Machine learning and data processing techniques relying on covariance information are widespread as they identify meaningful patterns in unsupervised and unlabeled settings. As a prominent example, Principal Component Analysis (PCA) projects data points onto the eigenvectors of their covariance matrix, capturing the directions of maximum variance. This mapping, however, falls short in two directions: it fails to capture information in low-variance directions, relevant when, e.g., the data contains high-variance noise; and it provides unstable results in low-sample regimes, especially when covariance eigenvalues are close. CoVariance Neural Networks (VNNs), i.e., graph neural networks using the covariance matrix as a graph, show improved stability to estimation errors and learn more expressive functions in the covariance spectrum than PCA, but require training and operate in a labeled setup. To get the benefits of both worlds, we propose Covariance Scattering Transforms (CSTs), deep untrained networks that sequentially apply filters localized in the covariance spectrum to the input data and produce expressive hierarchical representations via nonlinearities. We define the filters as covariance wavelets that capture specific and detailed covariance spectral patterns. We improve CSTs' computational and memory efficiency via a pruning mechanism, and we prove that their error due to finite-sample covariance estimations is less sensitive to close covariance eigenvalues compared to PCA, improving their stability. Our experiments on age prediction from cortical thickness measurements on 4 datasets collecting patients with neurodegenerative diseases show that CSTs produce stable representations in low-data settings, as VNNs but without any training, and lead to comparable or better predictions w.r.t. more complex learning models.
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Ensuring the safety of AI-enabled systems, particularly in high-stakes domains such as autonomous driving and healthcare, has become increasingly critical. Traditional formal verification tools fall short when faced with systems that embed both opaque, black-box AI components and complex stochastic dynamics. To address these challenges, we introduce LUCID (Learning-enabled Uncertainty-aware Certification of stochastIc Dynamical systems), a verification engine for certifying safety of black-box stochastic dynamical systems from a finite dataset of random state transitions. As such, LUCID is the first known tool capable of establishing quantified safety guarantees for such systems. Thanks to its modular architecture and extensive documentation, LUCID is designed for easy extensibility. LUCID employs a data-driven methodology rooted in control barrier certificates, which are learned directly from system transition data, to ensure formal safety guarantees. We use conditional mean embeddings to embed data into a Reproducing Kernel Hilbert Space (RKHS), where an RKHS ambiguity set is constructed that can be inflated to robustify the result to out-of-distribution behavior. A key innovation within LUCID is its use of a finite Fourier kernel expansion to reformulate a semi-infinite non-convex optimization problem into a tractable linear program. The resulting spectral barrier allows us to leverage the fast Fourier transform to generate the relaxed problem efficiently, offering a scalable yet distributionally robust framework for verifying safety. LUCID thus offers a robust and efficient verification framework, able to handle the complexities of modern black-box systems while providing formal guarantees of safety. These unique capabilities are demonstrated on challenging benchmarks.
Sharpness-Aware Minimization (SAM) has been proven to be an effective optimization technique for improving generalization in overparameterized models. While prior works have explored the implicit regularization of SAM in simple two-core scale-invariant settings, its behavior in more general tensorized or scale-invariant models remains underexplored. In this work, we leverage scale-invariance to analyze the norm dynamics of SAM in general tensorized models. We introduce the notion of Norm Deviation as a global measure of core norm imbalance, and derive its evolution under SAM using gradient flow analysis. We show that SAM's implicit control of Norm Deviation is governed by the covariance between core norms and their gradient magnitudes. Motivated by these findings, we propose a simple yet effective method, Deviation-Aware Scaling (DAS), which explicitly mimics this regularization behavior by scaling core norms in a data-adaptive manner. Our experiments across tensor completion, noisy training, model compression, and parameter-efficient fine-tuning confirm that DAS achieves competitive or improved performance over SAM, while offering reduced computational overhead.
Personalized Federated Learning (PFL) customizes models for each client to mitigate challenges from non-IID data, wherein a dominant strategy is model decoupling that partitions models into shared and personalized parts based on architectural priors (e.g., backbone vs. head). However, we reveal a critical flaw in this strategy: it induces "intrinsic drift," a performance degradation often more severe than the well-known client drift, which limits final accuracy. We trace this drift to a steep cliff of high loss emerging from the naive stitching of shared and personalized parts. To address this, we shift from architectural partitioning to a parameter behavior-driven paradigm. We introduce PPFL, an approach that employs a novel soft-fusion strategy guided by parameter-wise behavioral perception. PPFL dynamically infers each parameter's functional role—whether it behaves more like a 'personalist' or a 'generalist' in the current context—by synthesizing its multifaceted behavior observed during local training. Extensive experiments on image, text, and multimodal classification benchmarks show that PPFL outperforms eight state-of-the-art baselines by up to 5.3%. Moreover, it can function as a plug-in module, boosting the accuracy of vanilla FedAvg with a 16.82% absolute gain.
Multi-objective multi-armed bandit (MO-MAB) problems traditionally aim to achieve Pareto optimality. However, real-world scenarios often involve users with varying preferences across objectives, resulting in a Pareto-optimal arm that may score high for one user but perform quite poorly for another. This highlights the need for customized learning, a factor often overlooked in prior research. To address this, we study a preference-aware MO-MAB framework in the presence of explicit user preference. It shifts the focus from achieving Pareto optimality to further optimizing within the Pareto front under preference-centric customization. To our knowledge, this is the first theoretical study of customized MO-MAB optimization with explicit user preferences. Motivated by practical applications, we explore two scenarios: unknown preference and hidden preference, each presenting unique challenges for algorithm design and analysis. At the core of our algorithms are preference estimation and preference-aware optimization mechanisms to adapt to user preferences effectively. We further develop novel analytical techniques to establish near-optimal regret of the proposed algorithms. Strong empirical performance confirm the effectiveness of our approach.
Exploration is critical for cooperative multi agent reinforcement learning (MARL) to improve sample efficiency. However, existing intrinsic motivation based exploration strategies in MARL overlook the causal relationships among agents, global states, and rewards, suffering from interference by irrelevant factors and resulting in sample inefficiency. To address this issue, we propose Causality aware Efficient Exploration (CEE), a novel framework that enhances sample efficiency by inferring causal relationships between agents, global states with respect to rewards, thereby enabling causality guided exploration. Specifically, CEE operates through two components. First, CEE identifies causal relationships between global states and rewards, filtering out causally irrelevant state features that do not have a high impact on rewards to keep decision critical state information. Second, CEE discovers causal relationships between agents' behaviors and rewards to quantify each agent's contribution to collective performance. To achieve this, we introduce a causal entropy objective that promotes exploration aligned with decision critical aspects of the underlying causal structure. We provide comprehensive validation through experiments on 21 challenging tasks spanning SMAC, SMAC v2, and Google Research Football (GRF) environments. Our results demonstrate that CEE achieves superior performance in terms of sample efficiency and asymptotic performance compared to existing MARL methods.
Estimating Individual Treatment Effects (ITE) from observational data is challenging due to confounding bias. Most studies tackle this bias by balancing distributions globally, but ignore individual heterogeneity and fail to capture the local structure that represents the natural clustering among individuals, which ultimately compromises ITE estimation. While instance-level alignment methods consider heterogeneity, they similarly overlook the local structure information. To address these issues, we propose an end-to-end Multi-Prototype alignment method for ITE estimation (PITE). PITE effectively captures local structure within groups and enforces cross-group alignment, thereby achieving robust ITE estimation. Specifically, we first define prototypes as cluster centroids based on similar individuals under the same treatment. To identify local similarity and the distribution consistency, we perform instance-to-prototype matching to assign individuals to the nearest prototype within groups, and design a multi-prototype alignment strategy to encourage the matched prototypes to be close across treatment arms in the latent space. PITE not only reduces distribution shift through fine-grained, prototype-level alignment, but also preserves the local structures of treated and control groups, which provides meaningful constraints for ITE estimation. Extensive evaluations on benchmark datasets demonstrate that PITE outperforms 13 state-of-the-art methods, achieving more accurate and robust ITE estimation.
ProCache: Constraint-Aware Feature Caching with Selective Computation for Diffusion Transformer Acceleration
PDF ↗Diffusion Transformers (DiTs) have achieved state-of-the-art performance in generative modeling, yet their high computational cost hinders real-time deployment. While feature caching offers a promising training-free acceleration solution by exploiting temporal redundancy, existing methods suffer from two key limitations: (1) uniform caching intervals fail to align with the non-uniform temporal dynamics of DiT, and (2) naive feature reuse with excessively large caching intervals can lead to severe error accumulation. In this work, we analyze the evolution of DiT features during denoising and reveal that both feature changes and error propagation are highly time- and depth-varying. Motivated by this, we propose ProCache, a training-free dynamic feature caching framework that addresses these issues via two core components: (i) a constraint-aware caching pattern search module that generates non-uniform activation schedules through offline constrained sampling, tailored to the model’s temporal characteristics; and (ii) a selective computation module that selectively compute within deep blocks and high-importance tokens for cached segments to mitigate error accumulation with minimal overhead. Extensive experiments on PixArt-alpha and DiT demonstrate that ProCache achieves up to 1.96 times and 2.90 times acceleration with negligible quality degradation, significantly outperforming prior caching-based methods.
Real-world graphs or networks are usually heterogeneous, involving multiple types of nodes and relationships. Heterogeneous graph neural networks (HGNNs) can effectively handle these diverse nodes and edges, capturing heterogeneous information within the graph, thus exhibiting outstanding performance. However, most methods of HGNNs usually involve complex structural designs, leading to problems such as high memory usage, long inference time, and extensive consumption of computing resources. These limitations pose certain challenges for the practical application of HGNNs, especially for resource-constrained devices. To mitigate this issue, we propose the Spiking Heterogeneous Graph Attention Networks (SpikingHAN), which incorporates the brain-inspired and energy-saving properties of Spiking Neural Networks (SNNs) into heterogeneous graph learning to reduce the computing cost without compromising the performance. Specifically, SpikingHAN aggregates metapath-based neighbor information using a single-layer graph convolution with shared parameters. It then employs a semantic-level attention mechanism to capture the importance of different meta-paths and performs semantic aggregation. Finally, it encodes the heterogeneous information into a spike sequence through SNNs, simulating bioinformatic processing to derive a binarized 1-bit representation of the heterogeneous graph. Comprehensive experimental results from three real-world heterogeneous graph datasets show that SpikingHAN delivers competitive node classification performance. It achieves this with fewer parameters, quicker inference, reduced memory usage, and lower energy consumption.
As synthetic data proliferates across the Internet, it is often reused to train successive generations of generative models. This creates a "self-consuming loop" that can lead to training instability or *model collapse*. Common strategies to address the issue---such as accumulating historical training data or injecting fresh real data---either increase computational cost or require expensive human annotation. In this paper, we empirically analyze the latent space dynamics of self-consuming diffusion models and observe that the low-dimensional structure of latent representations extracted from synthetic data degrade over generations. Based on this insight, we propose *Latent Space Filtering* (LSF), a novel approach that mitigates model collapse by filtering out less realistic synthetic data from mixed datasets. Theoretically, we present a framework that connects latent space degradation to empirical observations. Experimentally, we show that LSF consistently outperforms existing baselines across multiple real-world datasets, effectively mitigating model collapse without increasing training cost or relying on human annotation.
HeadHunt-VAD: Hunting Robust Anomaly-Sensitive Heads in MLLM for Tuning-Free Video Anomaly Detection
PDF ↗Video Anomaly Detection (VAD) aims to locate events that deviate from normal patterns in videos. Traditional approaches often rely on extensive labeled data and incur high computational costs. Recent tuning-free methods based on Multimodal Large Language Models (MLLMs) offer a promising alternative by leveraging their rich world knowledge. However, these methods typically rely on textual outputs, which introduces information loss, exhibits normalcy bias, and suffers from prompt sensitivity, making them insufficient for capturing subtle anomalous cues. To address these constraints, we propose HeadHunt-VAD, a novel tuning-free VAD paradigm that bypasses textual generation by directly hunting robust anomaly-sensitive internal attention heads within the frozen MLLM. Central to our method is a Robust Head Identification module that systematically evaluates all attention heads using a multi-criteria analysis of saliency and stability, identifying a sparse subset of heads that are consistently discriminative across diverse prompts. Features from these expert heads are then fed into a lightweight anomaly scorer and a temporal locator, enabling efficient and accurate anomaly detection with interpretable outputs. Extensive experiments show that HeadHunt-VAD achieves state-of-the-art performance among tuning-free methods on two major VAD benchmarks while maintaining high efficiency, validating head-level probing in MLLMs as a powerful and practical solution for real-world anomaly detection.
Feature attribution has gained prominence as a tool for explaining model decisions, yet evaluating explanation quality remains challenging due to the absence of ground-truth explanations. To circumvent this, explanation-guided input manipulation has emerged as an indirect evaluation strategy, measuring explanation effectiveness through the impact of input modifications on model outcomes during inference. Despite the widespread use, a major concern with inference-based schemes is the distribution shift caused by such manipulations, which undermines the reliability of their assessments. The retraining-based scheme ROAR overcomes this issue by adapting the model to the altered data distribution. However, its evaluation results often contradict the theoretical foundations of widely accepted explainers. This work investigates this misalignment between empirical observations and theoretical expectations. In particular, we identify the Sign issue as a key factor responsible for residual information that ultimately distorts retraining-based evaluation. Based on the analysis, we show that a straightforward reframing of the evaluation process can effectively resolve the identified issue. Building on the existing framework, we further propose novel variants that jointly structure a comprehensive perspective on explanation evaluation. These variants largely improve evaluation efficiency over the standard retraining protocol, thereby enhancing practical applicability for explainer selection and benchmarking. Following our proposed schemes, empirical results across various data scales provide deeper insights into the performance of carefully selected explainers, revealing open challenges and future directions in explainability research.
Out-of-distribution (OOD) detection plays a critical role in ensuring the robustness of machine learning models in open-world settings. While extensive efforts have been made in vision, language, and graph domains, the challenge of OOD detection in hypergraph-structured data remains unexplored. In this work, we formalize the problem of hypergraph out-of-distribution (HOOD) detection, which aims to identify nodes or hyperedges whose high-order relational contexts differ significantly from those seen during training. We propose HyperGOOD, a unified energy-based detection framework that integrates multi-scale spectral decomposition with structure-aware uncertainty propagation. By preserving both low- and high-frequency signals and diffusing uncertainty across the hypergraph, HyperGOOD effectively captures subtle and relationally entangled anomalies. Experimental results on nine hypergraph datasets demonstrate the effectiveness of our approach, establishing a new foundation for robust hypergraph learning under distributional shifts.
Best arm identification (BAI) aims to identify the highest- performance arm among a set of K arms by collecting stochastic samples from each arm. In real-world problems, the best arm needs to satisfy additional feasibility constraints. While there is limited prior work on BAI with feasibility constraints, they typically assume the performance and con- straints are observed simultaneously on each pull of an arm. However, this assumption does not reflect most practical use cases, e.g., in drug discovery, we wish to find the most potent drug whose toxicity and solubility are below certain safety thresholds. These safety experiments can be conducted separately from the potency measurement. Thus, this requires de- signing BAI algorithms that not only decide which arm to pull but also decide whether to test for the arm’s performance or feasibility. In this work, we study feasible BAI which allows a decision-maker to choose a tuple (i, ℓ), where i ∈ [K] de- notes an arm and ℓ denotes whether she wishes to test for its performance (ℓ = 0) or any of its N feasibility constraints (ℓ ∈ [N ]). We focus on the fixed confidence setting, which is to identify the feasible arm with the highest performance, with a probability of at least 1 − δ. We propose an efficient algorithm and upper-bound its sample complexity, showing our algorithm can naturally adapt to the problem’s difficulty and eliminate arms by worse performance or infeasibility, whichever is easier. We complement this upper bound with a lower bound showing that our algorithm is asymptotically (δ → 0) optimal. Finally, we empirically show that our algorithm outperforms other state-of-the-art BAI algorithms in both synthetic and real-world datasets.
We make three novel contributions to parameter learning and inference in probabilistic sentential decision diagrams (PSDDs). First, rather than traversing the entire PSDD during parameter learning for each dataset example, we pioneer the use of determinism to focus only on the activated partition. Second, we demonstrate how to prune deterministic computation in inference, thereby eliminating the need to propagate probability over every node in the network for each query. Third, we introduce a technique that parallelizes a single circuit evaluation, rather than parallelizing individual multiplications or layer-wise inference. For both learning and inference, experimental results on benchmark PSDDs from various application domains demonstrate state-of-the-art performance.
In this work, we study the problem of offline safe imitation learning (IL). In many real-world settings, online interactions can be risky, and accurately specifying the reward and the safety cost information at each timestep can be difficult. However, it is often feasible to collect trajectories reflecting undesirable or risky behavior, implicitly conveying the behavior the agent should avoid. We refer to these trajectories as non-preferred trajectories. Unlike standard IL, which aims to mimic demonstrations, our agent must also learn to avoid risky behavior using non-preferred trajectories. In this paper, we propose a novel approach, SafeMIL, to learn a parameterized cost that predicts if the state-action pair is risky via Multiple Instance Learning. The learned cost is then used to avoid non-preferred behaviors, resulting in a policy that prioritizes safety. We empirically demonstrate that our approach can learn a safer policy that satisfies cost constraints without degrading the reward performance, thereby outperforming several baselines.
Cancer survival analysis with multimodal data is crucial for precise treatments and patient benefits. However, the following challenges prohibit integrating histopathology and genomics: (i) multimodal data is not always complete, especially for the more costly genomics data; (ii) intricate interactions between different modalities are difficult to capture and understand. To response, we propose an end-to-end framework (CIMA) that coordinates Cyclic modality generation and Multi-grained multimodal Alignment. Specifically, CIMA designs a cyclic modality reconstruction module to reciprocally impute missing modalities and infer the interactions between them. Next, it introduces the multi-grained alignment module over the imputed data and interactions to mine fine-grained alignments between histopathology (slide patches) and genomics (biological pathways). CIMA then constructs the adaptive fusion module to leverage multimodal data and alignments for survival prediction. Extensive experiments on cancer benchmark datasets demonstrate that CIMA outperforms existing methods and exhibits good interpretability, providing valuable insights into intricate relationships between pathological phenotypes and biological pathways.Our code is released in the supplementary materials.
Designing mechanical mechanisms to trace specific paths is a classic yet notoriously difficult engineering problem, characterized by a vast and complex search space of discrete topologies and continuous parameters. We introduce MechaFormer, a Transformer-based model that tackles this challenge by treating mechanism design as a conditional sequence generation task. Our model learns to translate a target curve into a domain-specific language (DSL) string, simultaneously determining the mechanism's topology and geometric parameters in a single, unified process. MechaFormer significantly outperforms existing baselines, achieving state-of-the-art path-matching accuracy and generating a wide diversity of novel and valid designs. We demonstrate a suite of sampling strategies that can dramatically improve solution quality and offer designers valuable flexibility. Furthermore, we show that the high-quality outputs from MechaFormer serve as excellent starting points for traditional optimizers, creating a hybrid approach that finds superior solutions with remarkable efficiency.
Asymptotic and Finite Sample Analysis of Nonexpansive Stochastic Approximations with Markovian Noise
PDF ↗Stochastic approximation is a powerful class of algorithms with celebrated success. However, a large body of previous analysis focuses on stochastic approximations driven by contractive operators, which is not applicable in some important reinforcement learning settings like the average reward setting. This work instead investigates stochastic approximations with merely nonexpansive operators. In particular, we study nonexpansive stochastic approximations with Markovian noise, providing both asymptotic and finite sample analysis. Key to our analysis are novel bounds of noise terms resulting from the Poisson equation. As an application, we prove for the first time that classical tabular average reward temporal difference learning converges to a sample-path dependent fixed point.
Condensed datasets offer a compact representation of larger datasets, but training models directly on them or using them to enhance model performance through knowledge distillation (KD) can result in suboptimal outcomes due to limited information. To address this, we propose a method that expands condensed datasets using model inversion, a technique for generating synthetic data based on the impressions of a pre-trained model on its training data. This approach is particularly well-suited for KD scenarios, as the teacher model is already pre-trained and retains knowledge of the original training data. By creating synthetic data that complements the condensed samples, we enrich the training set and better approximate the underlying data distribution, leading to improvements in student model accuracy during knowledge distillation. Our method demonstrates significant gains in KD accuracy compared to using condensed datasets alone and outperforms standard model inversion-based KD methods by up to 11.4% across various datasets and model architectures. Importantly, it remains effective even when using as few as one condensed sample per class, and can also enhance performance in few-shot scenarios where only limited real data samples are available.