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Deep Learning · Generative Models and Autoencoders

Dongyang Fan, Vinko Sabolčec, Martin Jaggi

Large Language Models (LLMs) are commonly pretrained on vast corpora of text without utilizing contextual metadata such as source, quality, or topic, leading to a context-free learning paradigm. While recent studies suggest that adding metadata like URL information as context (i.e., auxiliary inputs not used in the loss calculation) can improve training efficiency and downstream performance, they offer limited understanding of which types of metadata are truly effective and under what conditions. In this work, we conduct a systematic evaluation and find that not all metadata types contribute equally. Only URL context speeds up training, whereas quality scores and topic/format domain information offer no clear benefit. Furthermore, the improved downstream performances of URL conditioning emerge only when longer prompts are used at inference time. In addition, we demonstrate that context-aware pretraining enables more controllable generation than context-free pretraining, in a classifier-free guidance fashion. Although topic and format metadata do not accelerate training, they are effective for steering outputs, offering human-interpretable control over generation.

Theory · Learning Theory

Hude Liu, Jerry Yao-Chieh Hu, Zhao Song, Han Liu

We establish the universal approximation capability of single-layer, single-head self- and cross-attention mechanisms with minimal attached structures. Our key insight is to interpret single-head attention as an input domain-partition mechanism that assigns distinct values to subregions. This allows us to engineer the attention weights such that this assignment imitates the target function. Building on this, we prove that a single self-attention layer, preceded by sum-of-linear transformations, is capable of approximating any continuous function on a compact domain under the $L_\infty$-norm. Furthermore, we extend this construction to approximate any Lebesgue integrable function under $L_p$-norm for $1\leq p <\infty$. Lastly, we also extend our techniques and show that, for the first time, single-head cross-attention achieves the same universal approximation guarantees.

Deep Learning · Graph Neural Networks

Alvaro Arroyo, Alessio Gravina, Benjamin Gutteridge, Federico Barbero, Claudio Gallicchio, Xiaowen Dong, Michael Bronstein, Pierre Vandergheynst

Graph Neural Networks (GNNs) are models that leverage the graph structure to transmit information between nodes, typically through the message-passing operation. While widely successful, this approach is well-known to suffer from representational collapse as the number of layers increases and insensitivity to the information contained at distant and poorly connected nodes. In this paper, we present a unified view of on the appearance of these issues through the lens of vanishing gradients, using ideas from linear control theory for our analysis. We propose an interpretation of GNNs as recurrent models and empirically demonstrate that a simple state-space formulation of an GNN effectively alleviates these issues at no extra trainable parameter cost. Further, we show theoretically and empirically that (i) Traditional GNNs are by design prone to extreme gradient vanishing even after few layers; (ii) Feature collapse is directly related to the mechanism causing vanishing gradients; (iii) Long-range modeling is most easily achieved by a combination of graph rewiring and vanishing gradient mitigation. We believe our work will help bridge the gap between the recurrent and graph neural network literature and will unlock the design of new deep and performant GNNs.

Social Aspects · Accountability, Transparency and Interpretability

Guan Zhe Hong, Nishanth Dikkala, Enming Luo, Cyrus Rashtchian, Xin Wang, Rina Panigrahy

Due to the size and complexity of modern large language models (LLMs), it has proven challenging to uncover the underlying mechanisms that models use to solve reasoning problems. For instance, is their reasoning for a specific problem localized to certain parts of the network? Do they break down the reasoning problem into modular components that are then executed as sequential steps as we go deeper in the model? To better understand the reasoning capability of LLMs, we study a minimal propositional logic problem that requires combining multiple facts to arrive at a solution. By studying this problem on Mistral and Gemma models, up to 27B parameters, we illuminate the core components the models use to solve such logic problems. From a mechanistic interpretability point of view, we use causal mediation analysis to uncover the pathways and components of the LLMs' reasoning processes. Then, we offer fine-grained insights into the functions of attention heads in different layers. We not only find a sparse circuit that computes the answer, but we decompose it into sub-circuits that have four distinct and modular uses. Finally, we reveal that three distinct models -- Mistral-7B, Gemma-2-9B and Gemma-2-27B -- contain analogous but not identical mechanisms.

Social Aspects · Accountability, Transparency and Interpretability

Valérie Costa, Thomas Fel, Ekdeep S Lubana, Bahareh Tolooshams, Demba Ba

Motivated by the hypothesis that neural network representations encode abstract, interpretable features as linearly accessible, approximately orthogonal directions, sparse autoencoders (SAEs) have become a popular tool in interpretability literature. However, recent work has demonstrated phenomenology of model representations that lies outside the scope of this hypothesis, showing signatures of hierarchical, nonlinear, and multi-dimensional features. This raises the question: do SAEs represent features that possess structure at odds with their motivating hypothesis? If not, does avoiding this mismatch help identify said features and gain further insights into neural network representations? To answer these questions, we take a construction-based approach and re-contextualize the popular matching pursuit (MP) algorithm from sparse coding to design MP-SAE—an SAE that unrolls its encoder into a sequence of residual-guided steps, allowing it to capture hierarchical and nonlinearly accessible features. Comparing this architecture with existing SAEs on a mixture of synthetic and natural data settings, we show: (i) hierarchical concepts induce conditionally orthogonal features, which existing SAEs are unable to faithfully capture, and (ii) the nonlinear encoding step of MP-SAE recovers highly meaningful features, helping us unravel shared structure in the seemingly dichotomous representation spaces of different modalities in a vision-language model, hence demonstrating the assumption that useful features are solely linearly accessible is insufficient. We also show that the sequential encoder principle of MP-SAE affords an additional benefit of adaptive sparsity at inference time, which may be of independent interest. Overall, we argue our results provide credence to the idea that interpretability should begin with the phenomenology of representations, with methods emerging from assumptions that fit it.

Social Aspects · Accountability, Transparency and Interpretability

Nhat Hoang-Xuan, Xiyuan Wei, Wanli Xing, Tianbao Yang, My T. Thai

Contrastive Language-Image Pre-training (CLIP) generates versatile multimodal embeddings for diverse applications, yet the specific information captured within these representations is not fully understood. Current explainability techniques often target specific tasks, overlooking the rich, general semantics inherent in the representations. Our objective is to reveal the concepts encoded in CLIP embeddings by learning a surrogate representation, which is expressed as a linear combination of human-understandable concepts evident in the image. Our method, which we term EXPLAIN-R, introduces a novel approach that leverages CLIP's learned instance-instance similarity to train a surrogate model that faithfully mimics CLIP's behavior. From the trained surrogate, we derive concept scores for each input image; these scores quantify the contribution of each concept and act as the explanation for the representation. Quantitative evaluations on multiple datasets demonstrate our method's superior faithfulness over the baseline. Moreover, a user study confirms that our explanations are perceived as more relevant, complete, and useful. Our work provides a novel approach for interpreting CLIP image representations, enhancing the user interpretability of representations and fostering more trustworthy AI systems.

Computer Vision · Classification and Understanding

hongyong han, Wei Wang, Gaowei Zhang, Mingjie Li, Yi Wang

Coral reefs are vital yet vulnerable ecosystems that require continuous monitoring to support conservation. While coral reef images provide essential information in coral monitoring, interpreting such images remains challenging due to the need for domain expertise. Visual Question Answering (VQA), powered by Large Vision-Language Models (LVLMs), has great potential in user-friendly interaction with coral reef images. However, applying VQA to coral imagery demands a dedicated dataset that addresses two key challenges: domain-specific annotations and multidimensional questions. In this work, we introduce CoralVQA, the first large-scale VQA dataset for coral reef analysis. It contains 12,805 real-world coral images from 67 coral genera collected from 3 oceans, along with 277,653 question-answer pairs that comprehensively assess ecological and health-related conditions. To construct this dataset, we develop a semi-automatic data construction pipeline in collaboration with marine biologists to ensure both scalability and professional-grade data quality. CoralVQA presents novel challenges and provides a comprehensive benchmark for studying vision-language reasoning in the context of coral reef images. By evaluating several state-of-the-art LVLMs, we reveal key limitations and opportunities. These insights form a foundation for future LVLM development, with a particular emphasis on supporting coral conservation efforts.

Computer Vision · Classification and Understanding

Alexander Lappe, Martin Giese

Recent work has shown that the attention maps of the widely popular DINOv2 model exhibit artifacts, which hurt both model interpretability and performance on dense image tasks. These artifacts emerge due to the model repurposing patch tokens with redundant local information for the storage of global image information. To address this problem, additional register tokens have been incorporated in which the model can store such information instead. We carefully examine the influence of these register tokens on the relationship between global and local image features, showing that while register tokens yield cleaner attention maps, these maps do not accurately reflect the integration of local image information in large models. Instead, global information is dominated by information extracted from register tokens, leading to a disconnect between local and global features. Inspired by these findings, we show that the [CLS] token itself leads to a very similar phenomenon in models without explicit register tokens. Our work shows that care must be taken when interpreting attention maps of large ViTs. Further, by clearly attributing the faulty behavior to register and [CLS] tokens, we show a path towards more interpretable vision models.

Deep Learning · Everything Else

Flavio Martinelli, Alexander van Meegen, Berfin Simsek, Wulfram Gerstner, Johanni Brea

The loss landscapes of neural networks contain minima and saddle points that may be connected in flat regions or appear in isolation. We identify and characterize a special structure in the loss landscape: channels along which the loss decreases extremely slowly, while the output weights of at least two neurons, $a_i$ and $a_j$, diverge to $\pm$infinity, and their input weight vectors, $\mathbf{w_i}$ and $\mathbf{w_j}$, become equal to each other. At convergence, the two neurons implement a gated linear unit: $a_i\sigma(\mathbf{w_i} \cdot \mathbf{x}) + a_j\sigma(\mathbf{w_j} \cdot \mathbf{x}) \rightarrow c \sigma(\mathbf{w} \cdot \mathbf{x}) + (\mathbf{v} \cdot \mathbf{x}) \sigma'(\mathbf{w} \cdot \mathbf{x})$. Geometrically, these channels to infinity are asymptotically parallel to symmetry-induced lines of critical points. Gradient flow solvers, and related optimization methods like SGD or ADAM, reach the channels with high probability in diverse regression settings, but without careful inspection they look like flat local minima with finite parameter values. Our characterization provides a comprehensive picture of this quasi-flat region in terms of gradient dynamics, geometry, and functional interpretation. The emergence of gated linear units at the end of the channels highlights a surprising aspect of the computational capabilities of fully connected layers.

Social Aspects · Accountability, Transparency and Interpretability

Tyler Chen, Akshay Seshadri, Mattia Jacopo Villani, Pradeep Niroula, Shouvanik Chakrabarti, Archan Ray, Pranav Deshpande, Romina Yalovetzky, Marco Pistoia, Niraj Kumar

Shapley values have emerged as a critical tool for explaining which features impact the decisions made by machine learning models. However, computing exact Shapley values is difficult, generally requiring an exponential (in the feature dimension) number of model evaluations. To address this, many model-agnostic randomized estimators have been developed, the most influential and widely used being the KernelSHAP method (Lundberg & Lee, 2017). While related estimators such as unbiased KernelSHAP (Covert & Lee, 2021) and LeverageSHAP (Musco & Witter, 2025) are known to satisfy theoretical guarantees, bounds for KernelSHAP have remained elusive. We describe a broad and unified framework that encompasses KernelSHAP and related estimators constructed using both with and without replacement sampling strategies. We then prove strong non-asymptotic theoretical guarantees that apply to all estimators from our framework. This provides, to the best of our knowledge, the first theoretical guarantees for KernelSHAP and sheds further light on tradeoffs between existing estimators. Through comprehensive benchmarking on small and medium dimensional datasets for Decision-Tree models, we validate our approach against exact Shapley values, consistently achieving low mean squared error with modest sample sizes. Furthermore, we make specific implementation improvements to enable scalability of our methods to high-dimensional datasets. Our methods, tested on datasets such MNIST and CIFAR10, provide consistently better results compared to the KernelSHAP library.

Data-centric AI · Data-centric AI methods and tools

Dilxat Muhtar, Enzhuo Zhang, Zhenshi Li, Feng Gu, Yanglangxing He, Pengfeng Xiao, Xueliang Zhang

Vision-Language Models (VLMs) have demonstrated great potential in interpreting remote sensing (RS) images through language-guided semantic. However, the effectiveness of these VLMs critically depends on high-quality image-text training data that captures rich semantic relationships between visual content and language descriptions. Unlike natural images, RS lacks large-scale interleaved image-text pairs from web data, making data collection challenging. While current approaches rely primarily on rule-based methods or flagship VLMs for data synthesis, a systematic framework for automated quality assessment of such synthetically generated RS vision-language data is notably absent. To fill this gap, we propose a novel score model trained on large-scale RS vision-language preference data for automated quality assessment. Our empirical results demonstrate that fine-tuning CLIP or advanced VLMs (e.g., Qwen2-VL) with the top 30% of data ranked by our score model achieves superior accuracy compared to both full-data fine-tuning and CLIP-score-based ranking approaches. Furthermore, we demonstrate applications of our scoring model for reinforcement learning (RL) training and best-of-N (BoN) test-time scaling, enabling significant improvements in VLM performance for RS tasks. Our code, model, and dataset are publicly available.

Social Aspects · Accountability, Transparency and Interpretability

Max Moebus, Björn Braun, Christian Holz

Explaining black-box models for time series data is critical for the wide-scale adoption of deep learning techniques across domains such as healthcare. Recently, explainability methods for deep time series models have seen significant progress by adopting saliency methods that perturb masked segments of time series to uncover their importance towards the prediction of black-box models. Thus far, such methods have been largely restricted to regular time series. Irregular time series, however, sampled at irregular time intervals and potentially with missing values, are the dominant form of time series in various critical domains (e.g., hospital records). In this paper, we conduct the first evaluation of saliency methods for the interpretation of irregular time series models. We first translate techniques for regular time series into the continuous time realm of irregular time series and show under which circumstances such techniques are still applicable. However, existing perturbation techniques neglect the timing and structure of observed data, e.g., informative missingness when data is not missing at random. Thus, we propose Contimask, a simple framework to also apply non-differentiable perturbations, such as simulating that parts of the data had not been observed using NeuroEvolution. Doing so, we successfully detect how structural differences in the data can bias irregular time series models on a real-world sepsis prediction task where 90% of the data is missing. Source code is available on GitHub.

Deep Learning · Generative Models and Autoencoders

Anindya Sarkar, Binglin Ji, Yevgeniy Vorobeychik

In many scientific and engineering fields, where acquiring high-quality data is expensive—such as medical imaging, environmental monitoring, and remote sensing—strategic sampling of unobserved regions based on prior observations is crucial for maximizing discovery rates within a constrained budget. The rise of powerful generative models, such as diffusion models, has enabled active target discovery in partially observable environments by leveraging learned priors—probabilistic representations that capture underlying structure from data. With guidance from sequentially gathered task-specific observations, these models can progressively refine exploration and efficiently direct queries toward promising regions. However, in domains where learning a strong prior is infeasible due to extremely limited data or high sampling cost (such as rare species discovery, diagnostics for emerging diseases, etc.), these methods struggle to generalize. To overcome this limitation, we propose a novel approach that enables effective active target discovery even in settings with uninformative priors, ensuring robust exploration and adaptability in complex real-world scenarios. Our framework is theoretically principled and draws inspiration from neuroscience to guide its design. Unlike black-box policies, our approach is inherently interpretable, providing clear insights into decision-making. Furthermore, it guarantees a strong, monotonic improvement in prior estimates with each new observation, leading to increasingly accurate sampling and reinforcing both reliability and adaptability in dynamic settings. Through comprehensive experiments and ablation studies across various domains, including species distribution modeling and remote sensing, we demonstrate that our method substantially outperforms baseline approaches.

Deep Learning · Generative Models and Autoencoders

Anindya Sarkar, Binglin Ji, Yevgeniy Vorobeychik

In various scientific and engineering domains, where data acquisition is costly—such as in medical imaging, environmental monitoring, or remote sensing—strategic sampling from unobserved regions, guided by prior observations, is essential to maximize target discovery within a limited sampling budget. In this work, we introduce Diffusion-guided Active Target Discovery (DiffATD), a novel method that leverages diffusion dynamics for active target discovery. DiffATD maintains a belief distribution over each unobserved state in the environment, using this distribution to dynamically balance exploration-exploitation. Exploration reduces uncertainty by sampling regions with the highest expected entropy, while exploitation targets areas with the highest likelihood of discovering the target, indicated by the belief distribution and an incrementally trained reward model designed to learn the characteristics of the target. DiffATD enables efficient target discovery in a partially observable environment within a fixed sampling budget, all without relying on any prior supervised training. Furthermore, DiffATD offers interpretability, unlike existing black-box policies that require extensive supervised training. Through extensive experiments and ablation studies across diverse domains, including medical imaging, species discovery and remote sensing, we show that DiffATD performs significantly better than baselines and competitively with supervised methods that operate under full environmental observability.

Computer Vision · Everything Else

whie jung, Semin Kim, Junee Kim, Seunghoon Hong

Human intelligence effortlessly interprets visual scenes along a rich spectrum of semantic dimensions. However, existing approaches to language-grounded visual concept learning are limited to a few predefined primitive axes, such as color and shape, and are typically explored in synthetic datasets. In this work, we propose a scalable framework that adaptively identifies image-related concept axes and grounds visual concepts along these axes in real-world scenes. Leveraging a pretrained vision-language model and our universal prompting strategy, our framework identifies a diverse image-related axes without any prior knowledge. Our universal concept encoder adaptively binds visual features to the discovered axes without introducing additional model parameters for each concept. To ground visual concepts along the discovered axes, we optimize a compositional anchoring objective, which ensures that each axis can be independently manipulated without affecting others. We demonstrate the effectiveness of our framework on subsets of ImageNet, CelebA-HQ, and AFHQ, showcasing superior editing capabilities across diverse real-world concepts that are too varied to be manually predefined. Our method also exhibits strong compositional generalization, outperforming existing visual concept learning and text-based editing methods. The code is available at https://github.com/whieya/Language-grounded-VCL.

General Machine Learning · Everything Else

Elif Arslan, Jacobus van der Linden, Serge Hoogendoorn, Marco Rinaldi, Emir Demirović

Sparse decision tree learning provides accurate and interpretable predictive models that are ideal for high-stakes applications by finding the single most accurate tree within a (soft) size limit. Rather than relying on a single “best” tree, Rashomon sets—trees with similar performance but varying structures—can be used to enhance variable importance analysis, enrich explanations, and enable users to choose simpler trees or those that satisfy stakeholder preferences (e.g., fairness) without hard-coding such criteria into the objective function. However, because finding the optimal tree is NP-hard, enumerating the Rashomon set is inherently challenging. Therefore, we introduce SORTD, a novel framework that improves scalability and enumerates trees in the Rashomon set in order of the objective value, thus offering anytime behavior. Our experiments show that SORTD reduces runtime by up to two orders of magnitude compared with the state of the art. Moreover, SORTD can compute Rashomon sets for any separable and totally ordered objective and supports post-evaluating the set using other separable (and partially ordered) objectives. Together, these advances make exploring Rashomon sets more practical in real-world applications.

Social Aspects · Trustworthy Machine Learning

Shiwei Feng, Xiangzhe Xu, Xuan Chen, Kaiyuan Zhang, Syed Ahmed, Zian Su, Mingwei Zheng, Xiangyu Zhang

LLM agents are increasingly deployed to automate real-world tasks by invoking APIs through natural language instructions. While powerful, they often suffer from misinterpretation of user intent, leading to the agent’s actions that diverge from the user’s intended goal, especially as external toolkits evolve. Traditional software testing assumes structured inputs and thus falls short in handling the ambiguity of natural language. We introduce TAI3, an API-centric stress testing framework that systematically uncovers intent integrity violations in LLM agents. Unlike prior work focused on fixed benchmarks or adversarial inputs, TAI3 generates realistic tasks based on toolkits’ documentation and applies targeted mutations to expose subtle agent errors while preserving user intent. To guide testing, we propose semantic partitioning, which organizes natural language tasks into meaningful categories based on toolkit API parameters and their equivalence classes. Within each partition, seed tasks are mutated and ranked by a lightweight predictor that estimates the likelihood of triggering agent errors. To enhance efficiency, TAI3 maintains a datatype-aware strategy memory that retrieves and adapts effective mutation patterns from past cases. Experiments on 80 toolkit APIs demonstrate that TAI3 effectively uncovers intent integrity violations, significantly outperforming baselines in both error-exposing rate and query efficiency. Moreover, TAI3 generalizes well to stronger target models using smaller LLMs for test generation, and adapts to evolving APIs across domains.

Social Aspects · Accountability, Transparency and Interpretability

Bohdan Turbal, Iryna Voitsitska, Lesia Semenova

Machine learning models now influence decisions that directly affect people’s lives, making it important to understand not only their predictions, but also how individuals could act to obtain better results. Algorithmic recourse provides actionable input modifications to achieve more favorable outcomes, typically relying on counterfactual explanations to suggest such changes. However, when the Rashomon set - the set of near-optimal models - is large, standard counterfactual explanations can become unreliable, as a recourse action valid for one model may fail under another. We introduce ElliCE, a novel framework for robust algorithmic recourse that optimizes counterfactuals over an ellipsoidal approximation of the Rashomon set. The resulting explanations are provably valid over this ellipsoid, with theoretical guarantees on uniqueness, stability, and alignment with key feature directions. Empirically, ElliCE generates counterfactuals that are not only more robust but also more flexible, adapting to user-specified features constraints while being substantially faster than existing baselines. This provides a principled and practical solution for reliable recourse under model uncertainty, ensuring stable recommendations for users even as models evolve.

Optimization

Roman Jacome, Romario Gualdrón-Hurtado, León Suárez-Rodríguez, Henry Arguello

Imaging inverse problems aim to recover high-dimensional signals from undersampled, noisy measurements, a fundamentally ill-posed task with infinite solutions in the null-space of the sensing operator. To resolve this ambiguity, prior information is typically incorporated through handcrafted regularizers or learned models that constrain the solution space. However, these priors typically ignore the task-specific structure of that null-space. In this work, we propose Non-Linear Projections of the Null-Space (NPN), a novel class of regularization that, instead of enforcing structural constraints in the image domain, promotes solutions that lie in a low-dimensional projection of the sensing matrix's null-space with a neural network. Our approach has two key advantages: (1) Interpretability: by focusing on the structure of the null-space, we design sensing-matrix-specific priors that capture information orthogonal to the signal components that are fundamentally blind to the sensing process. (2) Flexibility: NPN is adaptable to various inverse problems, compatible with existing reconstruction frameworks, and complementary to conventional image-domain priors. We provide theoretical guarantees on convergence and reconstruction accuracy when used within plug-and-play methods. Empirical results across diverse sensing matrices demonstrate that NPN priors consistently enhance reconstruction fidelity in various imaging inverse problems, such as compressive sensing, deblurring, super-resolution, computed tomography, and magnetic resonance imaging, with plug-and-play methods, unrolling networks, deep image prior, and diffusion models.

Reinforcement Learning · Everything Else

Vedant Gupta, Haotian Fu, Calvin Luo, Yiding Jiang, George Konidaris

We present DEPS, an end-to-end algorithm for discovering parameterized skills from expert demonstrations. Our method learns parameterized skill policies jointly with a meta-policy that selects the appropriate discrete skill and continuous parameters at each timestep. Using a combination of temporal variational inference and information-theoretic regularization methods, we address the challenge of degeneracy common in latent variable models, ensuring that the learned skills are temporally extended, semantically meaningful, and adaptable. We empirically show that learning parameterized skills from multitask expert demonstrations significantly improves generalization to unseen tasks. Our method outperforms multitask as well as skill learning baselines on both LIBERO and MetaWorld benchmarks. We also demonstrate that DEPS discovers interpretable parameterized skills, such as an object grasping skill whose continuous arguments define the grasp location.