论文检索

Theory · Optimization

Liangxin Qian, Chang Liu, Xuanyu Cao, Jun Zhao, Kwok Yan Lam

Federated bilevel optimization is widely used for nested learning problems across distributed clients, such as federated hyperparameter tuning and meta-learning under privacy and communication constraints. Most existing formulations assume fixed client data distributions, which can be violated by performativity, where deployed decisions reshape client behavior and data collection, inducing client-specific, decision-dependent distribution shift. We study federated bilevel performative prediction, where both upper-level (UL) and lower-level (LL) objectives are evaluated under client-dependent, decision-dependent distributions. We formalize the federated bilevel performatively stable (FBPS) point under a decoupled-risk perspective and provide sufficient conditions for its existence and uniqueness. We then develop two federated methods to compute the FBPS solution: FBi-RRM, which converges linearly under a contraction condition, and FBi-SGD, a communication-efficient stochastic method based on federated hypergradient estimation with convergence guarantees under diminishing step sizes when sensitivities are sufficiently small. Experiments on strategic regression and meta strategic classification validate the predicted stability thresholds and demonstrate improved meta-generalization over non-performative baselines.

General Machine Learning · Scalable Algorithms

Khai Nguyen

Sliced optimal transport (SOT), or sliced Wasserstein (SW) distance, is widely recognized for its statistical and computational scalability. In this work, we further enhance computational scalability by proposing the first method for estimating SW from sample streams, called streaming sliced Wasserstein (Stream-SW). To define Stream-SW, we first introduce a streaming estimator of the one-dimensional Wasserstein distance (1DW). Since the 1DW has a closed-form expression, given by the absolute difference between the quantile functions of the compared distributions, we leverage quantile approximation techniques for sample streams to define a streaming 1DW estimator. By applying the streaming 1DW to all projections, we obtain Stream-SW. The key advantage of Stream-SW is its low memory complexity while providing theoretical guarantees on the approximation error. We demonstrate that Stream-SW achieves a more accurate approximation of SW than random subsampling, with lower memory consumption, when comparing Gaussian distributions and mixtures of Gaussians from streaming samples. Additionally, we conduct experiments on point cloud classification, point cloud gradient flows, and streaming change point detection to further highlight the favorable performance of the proposed Stream-SW.

General Machine Learning · Everything Else

Xinpeng Lv, Yunxin Mao, Renzhe Xu, Chunyuan Zheng, Jinxuan Yang, Yikai Chen, Yuanlong Chen, Yang Shi, Yuanxing Zhang, Haoxuan Li 等

Strategic classification studies the interaction between decision models and agents who strategically manipulate their features for favorable outcomes. Existing SC frameworks typically rely on the idealized assumption that agents are strictly rational. However, evidence from behavioral economics and psychology consistently shows that real-world decision-making is often shaped by cognitive biases, deviating from pure rationality. To formalize this limitation, we identify and define a new problem setting, termed the behaviorally realistic strategic classification problem, where agents’ strategic manipulations deviate from full rationality due to psychological biases. Motivated by the identified limitation, we propose the Prospect-Guided Strategic Framework (Pro-SF) to address the problem, a principled framework grounded in prospect theory to model and learn under behaviorally realistic strategic responses. Specifically, to capture behaviorally realistic strategic manipulations, our framework reformulates the Stackelberg-style interaction between agents and the decision-maker by incorporating three key mechanisms inspired by prospect theory, including the asymmetry between benefits and costs, different subjective reference points, and non-rational probability distortion. Experiments on synthetic and real-world datasets establish Pro-SF as a behaviorally grounded approach to strategic classification, bridging machine learning and behavioral economics for more reliable deployment in the real world.

General Machine Learning · Everything Else

Jiayi Dai, Randy Goebel

Because of the pervasive use of deep neural networks (DNNs), especially in high-stakes domains, the interpretability of DNNs has received increased attention. The general idea of rationale extraction (RE) is to provide an interpretable-by-design framework for DNNs via a select-predict architecture where two neural networks learn jointly to perform feature selection and prediction, respectively. Given only the remote supervision from the final task prediction, the process of learning to select subsets of features (or *rationales*) requires searching in the space of all possible feature combinations, which is computationally challenging and even harder when the base neural networks are not sufficiently capable. To improve the predictive performance of RE models that are based on less capable or smaller neural networks (i.e., the students), we propose **REKD** (**R**ationale **E**xtraction with **K**nowledge **D**istillation) where a student RE model learns from the rationales and predictions of a teacher (i.e., a *rationalist*) in addition to the student's own RE optimization. This structural adjustment to RE aligns well with how humans could learn effectively from interpretable and verifiable knowledge. Because of the neural-model agnostic nature of the method, any black-box neural network could be integrated as a backbone model. To demonstrate the viability of REKD, we conduct experiments with multiple variants of BERT and vision transformer (ViT) models. Our experiments across language and vision classification datasets (i.e., IMDB movie reviews, CIFAR 10 and CIFAR 100) show that REKD significantly improves the predictive performance of the student RE models.

Social Aspects · Accountability, Transparency, and Interpretability

Yazheng Liu, Xi Zhang, Sihong Xie, Hui Xiong

Temporal graphs are ubiquitous in real-world applications such as social networks and finance, where Temporal Graph Networks (TGNs) capture both structural and temporal dependencies, achieving in superior predictive accuracy. Understanding which historical events drive specific model predictions can enhance trustworthiness of TGNs. Existing explanation methods overlook the memory module, the core component that records and updates node histories, leaving the influence of past events unexplored. To address this challenge, we propose a method that attributes TGNs predictions through the topology attribution tree and memory backtracking tree. The topology attribution tree captures the influence of neighbors and their memory vectors, then the memory backtracking tree quantifies how historical events shape node memory vectors. We apply the LRP in TGNs, ensuring that the total contribution of events equals the model’s logits. Finally, top-k selection may lack faithfulness due to the nonliear relationship between logits and probabilities. We design optimization objectives to map logits to probabilities and identify the important events. Experiments on nine temporal graph datasets, spanning node property prediction, link prediction tasks and graph classification tasks, show that our method provides faithful explanations and outperforms state-of-the-art baselines.

Deep Learning · Theory

Andreas Maurer, Erfan Mirzaei, Massimiliano Pontil

This paper provides data-dependent bounds on the expected error of the Gibbs algorithm in the overparameterized interpolation regime, where low training errors are also obtained for impossible data, such as random labels in classification. The results show that generalization in the low-temperature regime is already signaled by small training errors in the more classical high temperature regime. The bounds are stable under approximation with Langevin Monte Carlo algorithms. The analysis motivates the design of an algorithm to compute bounds, which on the MNIST and CIFAR-10 datasets yield nontrivial, close predictions on the test error for true labeled data, while maintaining a correct upper bound on the test error for random labels.

General Machine Learning · Evaluation

Zi-Yu Mao, Ming Li

The learnware paradigm aims to establish a market of learnwares, each of which is a well-trained model combined with a specification that describes its functionality without leaking data privacy. The market enables users to efficiently reuse relevant models based on specifications on their own tasks instead of training models from scratch. Recent works have attempted to generate specifications using Reduced Kernel Mean Embedding (RKME), which maps input distributions into Reproducing Kernel Hilbert Space (RKHS) while ignoring the output space, causing models trained on similar input spaces to yield similar specifications, even when their functionalities differ. Many labeled-RKME improvements attempt to address this by indirectly modeling the input-output conditional distributions, but they remain limited to classification tasks and lack clear theoretical explanations. In this work, we propose Reduced Neural Conditional Mean Embedding (RNCME), a novel specification generation method that directly models input-output conditional distributions via Conditional Mean Embedding (CME). Our RNCME method has a clear theoretical understanding based on CME and is applicable to both regression and classification tasks. Empirical experiments demonstrate the effectiveness and efficiency of our RNCME method.

Sima Noorani, Shayan Kiyani, George Pappas, Hamed Hassani

AI predictive systems increasingly support high-stakes decision making, yet robust decisions under uncertainty often rely on human capabilities beyond AI alone. This motivates collaborative approaches that combine human judgment with AI predictions. We study this problem through the lens of uncertainty quantification and introduce **Human-AI Collaborative Uncertainty Quantification**, a framework in which an AI system refines a human expert’s proposed prediction set subject to two principles: **counterfactual harm**, requiring that the AI not degrade correct human judgments, and **complementarity**, requiring recovery of correct outcomes the human missed. At the population level, we show that the optimal collaborative prediction set has a simple two-threshold structure over a single score function, governing pruning and augmentation relative to the human proposal. Building on this characterization, we develop offline and online calibration algorithms with **distribution-free** finite-sample guarantees. The online algorithm adapts to arbitrary distribution shifts, including settings where human behavior evolves through interaction with the AI. Empirically, we show that collaborative prediction sets outperform human-only and AI-only baselines, achieving improved coverage--efficiency tradeoffs across image classification, regression, and text-based medical decision making.

Deep Learning · Other Representation Learning

Xuan Son Nguyen, Nistor Grozavu

Riemannian neural networks have proven effective in solving a variety of machine learning tasks. The key to their success lies in the development of principled Riemannian analogs of fundamental building blocks in deep neural networks (DNNs). Among those, Riemannian batch normalization (BN) layers have shown to enhance training stability and improve accuracy. In this paper, we propose BN layers for neural networks on complex domains. The proposed layers have close connections with existing Riemannian BN layers. We derive essential components for practical implementations of BN layers on some complex domains which are less studied in previous works, e.g., the Siegel disk domain. We conduct experiments on radar clutter classification, node classification, and action recognition demonstrating the efficacy of our method.

Deep Learning · Graph Neural Networks

Danny Wang, Ruihong Qiu, Zi Huang

Graph neural networks are widely used for node classification, but they remain vulnerable to out-of-distribution (OOD) shifts in node features and graph structure. Prior work established that methods trained with standard supervised learning (SL) objectives tend to capture spurious signals from either features and/or structure, leaving the model fragile under distributional changes. To address this, we propose \textsc{Tide}, a novel and effective \underline{T}ri-Component \underline{I}nformation \underline{De}composition framework that explicitly decomposes information into \textit{feature-specific, structure-specific and joint} components. \textsc{Tide} aims to preserve only the label-relevant part of the joint information while filtering out spurious feature- and structure-specific information, thereby enhancing the separation between in-distribution (ID) and OOD nodes. Beyond the framework, we provide theoretical and empirical analyses showing that an information bottleneck objective is preferable to standard SL for graph OOD detection, with higher ID confidence and a greater entropy gap between ID and OOD data. Extensive experiments across seven datasets confirm the efficacy of \textsc{Tide}, achieving up to a 34% improvement in FPR95 over strong baselines while maintaining competitive ID accuracy. Code will be released upon acceptance.

Deep Learning · Self-Supervised Learning

Kawtar Zaher, Ilyass Moummad, Olivier Buisson, Alexis Joly

Most self-supervised learning (SSL) methods learn continuous visual representations by aligning different views of the same input, offering limited control over how information is structured across representation dimensions. In this work, we frame visual self-supervised learning as a discrete communication process between a teacher and a student network, where semantic information is transmitted through a fixed-capacity binary channel. Rather than aligning continuous features, the student predicts multi-label binary messages produced by the teacher. Discrete agreement is enforced through an element-wise binary cross-entropy objective, while a coding-rate regularization term encourages effective utilization of the constrained channel, promoting structured representations. We further show that periodically reinitializing the projection head strengthens this effect by encouraging embeddings that remain predictive across multiple discrete encodings. Extensive experiments demonstrate consistent improvements over continuous agreement baselines on image classification, retrieval, and dense visual prediction tasks, as well as under domain shift through self-supervised adaptation. Beyond backbone representations, we analyze the learned binary codes and show that they form a compact and informative discrete language, capturing semantic factors reusable across classes.

Deep Learning · Robustness

Wenjing Lu, Zerui Tao, Yuning Qiu, Dongping Zhang, Yang Yang, Qibin Zhao

CLIP delivers strong zero-shot classification but remains highly vulnerable to adversarial attacks. Prior adversarial fine-tuning work largely focuses on matching the predicted logits between clean and adversarial examples, which overlooks uncertainty calibration and may degrade the zero-shot generalization. A common expectation in reliable uncertainty estimation is that predictive uncertainty should increase as inputs become more difficult or shift away from the training distribution. However, we frequently observe the opposite in the adversarial setting: perturbations not only degrade accuracy but also suppress uncertainty, leading to severe miscalibration and unreliable over-confidence. This overlooked phenomenon highlights a critical reliability gap beyond robustness. To bridge this gap, we propose a novel adversarial fine-tuning objective for CLIP considering both prediction accuracy and uncertainty alignments. By reparameterizing the output of CLIP as the concentration parameter of a Dirichlet distribution, we propose a unified representation that captures relative semantic structure and confidence magnitude. Our objective aligns these distributions holistically under perturbations, moving beyond single-logit anchoring and restoring calibrated uncertainty. Experiments on multiple zero-shot classification benchmarks demonstrate that our approach effectively restores calibrated uncertainty and achieves competitive adversarial robustness while maintaining clean accuracy.

General Machine Learning · Representation Learning

Yulin Zhang, Boxuan Hu, Huimin Li, Junlin Hu

Hyperbolic metric learning is highly effective in embedding hierarchical data structures. However, past work has predominantly focused on the conformal Poincaré model, leaving other geometries like the Klein model largely under-explored. In addition, the curved geodesics of the Poincaré model present a fundamental geometric misalignment with the linear projections dominating the feature transformation steps in the modern neural network backbones. In this paper, we investigate the Klein model, a projective model of hyperbolic geometry whose straight-line geodesics offer a structurally aligned alternative in linear encoders, for hyperbolic metric learning. By formalizing a framework based on Einstein gyrovector operations, we derive a numerically stable metric learning approach that mitigates the inherent optimization challenges of the Klein model. Extensive experiments on multiple image datasets for fine-grained image classification task show that the Klein model not only serves as a viable alternative to the Poincaré model but also achieves highly competitive performance by leveraging its unique geometric properties, without increasing parameter complexity. Our empirical findings establish the Klein model as an efficient geometric prior for hyperbolic metric learning.

Shuaibiao Han, Ruiyang Ni, Zhiguo Yang, Changlong Li, Perley Xu, Wenjie Ruan

Foundation models, such as Diffusion Models (DMs) and Large Language Models (LLMs), are now widely integrated into digital systems. This widespread use introduces a specific security risk: generative backdoors. Unlike traditional models where backdoors cause simple classification errors, generative backdoors hide within the model’s output distribution. This makes them difficult to detect using standard pattern-based methods.This paper argues that current defensive strategies are insufficient for generative AI. \textbf{We propose Distributional Integrity, a framework that focuses on maintaining the stability and accuracy of the model's data distribution.} We identify two primary threats: backdoors within the model supply chain and the contamination of synthetic data pipelines. To address these, we advocate for a shift toward cross-modal certification and parameter-level verification. These methods aim to secure the AI-generated content (AIGC) ecosystem against inherited vulnerabilities.

Optimization · Stochastic

Apostolos Avranas

Modern optimizers combine gradients from the current mini-batch with historical optimization state, such as momentum or adaptive moments. While effective for stability, this interaction can produce update directions that increase the loss of individual samples in the current batch. We formalize this effect as *harm* and cast the computation of an update as an optimization problem that explicitly minimizes the harmful impact of past optimization state on current data. To make this optimization problem tractable, we first reduce its dimensionality from the number of parameters to the batch size, and further show that restricting the optimization to the last layer provides an effective and efficient proxy. The resulting subproblem can be solved with a small number of GPU-friendly iterations and integrated seamlessly into SGD with momentum and AdamW. Experiments on image classification benchmarks show reduced per-sample interference and improved generalization with moderate overhead.

Giovanni Palla, Sudarshan Babu, Payam Dibaeinia, James Pearce, Donghui Li, Aly Khan, Theofanis Karaletsos, Jakub Tomczak

Computational modeling of single-cell gene expression is crucial for understanding cellular processes, but generating realistic expression profiles remains a major challenge. This difficulty arises from the count nature of gene expression data and complex latent dependencies among genes. Existing generative models often impose artificial gene orderings or rely on shallow neural network architectures. We introduce a scalable latent diffusion model for single-cell gene expression data, which we refer to as scLDM, that respects the fundamental exchangeability property of the data. Our VAE uses fixed-size latent variables leveraging a unified Multi-head Cross-Attention Block (MCAB) architecture, which serves dual roles: permutation-invariant pooling in the encoder and permutation-equivariant unpooling in the decoder. We enhance this framework by replacing the Gaussian prior with a latent diffusion model using Diffusion Transformers and linear interpolants, enabling high-quality generation with multi-conditional classifier-free guidance. We show its superior performance in a variety of experiments for both observational and perturbational single-cell data, as well as downstream tasks like cell-level classification.

Zitong Li, Jinzhuo Wu, Fukang Zhao, Xinyue Wang, Jun Chen-CUG, Zhuo Cheng, Dapeng Luo

Recent Open-vocabulary Object Detection (OVD) approaches adapt CLIP through region-level distillation to improve semantic alignment for novel categories. However, the distilled regional features are often used for both classification and localization, enhancing semantic consistency at the expense of spatial fidelity. To resolve this, we propose Object-level Semantic and Spatial Distillation (OSSD), a two-stage framework that explicitly decouples semantic and spatial feature learning. OSSD first distills object-level semantics from CLIP’s global [CLS] embeddings to enhance region discrimination, and then injects fine-grained spatial and structural priors via spatial distillation from a detector trained only on COCO base categories. Furthermore, we propose a Location Quality Estimation Head (LQEH) that predicts class-agnostic localization quality, complementing objectness confidence to improve the novel-object perception. Extensive experiments show that our method achieves 49.2 AP50 on the OV-COCO benchmark. exceeding the best previous result by 3.6\%, On the OV-LVIS benchmark, our method reaches 40.5 mAP on novel categories, outperforming previous state-of-the-art methods.

Applications · Time Series

Mengzhou Gao, Kaiwei Wang, Pengfei Jiao

Neural Flows efficiently model irregular multivariate time series by directly learning ODE solution trajectories with neural networks, bypassing step-by-step numerical solvers. Despite their efficiency, many existing approaches treat variables independently, leaving inter-variable interactions underexplored. Moreover, their one-step mapping makes interaction modeling inherently challenging, as it removes the iterative refinement of interactions during learning. To address this challenge, we propose one-step Graph-Structured Neural Flows (GSNF), which introduce two auxiliary-trajectory self-supervision strategies to strengthen interaction learning: (i) interaction-aware trajectory generation via re-initialization, which induces trajectory divergence to expose graph-induced interactions, with a theoretically derived lower bound on divergence; and (ii) reverse-time trajectory generation, which enforces forward–backward consistency to regularize graph learning, enabled by flow invertibility. Experiments on five real-world datasets show that GSNF achieves state-of-the-art classification performance with highly competitive training time and memory usage.

Deep Learning · Everything Else

Tianjun Yao, Zhaoyi Li, Zhiqiang Shen

Multi-agent systems (MAS) built on large language models (LLMs) have demonstrated remarkable performance across diverse tasks. Existing approaches optimize communication topology, role assignment, or LLM routing in isolation, while treating each agent as a monolithic unit—failing to exploit internal LLM mixtures that can enhance individual role capabilities. We propose **`HieraMAS`**, a hierarchical agent collaboration framework with intra-node LLM mixtures and inter-node communication topology. HieraAgent introduces *supernodes*, where each functional role comprises multiple heterogeneous LLMs in a propose-synthesis structure. The optimization of **`HieraMAS`** poses unique credit assignment challenges, as final task performance heavily depends on LLM capabilities, potentially causing erroneous reinforcement of suboptimal configurations. We address this via a two-stage algorithm: (1) multi-level reward attribution providing fine-grained feedback at both node and system levels; and (2) graph classification treating topology selection as a holistic task rather than per-edge optimization. Experiments on reasoning and coding benchmarks demonstrate that **`HieraMAS`** significantly outperforms existing methods while achieving better cost-performance trade-offs.

Deep Learning · Graph Neural Networks

Simon Forbat, Rainer Gemulla

Mixup is a widely used data augmentation technique that constructs new training examples by interpolating between existing ones. While simple and effective in domains like vision and language, applying mixup to graph data is non-trivial and there is no independent empirical evidence for its effectiveness. To fill this gap, we conducted an extensive evaluation study following a unified, established evaluation protocol for graph classification. In contrast to prior results, we found that none of the state-of-the-art mixup methods yielded statistically significant improvements over the no-mixup baseline. To obtain further insights, we analyzed the graphs generated from these mixup methods from an interpolation perspective. We found that (i) many mixup methods failed to interpolate well, (ii) high interpolation error led to performance degradation, and (iii) even good interpolation properties did not lead to performance improvements. Our findings question the efficacy of existing graph mixup methods and highlight the need for a more rigorous exploration and evaluation.