Minimization and state-of-the-art algorithms.

Learning Gaussian Mixture Models (GMMs) is a fundamental problem in machine learning, with the Expectation-Maximization (EM) algorithm and its popular variant gradient EM being arguably the most widely used algorithms in practice. In the exact-parameterized setting, where both the ground truth GMM and the learning model have the same number of components $m$, a vast line of work has aimed to establish rigorous recovery guarantees for EM. However, global convergence has only been proven for the case of $m=2$, and EM is known to fail to recover the ground truth when $m\geq 3$. In this paper, we consider the $\textit{over-parameterized}$ setting, where the learning model uses $n>m$ components to fit an $m$-component ground truth GMM. In contrast to the exact-parameterized case, we provide a rigorous global convergence guarantee for gradient EM. Specifically, for any well separated GMMs in general position, we prove that with only mild over-parameterization $n = Ω(m\log m)$, randomly initialized gradient EM converges globally to the ground truth at a polynomial rate with polynomial samples. Our analysis proceeds in two stages and introduces a suite of novel tools for Gaussian Mixture analysis. We use Hermite polynomials to study the dynamics of gradient EM and employ tensor decomposition to characterize the geometric landscape of the likelihood loss. This is the first global convergence and recovery result for EM or Gradient EM beyond the special case of $m=2$.

Conformal prediction (CP) is a promising uncertainty quantification framework which works as a wrapper around a black-box classifier to construct prediction sets (i.e., subset of candidate classes) with provable guarantees. However, standard calibration methods for CP tend to produce large prediction sets which makes them less useful in practice. This paper considers the problem of integrating conformal principles into the training process of deep classifiers to directly minimize the size of prediction sets. We formulate conformal training as a bilevel optimization problem and propose the {\em Direct Prediction Set Minimization (DPSM)} algorithm to solve it. The key insight behind DPSM is to minimize a measure of the prediction set size (upper level) that is conditioned on the learned quantile of conformity scores (lower level). We analyze that DPSM has a learning bound of $O(1/\sqrt{n})$ (with $n$ training samples), while prior conformal training methods based on stochastic approximation for the quantile has a bound of $Ω(1/s)$ (with batch size $s$ and typically $s \ll \sqrt{n}$). Experiments on various benchmark datasets and deep models show that DPSM significantly outperforms the best prior conformal training baseline with $20.46\%\downarrow$ in the prediction set size and validates our theory.

Off-policy learning and evaluation leverage logged bandit feedback datasets, which contain context, action, propensity score, and feedback for each data point. These scenarios face significant challenges due to high variance and poor performance with low-quality propensity scores and heavy-tailed reward distributions. We address these issues by introducing a novel estimator based on the log-sum-exponential (LSE) operator, which outperforms traditional inverse propensity score estimators. Our LSE estimator demonstrates variance reduction and robustness under heavy-tailed conditions. For off-policy evaluation, we derive upper bounds on the estimator's bias and variance. In the off-policy learning scenario, we establish bounds on the regret -- the performance gap between our LSE estimator and the optimal policy -- assuming bounded $(1+ε)$-th moment of weighted reward. Notably, we achieve a convergence rate of $O(n^{-ε/(1+ ε)})$ for the regret bounds, where $ε\in [0,1]$ and $n$ is the size of logged bandit feedback dataset. Theoretical analysis is complemented by comprehensive empirical evaluations in both off-policy learning and evaluation scenarios, confirming the practical advantages of our approach. The code for our estimator is available at the following link: https://github.com/armin-behnamnia/lse-offpolicy-learning.

Building on existing work with Hyperblocks, which classify data using minimum and maximum bounds for each attribute, we focus on enhancing interpretability, decreasing training time, and reducing model complexity without sacrificing accuracy. This system allows subject matter experts (SMEs) to directly inspect and understand the model's decision logic without requiring extensive machine learning expertise. To reduce Hyperblock complexity while retaining performance, we introduce a suite of algorithms for Hyperblock simplification. These include removing redundant attributes, removing redundant blocks through overlap analysis, and creating disjunctive units. These methods eliminate unnecessary parameters, dramatically reducing model size without harming classification power. We increase robustness by introducing an interpretable fallback mechanism using k-Nearest Neighbor (k-NN) classifiers for points not covered by any block, ensuring complete data coverage while preserving model transparency. Our results demonstrate that interpretable models can scale to high-dimensional, large-volume datasets while maintaining competitive accuracy. On benchmark datasets such as WBC (9-D), we achieve strong predictive performance with significantly reduced complexity. On MNIST (784-D), our method continues to improve through tuning and simplification, showing promise as a transparent alternative to black-box models in domains where trust, clarity, and control are crucial.

The development lifecycle of generative AI systems requires continual evaluation, data acquisition, and annotation, which is costly in both resources and time. In practice, rapid iteration often makes it necessary to rely on synthetic annotation data because of the low cost, despite the potential for substantial bias. In this paper, we develop novel, cost-aware methods for actively balancing the use of a cheap, but often inaccurate, weak rater -- such as a model-based autorater that is designed to automatically assess the quality of generated content -- with a more expensive, but also more accurate, strong rater alternative such as a human. More specifically, the goal of our approach is to produce a low variance, unbiased estimate of the mean of the target "strong" rating, subject to some total annotation budget. Building on recent work in active and prediction-powered statistical inference, we derive a family of cost-optimal policies for allocating a given annotation budget between weak and strong raters so as to maximize statistical efficiency. Using synthetic and real-world data, we empirically characterize the conditions under which these policies yield improvements over prior methods. We find that, especially in tasks where there is high variability in the difficulty of examples, our policies can achieve the same estimation precision at a far lower total annotation budget than standard evaluation methods.

Quantum machine learning is a promising direction for building more efficient and expressive models, particularly in domains where understanding complex, structured data is critical. We present the Quantum Graph Transformer (QGT), a hybrid graph-based architecture that integrates a quantum self-attention mechanism into the message-passing framework for structured language modeling. The attention mechanism is implemented using parameterized quantum circuits (PQCs), which enable the model to capture rich contextual relationships while significantly reducing the number of trainable parameters compared to classical attention mechanisms. We evaluate QGT on five sentiment classification benchmarks. Experimental results show that QGT consistently achieves higher or comparable accuracy than existing quantum natural language processing (QNLP) models, including both attention-based and non-attention-based approaches. When compared with an equivalent classical graph transformer, QGT yields an average accuracy improvement of 5.42% on real-world datasets and 4.76% on synthetic datasets. Additionally, QGT demonstrates improved sample efficiency, requiring nearly 50% fewer labeled samples to reach comparable performance on the Yelp dataset. These results highlight the potential of graph-based QNLP techniques for advancing efficient and scalable language understanding.

Federated learning (FL) is a widely used framework for machine learning in distributed data environments where clients hold data that cannot be easily centralised, such as for data protection reasons. FL, however, is known to be vulnerable to non-IID data. Clustered FL addresses this issue by finding more homogeneous clusters of clients. We propose a novel one-shot clustering method, EMD-CFL, using the Earth Mover's distance (EMD) between data distributions in embedding space. We theoretically motivate the use of EMDs using results from the domain adaptation literature and demonstrate empirically superior clustering performance in extensive comparisons against 16 baselines and on a range of challenging datasets.

Large language model (LLM) evaluation is increasingly costly, prompting interest in methods that speed up evaluation by shrinking benchmark datasets. Benchmark prediction (also called efficient LLM evaluation) aims to select a small subset of evaluation points and predict overall benchmark performance from that subset. In this paper, we systematically assess the strengths and limitations of 11 benchmark prediction methods across 19 diverse benchmarks. First, we identify a highly competitive baseline: Take a random sample and fit a regression model on the sample to predict missing entries. Outperforming most existing methods, this baseline challenges the assumption that careful subset selection is necessary for benchmark prediction. Second, we discover that all existing methods crucially depend on model similarity. They work best when interpolating scores among similar models. The effectiveness of benchmark prediction sharply declines when new models have higher accuracy than previously seen models. In this setting of extrapolation, none of the previous methods consistently beat a simple average over random samples. To improve over the sample average, we introduce a new method inspired by augmented inverse propensity weighting. This method consistently outperforms the random sample average even for extrapolation. However, its performance still relies on model similarity and the gains are modest in general. This shows that benchmark prediction fails just when it is most needed: at the evaluation frontier, where the goal is to evaluate new models of unknown capabilities.

Air pollution has emerged as a major public health challenge in megacities. Numerical simulations and single-site machine learning approaches have been widely applied in air quality forecasting tasks. However, these methods face multiple limitations, including high computational costs, low operational efficiency, and limited integration with observational data. With the rapid advancement of artificial intelligence, there is an urgent need to develop a low-cost, efficient air quality forecasting model for smart urban management. An air quality forecasting model, named FuXi-Air, has been constructed in this study based on multimodal data fusion to support high-precision air quality forecasting and operated in typical megacities. The model integrates meteorological forecasts, emission inventories, and pollutant monitoring data under the guidance of air pollution mechanism. By combining an autoregressive prediction framework with a frame interpolation strategy, the model successfully completes 72-hour forecasts for six major air pollutants at an hourly resolution across multiple monitoring sites within 25-30 seconds. In terms of both computational efficiency and forecasting accuracy, it outperforms the mainstream numerical air quality models in operational forecasting work. Ablation experiments concerning key influencing factors show that although meteorological data contribute more to model accuracy than emission inventories do, the integration of multimodal data significantly improves forecasting precision and ensures that reliable predictions are obtained under differing pollution mechanisms across megacities. This study provides both a technical reference and a practical example for applying multimodal data-driven models to air quality forecasting and offers new insights into building hybrid forecasting systems to support air pollution risk warning in smart city management.