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

Jinho Choi, Hyesu Lim, Steffen Schneider, Jaegul Choo

Dataset bias, where data points are skewed to certain concepts, is ubiquitous in machine learning datasets. Yet, systematically identifying these biases is challenging without costly, fine-grained attribute annotations. We present ConceptScope, a scalable and automated framework for analyzing visual datasets by discovering and quantifying human-interpretable concepts using Sparse Autoencoders trained on representations from vision foundation models. ConceptScope categorizes concepts into target, context, and bias types based on their semantic relevance and statistical correlation to class labels, enabling class-level dataset characterization, bias identification, and robustness evaluation through concept-based subgrouping. We validate that ConceptScope captures a wide range of visual concepts, including objects, textures, backgrounds, facial attributes, emotions, and actions, through comparisons with annotated datasets. Furthermore, we show that concept activations produce spatial attributions that align with semantically meaningful image regions. ConceptScope reliably detects known biases (e.g., background bias in Waterbirds) and uncovers previously unannotated ones (e.g, co-occurring objects in ImageNet), offering a practical tool for dataset auditing and model diagnostics.

Optimization · Optimization and Learning under Uncertainty

Han Wang, Chao Ning

Conformal Prediction (CP) is a powerful statistical machine learning tool to construct uncertainty sets with coverage guarantees, which has fueled its extensive adoption in generating prediction regions for decision-making tasks, e.g., Trajectory Optimization (TO) in uncertain environments. However, existing methods predominantly employ a sequential scheme, where decisions rely unidirectionally on the prediction regions, and consequently the information from decision-making fails to be fed back to instruct CP. In this paper, we propose a novel Feedback-Based CP (Fb-CP) framework for shrinking-horizon TO with a joint risk constraint over the entire mission time. Specifically, a CP-based posterior risk calculation method is developed by fully leveraging the realized trajectories to adjust the posterior allowable risk, which is then allocated to future times to update prediction regions. In this way, the information in the realized trajectories is continuously fed back to the CP, enabling attractive feedback-based adjustments of the prediction regions and a provable online improvement in trajectory performance. Furthermore, we theoretically prove that such adjustments consistently maintain the coverage guarantees of the prediction regions, thereby ensuring provable safety. Additionally, we develop a decision-focused iterative risk allocation algorithm with theoretical convergence analysis for allocating the posterior allowable risk which closely aligns with Fb-CP. Furthermore, we extend the proposed method to handle distribution shift. The effectiveness and superiority of the proposed method are demonstrated through benchmark experiments.

Optimization · Large Scale, Parallel and Distributed

Dandan Liang, Jianing Zhang, Evan Chen, Zhe Li, Rui Li, Haibo Yang

Split Federated Learning (SFL) enables scalable training on edge devices by combining the parallelism of Federated Learning (FL) with the computational offloading of Split Learning (SL). Despite its great success, SFL suffers significantly from the well-known straggler issue in distributed learning systems. This problem is exacerbated by the dependency between Split Server and clients: the Split Server side model update relies on receiving activations from clients. Such synchronization requirement introduces significant time latency, making straggler a critical bottleneck to the scalability and efficiency of the system. To mitigate this problem, we propose *MU-SplitFed*, a straggler-resilient SFL algorithm that decouples training progress from straggler delays via a simple yet effective unbalanced update mechanism. By enabling the server to perform $\tau$ local updates per client round, *MU-SplitFed* achieves convergence rate $\mathcal{O}(\sqrt{d/(\tau T)})$, showing a linear reduction in communication round by a factor of $\tau$. Experiments demonstrate that *MU-SplitFed* consistently outperforms baseline methods with the presence of stragglers and effectively mitigates their impact through adaptive tuning of $\tau$.

Deep Learning · Theory

Ting Han, Linara Adilova, Henning Petzka, Jens Kleesiek, Michael Kamp

Neural collapse, i.e., the emergence of highly symmetric, class-wise clustered representations, is frequently observed in deep networks and is often assumed to reflect or enable generalization. In parallel, flatness of the loss landscape has been theoretically and empirically linked to generalization. Yet, the causal role of either phenomenon remains unclear: Are they prerequisites for generalization, or merely by-products of training dynamics? We disentangle these questions using grokking, a training regime in which memorization precedes generalization, allowing us to temporally separate generalization from training dynamics and we find that while both neural collapse and relative flatness emerge near the onset of generalization, only flatness consistently predicts it. Models encouraged to collapse or prevented from collapsing generalize equally well, whereas models regularized away from flat solutions exhibit delayed generalization, resembling grokking, even in architectures and datasets where it does not typically occur. Furthermore, we show theoretically that neural collapse leads to relative flatness under classical assumptions, explaining their empirical co-occurrence. Our results support the view that relative flatness is a potentially necessary and more fundamental property for generalization, and demonstrate how grokking can serve as a powerful probe for isolating its geometric underpinnings.

General Machine Learning · Transfer, Multitask and Meta-learning

Yan-Shuo Liang, Jia-Rui Chen, Wu-Jun Li

Continual learning (CL), which requires the model to learn multiple tasks sequentially, is crucial for large language models (LLMs). Recently, low-rank adaptation (LoRA), one of the most representative parameter-efficient fine-tuning (PEFT) methods, has gained increasing attention in CL of LLMs. However, most existing CL methods based on LoRA typically expand a new LoRA branch to learn each new task and force the new and old LoRA branches to influence old tasks equally, potentially leading to forgetting. In this work, we propose a new method, called gated integration of low-rank adaptation (GainLoRA), for CL of LLMs. GainLoRA expands a new LoRA branch for each new task and introduces gating modules to integrate the new and old LoRA branches. Furthermore, GainLoRA leverages the new gating module to minimize the influence from the new LoRA branch to old tasks, effectively mitigating forgetting and improving the model's overall performance. Experimental results on CL benchmarks demonstrate that GainLoRA outperforms existing state-of-the-art methods.

Computer Vision · Vision Models & Multimodal

Insu Lee, Wooje Park, Jaeyun Jang, Minyoung Noh, Kyuhong Shim, Byonghyo Shim

Large vision-language models (LVLMs) are increasingly deployed in interactive applications such as virtual and augmented reality, where a first-person (egocentric) view captured by head-mounted cameras serves as key input. While this view offers fine-grained cues about user attention and hand-object interactions, its narrow field of view and lack of global context often lead to failures on spatially or contextually demanding queries. To address this, we introduce a framework that augments egocentric inputs with third-person (exocentric) views, providing complementary information such as global scene layout and object visibility to LVLMs. We present E3VQA, the first benchmark for multi-view question answering with 4K high-quality question-answer pairs grounded in synchronized ego-exo image pairs. Additionally, we propose M3CoT, a training-free prompting technique that constructs a unified scene representation by integrating scene graphs from three complementary perspectives. M3CoT enables LVLMs to reason more effectively across views, yielding consistent performance gains (4.84\% for GPT-4o and 5.94\% for Gemini 2.0 Flash) over a recent CoT baseline. Our extensive evaluation reveals key strengths and limitations of LVLMs in multi-view reasoning and highlights the value of leveraging both egocentric and exocentric inputs. The dataset and source code are available at [https://github.com/Leeinsu1/Towards-Comprehensive-Scene-Understanding](https://github.com/Leeinsu1/Towards-Comprehensive-Scene-Understanding).

Applications · Everything Else

Xuhui Liao, qiyu wang, Zhiqiang Liang, Liwei Xiao, Junjie Chen

Inverse protein folding addresses the challenge of designing amino acid sequences that fold into a predetermined tertiary structure, bridging geometric and evolutionary constraints to advance protein engineering. Inspired by the pivotal role of multiple sequence alignments (MSAs) in structure prediction models like AlphaFold, we hypothesize that structural alignments can provide an informative prior for inverse folding. In this study, we introduce DualMPNN, a dual-stream message passing neural network that leverages structurally homologous templates to guide amino acid sequence design of predefined query structures. DualMPNN processes the query and template proteins via two interactive branches, coupled through alignment-aware cross-stream attention mechanisms that enable exchange of geometric and co-evolutionary signals. Comprehensive evaluations across on CATH 4.2, TS50 and T500 benchmarks demonstrate DualMPNN achieves state-of-the-art recovery rates of 65.51\%, 70.99\%, and 70.37\%, significantly outperforming base model ProteinMPNN by 15.64\%, 16.56\%, 12.29\%, respectively. Further template quality analysis and structural foldability assessment underscore the value of structural alignment priors for protein design.

Deep Learning · Generative Models and Autoencoders

Florian Sestak, Artur Toshev, Andreas Fürst, Günter Klambauer, Andreas Mayr, Johannes Brandstetter

Generative models are spearheading recent progress in deep learning, showcasing strong promise for trajectory sampling in dynamical systems as well. However, whereas latent space modeling paradigms have transformed image and video generation, similar approaches are more difficult for most dynamical systems. Such systems -- from chemical molecule structures to collective human behavior -- are described by interactions of entities, making them inherently linked to connectivity patterns, entity conservation, and the traceability of entities over time. Our approach, LaM-SLidE (Latent Space Modeling of Spatial Dynamical Systems via Linked Entities), bridges the gap between: (1) keeping the traceability of individual entities in a latent system representation, and (2) leveraging the efficiency and scalability of recent advances in image and video generation, where pre-trained encoder and decoder enable generative modeling directly in latent space. The core idea of LaM-SLidE is the introduction of identifier representations (IDs) that enable the retrieval of entity properties and entity composition from latent system representations, thus fostering traceability. Experimentally, across different domains, we show that LaM-SLidE performs favorably in terms of speed, accuracy, and generalizability. Code is available at https://github.com/ml-jku/LaM-SLidE.

Applications · Neuroscience, Cognitive Science

Francesco Innocenti, El Mehdi Achour, Christopher L Buckley

The biological implausibility of backpropagation (BP) has motivated many alternative, brain-inspired algorithms that attempt to rely only on local information, such as predictive coding (PC) and equilibrium propagation. However, these algorithms have notoriously struggled to train very deep networks, preventing them from competing with BP in large-scale settings. Indeed, scaling PC networks (PCNs) has recently been posed as a challenge for the community (Pinchetti et al., 2024). Here, we show that 100+ layer PCNs can be trained reliably using a Depth-$\mu$P parameterisation (Yang et al., 2023; Bordelon et al., 2023) which we call "$\mu$PC". By analysing the scaling behaviour of PCNs, we reveal several pathologies that make standard PCNs difficult to train at large depths. We then show that, despite addressing only some of these instabilities, $\mu$PC allows stable training of very deep (up to 128-layer) residual networks on simple classification tasks with competitive performance and little tuning compared to current benchmarks. Moreover, $\mu$PC enables zero-shot transfer of both weight and activity learning rates across widths and depths. Our results serve as a first step towards scaling PC to more complex architectures and have implications for other local algorithms. Code for $\mu$PC is made available as part of a JAX library for PCNs.

General Machine Learning · Representation Learning

Han-Jia Ye, Si-Yang Liu, Wei-Lun (Harry) Chao

Tabular datasets are inherently heterogeneous, presenting significant challenges for developing pre-trained foundation models. The recently introduced transformer-based Tabular Prior-data Fitted Network v2 (TabPFN v2) achieves unprecedented *in-context learning* performance across diverse downstream datasets, marking a pivotal advancement in tabular foundation models. In this paper, we take a closer look at TabPFN v2 to examine how it effectively handles heterogeneity and achieves high predictive accuracy, and to explore how its limitations in high-dimensional, many-category, and large-scale tasks can be mitigated. We find that TabPFN v2 can infer attribute relationships even when provided with randomized attribute token inputs, eliminating the need to explicitly learn dataset-specific attribute embeddings to address heterogeneity. We further show that TabPFN v2 can be transformed into a feature extractor, revealing its ability to construct a highly separable feature space for accurate predictions. Lastly, we demonstrate that TabPFN v2's limitations can be addressed through a test-time divide-and-conquer strategy, enabling scalable inference without requiring re-training. By uncovering the mechanisms behind TabPFN v2's success and introducing strategies to extend its applicability, this study offers key insights into the design of future tabular foundation models.

Deep Learning · Theory

Nolan Dey, Bin Zhang, Lorenzo Noci, Mufan Li, Blake Bordelon, Shane Bergsma, Cengiz Pehlevan, Boris Hanin, Joel Hestness

We study compute efficiency of LLM training when using different parameterizations, i.e., rules for adjusting model and optimizer hyperparameters (HPs) as model size changes. Some parameterizations fail to transfer optimal base HPs (such as learning rate) across changes in model depth, requiring practitioners to either re-tune these HPs as they scale up (expensive), or accept sub-optimal training when re-tuning is prohibitive. Even when they achieve HP transfer, we develop theory to show parameterizations may still exist in the lazy learning regime where layers learn only features close to their linearization, preventing effective use of depth and nonlinearity. Finally, we identify and adopt the parameterization we call CompleteP that achieves both depth-wise HP transfer and non-lazy learning in all layers. CompleteP enables a wider range of model width/depth ratios to remain compute-efficient, unlocking shapes better suited for different hardware settings and operational contexts. Moreover, CompleteP enables 12-34% compute efficiency improvements over the prior state-of-the-art. All experiments were run on Cerebras CS-3 systems. A minimal implementation is available at https://github.com/EleutherAI/nanoGPT-mup/tree/completep.

Reinforcement Learning · Multi-agent

Tzu-Han Hsu, Arshia Rafieioskouei, Borzoo Bonakdarpour

Reward shaping in multi-agent reinforcement learning (MARL) for complex tasks remains a significant challenge. Existing approaches often fail to find optimal solutions or cannot efficiently handle such tasks. We propose HYPRL, a specification-guided reinforcement learning framework that learns control policies w.r.t. hyperproperties expressed in HyperLTL. Hyperproperties constitute a powerful formalism for specifying objectives and constraints over sets of execution traces across agents. To learn policies that maximize the satisfaction of a HyperLTL formula $\varphi$, we apply Skolemization to manage quantifier alternations and define quantitative robustness functions to shape rewards over execution traces of a Markov decision process with unknown transitions. A suitable RL algorithm is then used to learn policies that collectively maximize the expected reward and, consequently, increase the probability of satisfying $\varphi$. We evaluate HYPRL on a diverse set of benchmarks, including safety-aware planning, Deep Sea Treasure, and the Post Correspondence Problem. We also compare with specification-driven baselines to demonstrate the effectiveness and efficiency of HYPRL.

Deep Learning · Everything Else

Ahmad Bdeir, Johannes Burchert, Lars Schmidt-Thieme, Niels Landwehr

Hyperbolic deep learning has become a growing research direction in computer vision due to the unique properties afforded by the alternate embedding space. The negative curvature and exponentially growing distance metric provide a natural framework for capturing hierarchical relationships between datapoints and allowing for finer separability between their embeddings. However, current hyperbolic learning approaches are still prone to overfitting, computationally expensive, and prone to instability, especially when attempting to learn the manifold curvature to adapt to tasks and different datasets. To address these issues, our paper presents a derivation for Riemannian AdamW that helps increase hyperbolic generalization ability. For improved stability, we introduce a novel fine-tunable hyperbolic scaling approach to constrain hyperbolic embeddings and reduce approximation errors. Using this along with our curvature-aware learning schema for Riemannian Optimizers enables the combination of curvature and non-trivialized hyperbolic parameter learning. Our approach demonstrates consistent performance improvements across Computer Vision, EEG classification, and hierarchical metric learning tasks while greatly reducing runtime.

Theory · Learning Theory

Ruixin Guo, Ruoming Jin, Xinyu Li, Yang Zhou

Linear Autoencoders (LAEs) have shown strong performance in state-of-the-art recommender systems. However, this success remains largely empirical, with limited theoretical understanding. In this paper, we investigate the generalizability -- a theoretical measure of model performance in statistical learning -- of multivariate linear regression and LAEs. We first propose a PAC-Bayes bound for multivariate linear regression, extending the earlier bound for single-output linear regression by Shalaeva et al., and establish sufficient conditions for its convergence. We then show that LAEs, when evaluated under a relaxed mean squared error, can be interpreted as constrained multivariate linear regression models on bounded data, to which our bound adapts. Furthermore, we develop theoretical methods to improve the computational efficiency of optimizing the LAE bound, enabling its practical evaluation on large models and real-world datasets. Experimental results demonstrate that our bound is tight and correlates well with practical ranking metrics such as Recall@K and NDCG@K.

Applications

Shuguang Wang, Qian Zhou, Kui Wu, Dapeng Wu, Wei-Bin Lee, Jianping Wang

Safety validation, which assesses the safety of an autonomous system's motion planning decisions, is critical for the safe deployment of autonomous vehicles. Existing input validation techniques from other machine learning domains, such as image classification, face unique challenges in motion planning due to its contextual properties, including complex inputs and one-to-many mapping. Furthermore, current output validation methods in autonomous driving primarily focus on open-loop trajectory prediction, which is ill-suited for the closed-loop nature of motion planning. We introduce REDOUBT, the first systematic safety validation framework for autonomous vehicle motion planning that employs a duo mechanism, simultaneously inspecting input distributions and output uncertainty. REDOUBT identifies previously overlooked unsafe modes arising from the interplay of In-Distribution/Out-of-Distribution (OOD) scenarios and certain/uncertain planning decisions. We develop specialized solutions for both OOD detection via latent flow matching and decision uncertainty estimation via an energy-based approach. Our extensive experiments demonstrate that both modules outperform existing approaches, under both open-loop and closed-loop evaluation settings. Our codes are available at: https://github.com/sgNicola/Redoubt.

Optimization

Risheng Liu, Zhu Liu, Weihao Mao, Wei Yao, Jin Zhang

Adversarial learning is a widely used paradigm in machine learning, often formulated as a min-max optimization problem where the inner maximization imposes adversarial constraints to guide the outer learner toward more robust solutions. This framework underlies methods such as Sharpness-Aware Minimization (SAM) and Generative Adversarial Networks (GANs). However, traditional gradient-based approaches to such problems often face challenges in balancing accuracy and efficiency due to second-order complexities. In this paper, we propose a bilevel optimization framework that reformulates these adversarial learning problems by leveraging the tractability of the lower-level problem. The bilevel framework introduces no additional complexity and enables the use of advanced bilevel tools. We further develop a provably convergent single-loop stochastic algorithm that effectively balances learning accuracy and computational cost. Extensive experiments show that our method improves generation quality in terms of FID and JS scores for GANs, and consistently achieves higher accuracy for SAM under label noise and across various backbones, while promoting flatter loss landscapes. Overall, this work provides a practical and theoretically grounded framework for solving adversarial learning tasks through bilevel optimization.

Optimization · Stochastic & Convex Optimization

Ran Levinstein, Amit Attia, Matan Schliserman, Uri Sherman, Daniel Soudry, Tomer Koren, Itay Evron

We study realizable continual linear regression under random task orderings, a common setting for developing continual learning theory. In this setup, the worst-case expected loss after $k$ learning iterations admits a lower bound of $\Omega(1/k)$. However, prior work using an unregularized scheme has only established an upper bound of $O(1/k^{1/4})$, leaving a significant gap. Our paper proves that this gap can be narrowed, or even closed, using two frequently used regularization schemes: (1) explicit isotropic $\ell_2$ regularization, and (2) implicit regularization via finite step budgets. We show that these approaches, which are used in practice to mitigate forgetting, reduce to stochastic gradient descent (SGD) on carefully defined surrogate losses. Through this lens, we identify a fixed regularization strength that yields a near-optimal rate of $O(\log k / k)$. Formalizing and analyzing a generalized variant of SGD for time-varying functions, we derive an increasing regularization strength schedule that provably achieves an optimal rate of $O(1/k)$. This suggests that schedules that increase the regularization coefficient or decrease the number of steps per task are beneficial, at least in the worst case.

Deep Learning · Algorithms

Dhruva Kashyap, Chaitanya Murti, Pranav K Nayak, Tanay Narshana, Chiranjib Bhattacharyya

Modifying well-trained models for purposes such as pruning or unlearning, without access to training data or the original loss function, is a challenging problem. While techniques exist for such modification, they often require training data, are computationally expensive, or are architecture-specific. To address this, we investigate the fundamental question of identifying components that are critical to the model’s predictive performance, without access to either gradients or the loss function, and with only distributional access such as synthetic data. We theoretically demonstrate that the global reconstruction error is linearly bounded by local reconstruction errors for Lipschitz-continuous networks such as CNNs and well-trained Transformers (which, contrary to existing literature, we find exhibit Lipschitz continuity). This motivates using the locally reconstructive behavior of component subsets to quantify their global importance, via a metric that we term *Subset Fidelity*. In the uncorrelated features setting, selecting individual components via their Subset Fidelity scores is optimal, which we use to propose **ModHiFi**, an algorithm for model modification that requires no training data or loss function access. **ModHiFi-P**, for structured pruning, achieves an 11% speedup over the current state of the art on ImageNet models and competitive performance on language models. **ModHiFi-U**, for classwise unlearning, achieves complete unlearning on CIFAR-10 without fine-tuning and demonstrates competitive performance on Swin Transformers.

Computer Vision · Vision Models & Multimodal

Manyi Yao, Bingbing Zhuang, Sparsh Garg, Amit Roy-Chowdhury, Christian Shelton, Manmohan Chandraker, Abhishek Aich

Grounding large language models (LLMs) in domain-specific tasks like post-hoc dash-cam driving video analysis is challenging due to their general-purpose training and lack of structured inductive biases. As vision is often the sole modality available for such analysis (i.e., no LiDAR, GPS, etc.), existing video-based vision-language models (V-VLMs) struggle with spatial reasoning, causal inference, and explainability of events in the input video. To this end, we introduce iFinder, a structured semantic grounding framework that decouples perception from reasoning by translating dash-cam videos into a hierarchical, interpretable data structure for LLMs. iFinder operates as a modular, training-free pipeline that employs pretrained vision models to extract critical cues—object pose, lane positions, and object trajectories—which are hierarchically organized into frame- and video-level structures. Combined with a three-block prompting strategy, it enables step-wise, grounded reasoning for the LLM to refine a peer V-VLM's outputs and provide accurate reasoning. Evaluations on four public dash-cam video benchmarks show that iFinder's proposed grounding with domain-specific cues—especially object orientation and global context—significantly outperforms end-to-end V-VLMs on four zero-shot driving benchmarks, with up to 39% gains in accident reasoning accuracy. By grounding LLMs with driving domain-specific representations, iFinder offers a zero-shot, interpretable, and reliable alternative to end-to-end V-VLMs for post-hoc driving video understanding.

Deep Learning · Theory

Licong Lin, Song Mei

Contrastive learning---a modern approach to extract useful representations from unlabeled data by training models to distinguish similar samples from dissimilar ones---has driven significant progress in foundation models. In this work, we develop a new theoretical framework for analyzing data augmentation-based contrastive learning, with a focus on SimCLR as a representative example. Our approach is based on the concept of \emph{approximate sufficient statistics}, which we extend beyond its original definition in~\cite{oko2025statistical} for contrastive language-image pretraining (CLIP) using KL-divergence. We generalize it to equivalent forms and general $f$-divergences, and show that minimizing SimCLR and other contrastive losses yields encoders that are approximately sufficient. Furthermore, we demonstrate that these near-sufficient encoders can be effectively adapted to downstream regression and classification tasks, with performance depending on their sufficiency and the error induced by data augmentation in contrastive learning. Concrete examples in linear regression and topic classification are provided to illustrate the broad applicability of our results.