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Deep Learning · Graph Neural Networks

Baoheng Zhu, Deyu Bo, Delvin Zhang, Xiao Wang

Graph generation is a fundamental task with broad applications, such as drug discovery. Recently, discrete flow matching-based graph generation, \aka, graph flow model (GFM), has emerged due to its superior performance and flexible sampling. However, effectively aligning GFMs with complex human preferences or task-specific objectives remains a significant challenge. In this paper, we propose Graph-GRPO, an online reinforcement learning (RL) framework for training GFMs under verifiable rewards. Our method makes two key contributions: (1) We derive an analytical expression for the transition probability of GFMs, replacing the Monte Carlo sampling and enabling fully differentiable rollouts for RL training; (2) We propose a refinement strategy that randomly perturbs specific nodes and edges in a graph, and regenerates them, allowing for localized exploration and self-improvement of generation quality. Extensive experiments on both synthetic and real datasets demonstrate the effectiveness of Graph-GRPO. With only 50 denoising steps, our method achieves 95.0\% and 97.5\% Valid-Unique-Novelty scores on the planar and tree datasets, respectively. Moreover, Graph-GRPO achieves state-of-the-art performance on the molecular optimization tasks, outperforming graph-based and fragment-based RL methods as well as classic genetic algorithms.

General Machine Learning · Representation Learning

Alvaro Lopez Pellicer, Eoin M Kenny, Simran Lamba, Shubham Sharma, Plamen Angelov, Saumitra Mishra

Most multimodal learning assumes redundant views (such as image–caption pairs), yet many applications require combining complementary modalities that provide distinct evidence (such as an X-ray and medical history). We term this setting *Complementary Multimodal Classification* (CMC). In CMC, existing explainable-by-design methods often force an accuracy–interpretability trade-off because single shared similarity metrics fail under asymmetric, class-conditional evidence. To address this, we propose Coherent Alignment of Multimodal Prototypes (CAMP). CAMP enforces coherent multimodal reasoning by aligning class-wise evidence via optimal transport and imposing geometric constraints to counter modality dominance and representation collapse. We provide theoretical guarantees showing that these mechanisms eliminate such degeneracies without restricting expressivity. Empirically, across 17 public CMC datasets, CAMP matches or exceeds large ($>$100M parameter) AutoML baselines with fewer than 1M trainable parameters, and when fine-tuned end-to-end it achieves state-of-the-art performance. To the best of our knowledge, this work is the first modality-agnostic prototype-learning framework designed for complementary multimodal tasks.

Theory · Learning Theory

Shashaank Aiyer, Yishay Mansour, Shay Moran, Han Shao

Statistical evaluation aims to estimate the generalization performance of a model using held-out i.i.d. test data sampled from the ground-truth distribution. In supervised learning settings such as classification, performance metrics such as error rate are well-defined, and test error reliably approximates population error given sufficiently large datasets. In contrast, evaluation is more challenging for generative models due to their open-ended nature: it is unclear which metrics are appropriate and whether such metrics can be reliably evaluated from finite samples. In this work, we introduce a theoretical framework for evaluating language models and establish evaluability results for commonly used metrics. We study two categories of metrics: test-based metrics, including integral probability metrics (IPMs), and similarity-based metrics, including Rényi and KL divergences. We show that IPMs with respect to any bounded test class can be evaluated from finite samples up to multiplicative and additive approximation errors. Moreover, when the test class has finite fat-shattering dimension, IPMs can be evaluated with arbitrary precision. In contrast, similarity-based metrics, including Rényi and KL divergences, are not evaluable from finite samples, as their values can be critically determined by rare events. We also analyze the potential and limitations of perplexity as an evaluation method.

Deep Learning · Generative Models and Autoencoders

Yuhui Lu, Wenjing Liu, Kun Zhan

Standard diffusion models for graph generation typically rely on uniform time-stepping, an approach that overlooks the non-homogeneous dynamics of distributional evolution on complex manifolds. In this paper, we present an information-geometric framework that reinterprets the diffusion sampling trajectory as a parametric curve on a Riemannian manifold. Our key observation is that the Fisher-Rao metric provides a principled measure of the intrinsic distance. By analyzing this metric, we derive the Drift Variation Score (DVS), a geometry-aware indicator that quantifies the instantaneous rate of distributional change. Unlike prior heuristic-based adaptive samplers, our DVS Sampler enforces a constant-speed traversal along the manifold, automatically allocating finer steps to regions of high curvature and larger steps to stable phases. This equal arc-length strategy ensures that each discretization step contributes equally to the information gain. Theoretical analysis demonstrates that DVS characterizes the local stiffness of the sampling dynamics in the Fisher-Rao sense. Experimental results on molecule and social network generation show that our method significantly improves structural fidelity and sampling efficiency.

General Machine Learning · Representation Learning

Danru Xu, Lauri Parkkonen, Sara Magliacane, Aapo Hyvarinen

We study a linear mixing model with dependent latent components, assuming multiple data domains. Most existing models assume that the components are independent or at least uncorrelated, in line with independent component analysis (ICA). Some recent work allows for dependent components, but then makes specific assumptions such as parametric forms of dependencies, multi-view settings, or interventions. In contrast, we consider a multi-domain setting in which domains differ through domain-specific scalings of the components, while the distribution of the underlying latent components is the same across domains. This approach can model data collected, for example, from different sensors measuring the same process, different laboratories conducting the same experiment, different experimental conditions, or different subjects that might differ in biological or physiological factors. We show that, under sufficient domain variability, latent variables and mixing functions can be identified from second-order statistics alone. We propose the **Mu**lti-**Do**main **Co**variance **M**atching (MuDo-CoM) algorithm that generalizes previous methods of joint diagonalization. MuDo-CoM is validated on simulated data and a real-world fMRI dataset.

Social Aspects · Safety

Sungwon Chae, Keonwoo Kim, Hoki Kim, Jaeyeon Ju, Sangchul Park

The growth of open-weight foundation models (OWFMs) has prompted the AI community to re-evaluate strategies for effective downstream governance. Although model cards have been widely adopted as transparency artifacts in model repositories, existing frameworks often fail to adequately inform downstream developers and users about the distinct safety challenges posed by OWFMs. This position paper analyzes 500 model cards hosted on Hugging Face and argues that effective governance of OWFMs requires a multi-layered approach integrating three complementary components: (i) model cards, (ii) acceptable use policies (AUPs), and (iii) licenses. To motivate this claim, we identify a safety gap left by existing regulatory approaches, including model heritage, alignment provenance, and empirically observed behaviors, through an analysis of model cards with safety-critical information. We further argue that standard open-source licenses (OSLs) are poorly suited to OWFMs and often undermine the enforceability of AUPs. Building on these observations, we outline directions for evolving model cards, AUPs, and licenses into integrated safety artifacts to enable a more comprehensive governance framework that coherently integrates informational, normative, and legal dimensions.

General Machine Learning · Online Learning, Active Learning and Bandits

Gianmarco Genalti, Achraf Azize, Vianney Perchet

Network routers that enforce Quality-of-Service (QoS) guarantees must decide, at every clock cycle, which expiring packet of information to transmit, even when the value of the packet is unknown until it is processed. We frame this problem as the Online Packet Scheduling with Deadlines (OPSD) problem under Partial Feedback: packets arrive at every clock cycle, with different deadlines, but the weights are only observed after execution. Under a stochastic assumption on the unknown weights, we explore different variants of the OPSD problem with bandit feedback. We establish a connection between our setting and the sleeping bandits problem, and set our learning goal to $\alpha$-regret minimization. We provide algorithms with provable $\alpha$-regret guarantees under different spans of slackness, distinguishing systems allowing for randomization and systems that do not. In every scenario, our algorithms achieve an $\alpha$-regret upper bound of $\widetilde{\mathcal{O}}\left(\sqrt{KT}\right)$, matching the lower bound for the standard bandit setting. In the practically relevant case of $2$-bounded deadline instances, where the deadline is set at most one clock cycle away from the arrival, our deterministic algorithm achieves the provably tightest possible competitive ratio. Remarkably, when the number of distinct packet types $K\ge 2$ is finite, it is possible to break the well-established $\Phi = \frac{1+\sqrt{5}}{2}$ competitive ratio barrier and attain a tighter competitive ratio $\theta_K$ ranging in $[\sqrt{2}, \Phi)$.

Deep Learning · Theory

Samy Badreddine, Emile van Krieken, Luciano Serafini

Neural networks often map low-dimensional embeddings to high-dimensional output spaces. Usually, the output layer is linear, which can create a *rank bottleneck* that limits the functions a model can represent. Such bottlenecks are ubiquitous in link prediction models, such as knowledge graph embeddings (KGEs), as the output space of entities can be orders of magnitude larger than the embedding dimension. We investigate how rank bottlenecks limit model expressivity for fitting the training data. While previous work focused on sufficient bounds on the embedding dimension required for specific KGEs, we show necessary bounds for *all* KGEs with a linear output layer, which grow with graph size and connectivity. We also consider a non-linear output layer using mixtures to break the bottleneck without significant parameter overhead. Empirically, we show that models using this non-linear layer improve in ranking performance and probabilistic fit for large and dense datasets at a low parameter cost, as predicted by our theory. Our work reveals how linear output layers limit KGEs and motivates non-linear alternatives for scaling to large and dense graphs.

Deep Learning · Graph Neural Networks

Xiaohan Wang, Deyu Bo, Longlong Li, Kelin Xia

It is well established that spectral graph neural networks (GNNs) can universally approximate node signals; however, their expressive power remains bounded by the 1-dimensional Weisfeiler–Lehman test, which is mirrored in their lack of universality for higher-order signals. To go beyond this bound, we propose the Full-Spectrum GNN (FSpecGNN), a second-order generalization of classical spectral GNNs. FSpecGNN advances spectral filtering in two perspectives: (1) it lifts the signal from the node domain to the node-pair domain; and (2) it extends the univariate spectral filter over eigenvalues to a bivariate filter over eigenvalue pairs. We show that classical spectral GNNs arise as a diagonal special case of FSpecGNN, and prove that FSpecGNN can be more expressive than Local 2-GNN while universally approximating node-pair signals, the latter being particularly beneficial for heterophilic graph learning. Moreover, FSpecGNN admits scalable implementations that avoid explicit node-pair-level computations; combined with a low-rank approximation that reduces full-spectrum convolution to a combination of polynomial spectral filters, it enables learning on large graphs. Empirically, FSpecGNN validates the predicted expressivity and delivers strong performance on heterophilic benchmarks.

General Machine Learning · Kernel methods

Dan Pu, Tianyi Zhu, Yao Yan, Wei Lan

Two-sample comparison is a fundamental problem in machine learning, with broad applications such as generative modeling. Although the maximum mean discrepancy (MMD) is widely used, MMD-based tests often exhibit poor or even counterintuitive performance under covariance- and location-shift alternatives, partly due to cancellation effects induced by their sum-of-differences construction. To address this issue, we propose a kernel-based maximum-of-difference (MOD) test, which maximizes the squared discrepancy between within-sample and between-sample average distances, thereby improving sensitivity to subtle distributional differences. We further develop a fused MOD procedure to adaptively combine multiple kernels. Extensive experiments demonstrate clear performance gains over existing MMD-based methods.

Social Aspects · Privacy

Jiachen Zhao, Antonia Januszewicz, Taeho Jung

Synthetic data has become a common component of machine learning research. While widely adopted, its use in privacy-sensitive contexts has quietly shifted from a claim of residual inference risk under stated assumptions to an appearance-based property inferred from data generation itself. In this position paper, we argue that this shift reflects an implicit change in community standards for what counts as sufficient privacy evidence, rather than a misunderstanding of well-established privacy principles. Drawing on an empirical analysis of recent publications across major ML venues, we show that synthetic data is frequently used in privacy-sensitive settings without explicit articulation of threat models, inference risks, or falsifiable privacy claims. As a result, privacy assurance often remains implicit, difficult to verify, and unevenly distributed, with heightened exposure for rare and minority records. We argue for treating privacy as an explicit, evidence-based scientific claim and recommend that ML venues adopt norms requiring privacy-relevant assertions to be clearly scoped, testable, and contestable.

Deep Learning · Large Language Models

Siyu Wang, Ruotian Lu, Zhihao Yang, Yuchao Wang, yanzhou zhang, Lei Xu, Qimin Xu, Guojun Yin, Cailian Chen, Xinping Guan

Large language model(LLM)-driven multi-agent systems(MAS) coordinate specialized agents through predefined interaction topologies and have shown promise for complex tasks such as competition-level code generation. Recent studies demonstrate that carefully designed multi-agent workflows and communication graphs can significantly improve code generation performance by leveraging collaborative reasoning. However, existing methods neither adapt topology density to task difficulty nor iteratively refine the topology within an instance using execution feedback, which leads to redundant communication and performance bottlenecks. To address these issues, we propose AgentConductor: a reinforcement learning-optimized MAS with an LLM-based orchestrator agent as its core, which enables end-to-end feedback-driven dynamic generation of interaction topologies. For each query, AgentConductor infers agent roles and task difficulty, then constructs a task-adapted, density-aware layered directed acyclic graph (DAG) topology, underpinned by two key innovations. First, we design a novel topological density function that captures communication-aware mathematical characterizations of multi-agent interactions. Second, we adopt difficulty interval partitioning to avoid excessive pruning for precise topological density upper bound measurement per difficulty level and finer-grained control. Empirically, across three competition-level and two foundational code datasets, AgentConductor achieves state-of-the-art accuracy, outperforming the strongest baseline by up to 14.6\% in pass@1 accuracy, 13\% in density reduction, and 68\% in token cost reduction.

Applications · Computer Vision

Hongbo Kang, Tianyi Zhou, Qingyang Yang, Hongwei wen, Jing Huang, Yu-Kun Lai, Kun Li

Recovering scene-consistent 4D crowd motion from monocular video in large-scale scenes remains challenging due to severe depth ambiguity and complex scene geometry. Existing monocular crowd reconstruction methods typically rely on single-plane assumptions, leading to unreliable metric scale and spatial drift under complex terrain. We propose Crowd4D, the first scene-aware 4D crowd reconstruction framework that jointly optimizes the crowd and scene from a monocular RGB video in large-scale scenes. Crowd4D explicitly incorporates scene geometry and ensures consistency across image and scene spaces via a multi-stage optimization strategy. A key bottleneck of this task lies in accurate human–scene alignment, particularly in scale and position. However, human and scene reconstructions are typically decoupled. To address this, we introduce the Human–Scene Interaction Proxy (HSIP) as an intermediate representation, derived from Scene Interaction Point Clouds and a Scene Interaction Surface (SIPC\&SIS), which encode explicit scene-aware geometric priors and redefine the optimization space for large-scale monocular 4D crowd reconstruction. To further improve temporal stability under occlusions, we introduce Crowd Structural Coherence Regularization (CSCR), which leverages HSIP-based spatial priors to impose soft temporal consistency on pairwise relative displacements and directions within local crowd neighborhoods. Extensive experiments demonstrate that Crowd4D consistently outperforms existing state-of-the-art methods and enables robust monocular 4D crowd reconstruction in complex, large-scale real-world scenes.

Fang Zhang, Yongxin Zhu, Yihao Liu, Bin Fu, Linli Xu

While recent advancements in Vector Quantization (VQ) models have successfully achieved complete codebook utilization, a critical bottleneck remains largely unexplored: the effective dimensionality of the codebook embedding space. We observe that discrete codebook representations tend to degenerate into low-dimensional subspaces, characterized by significantly lower effective rank than continuous representations during quantization. Through comprehensive spectral analysis, we identify that this dimensional collapse stems from the suppression of low-variance components inherent to the vector quantization process, thereby severely limiting the expressive capacity of VQ models. To mitigate this fundamental issue, we propose a simple yet effective codebook regularization strategy designed to restore low-variance components, effectively bridging the spectral gap between discrete codebook spaces and continuous representations. Extensive experiments demonstrate that this regularization objective is compatible with diverse VQ training paradigms, yielding significant improvements in reconstruction fidelity and downstream performance in autoregressive image generative models.

Theory · Deep Learning

Shota Imai, Sota Nishiyama, Masaaki Imaizumi

The dynamics of gradient-based training in neural networks often exhibit nontrivial structures; hence, understanding them remains a central challenge in theoretical machine learning. In particular, a concept of *feature* **un***learning*, in which a neural network progressively loses previously learned features over long training, has gained attention as a way to explain overfitting. In this study, we consider the infinite-width limit of a two-layer neural network updated with a large-batch stochastic gradient, then derive differential equations with different time scales, revealing the mechanism and conditions for feature unlearning to occur. Specifically, we utilize the *fast-slow dynamics*: while an alignment of first-layer weights develops rapidly, the second-layer weights develop slowly. The direction of a flow on a critical manifold, determined by the slow dynamics, decides whether feature unlearning occurs. We give numerical validation of the result, and derive theoretical grounding and scaling laws of the feature unlearning. Our results yield the following insights: (i) the strength of the primary nonlinear term in data induces the feature unlearning, and (ii) an initial scale of the second-layer weights mitigates the feature unlearning. Technically, our analysis utilizes Tensor Programs and the singular perturbation theory.

Social Aspects · Accountability, Transparency, and Interpretability

Yael Konforti, Mateo Espinosa Zarlenga, Elaf Almahmoud, Mateja Jamnik

Despite strong average-case performance, deep learning models often exhibit systematic errors on specific population groups, known as *error slices*. Identifying these groups and the root causes of their failures is critical for model debugging and bias mitigation. However, existing error Slice Discovery Methods (SDMs) typically generate explanations disconnected from the model's inference process, thus only approximating the underlying error source and may be inaccurate. We address this limitation by leveraging Concept Bottleneck Models (CBMs), whose predictions are directly dependent on human-understandable semantic concepts. Since downstream task failures in CBMs commonly arise from concept mispredictions, concept representations provide a strong candidate for error slice identification, offering fine-grained explanations directly linked to the error source. Building on this insight, we introduce *CB-SLICE*, a concept-based SDM that groups samples with shared concept prediction failures and identifies the keyword-concepts most responsible for each slice’s failure-mode. Across multiple benchmarks, we show that CB-SLICE outperforms state-of-the-art methods in uncovering well-known biases while providing richer and more faithful explanations of model errors.

Probabilistic Methods · Monte Carlo and Sampling Methods

Jinwoo Kim, Sékou-Oumar Kaba, Jiyun Park, Seunghoon Hong, Siamak Ravanbakhsh

We study the problem of transformation inversion on general Lie groups: a datum is transformed by an unknown group element, and the goal is to recover an inverse transformation that maps it back to the original data distribution. We take a probabilistic view and model the posterior over transformations as a Boltzmann distribution defined by an energy function on data space. To sample from this posterior, we introduce a diffusion process on Lie groups that keeps all updates on-manifold and only requires computations in the associated Lie alge- bra. Our method, Transformation-Inverting Energy Diffusion (TIED), relies on a new trivialized target-score identity that enables efficient score-based sampling of the transformation posterior. As a key application, we focus on test-time equivariance, where the objective is to improve the robustness of pretrained neural networks to input transformations. Experiments on image homographies and PDE symmetries demonstrate that TIED can restore transformed inputs to the training distribution at test time, showing improved performance over strong canonicalization and sampling baselines.

Theory · Reinforcement Learning and Planning

Harin Lee, Kevin Jamieson

We study reinforcement learning with delayed state observation, where the agent observes the current state after some random number of time steps. We propose an algorithm that combines the augmentation method and the upper confidence bound approach. For tabular Markov decision processes (MDPs), we derive a regret bound of $\tilde{\mathcal{O}}(H \sqrt{D_{\max} SAK})$, where $S$ and $A$ are the cardinalities of the state and action spaces, $H$ is the time horizon, $K$ is the number of episodes, and $D_{\max}$ is the maximum length of the delay. We also provide a matching lower bound up to logarithmic factors, showing the optimality of our approach. Our analytical framework formulates this problem as a special case of a broader class of MDPs, where their transition dynamics decompose into a known component and an unknown but structured component. We establish general results for this abstract setting, which may be of independent interest.

Applications · Computer Vision

Guoting Wei, Xia Yuan, Yu Liu, Yangzhou, Haizhao Jing, Xianbiao Qi, Chunxia Zhao, Haokui Zhang, Rong Xiao

Open-Vocabulary Aerial Detection (OVAD) and Remote Sensing Visual Grounding (RSVG) have emerged as two key paradigms for aerial scene understanding. However, each paradigm suffers from inherent limitations when operating in isolation: OVAD is restricted to coarse category-level semantics, while RSVG is structurally limited to single-target localization. These limitations prevent existing methods from simultaneously supporting rich semantic understanding and multi-target detection. To address this, we propose OTA-Det, the first unified framework that bridges both paradigms into a cohesive architecture. Specifically, we introduce a task reformulation strategy that unifies task objectives and supervision mechanisms, enabling joint training across datasets from both paradigms with dense supervision signals. Furthermore, we propose a dense semantic alignment strategy that establishes explicit correspondence at multiple granularities, from holistic expressions to individual attributes, enabling fine-grained semantic understanding. To ensure real-time efficiency, OTA-Det builds upon the RT-DETR architecture, extending it from closed-set detection to open-text detection by introducing several high efficient modules, achieving state-of-the-art performance on six benchmarks spanning both OVAD and RSVG tasks while maintaining real-time inference at 34 FPS.

Deep Learning · Everything Else

Phoomraphee Luenam, Andreas Spanopoulos, Amit Sant, Sotiris Anagnostidis, Thomas Hofmann, Sidak Pal Singh

Model fusion aims to combine the knowledge of multiple models by creating one representative model that captures the strengths of all of its parents. However, this process is non-trivial due to differences in internal representations, which can stem from permutation invariance, random initialization, or differently distributed training data. We present a novel, neuron-centric family of model fusion algorithms designed to integrate multiple trained neural networks into a single network effectively regardless of training data distribution. Our algorithms group intermediate neurons of parent models to create target representations that the fused model approximates with its corresponding sub-network. Unlike prior approaches, our approach incorporates neuron attribution scores into the fusion process. Furthermore, our algorithms can generalize to arbitrary layer types. Experimental results on various benchmark datasets demonstrate that our algorithms consistently outperform previous fusion techniques, particularly in zero-shot and non-IID fusion scenarios. We make our code publicly available.