NeurIPS 2025 论文列表

This paper initiates the study of data-dependent regret bounds in constrained MAB settings. These are bounds that depend on the sequence of losses that characterize the problem instance. Thus, in principle they can be much smaller than classical $\widetilde{\mathcal{O}}(\sqrt{T})$ regret bounds, while being equivalent to them in the worst case. Despite this, data-dependent regret bounds have been completely overlooked in constrained MABs. The goal of this paper is to answer the question: Can data-dependent regret bounds be derived in the presence of constraints? We provide an affirmative answer in constrained MABs with adversarial losses and stochastic constraints. Specifically, our main focus is on the most challenging and natural settings with hard constraints, where the learner must ensure that the constraints are always satisfied with high probability. We design an algorithm with a regret bound consisting of two data-dependent terms. The first one captures the difficulty of satisfying the constraints, while the second one encodes the complexity of learning independently of their presence. We also prove a lower bound showing that these two terms are not artifacts of our specific approach and analysis, but rather the fundamental components that inherently characterize the problem complexity. Finally, in designing our algorithm, we also derive some novel results in the related (and easier) soft constraints settings, which may be of independent interest.

Large foundation models are typically trained on data from multiple domains, with the data mixture--the proportion of each domain used--playing a critical role in model performance. The standard approach to selecting this mixture relies on trial and error, which becomes impractical for large-scale pretraining. We propose a systematic method to determine the optimal data mixture for any target domain using scaling laws. Our approach accurately predicts the loss of a model of size $N$ trained with $D$ tokens and a specific domain weight vector $h$. We validate the universality of these scaling laws by demonstrating their predictive power in three distinct and large-scale settings: large language model (LLM), native multimodal model (NMM), and large vision models (LVM) pretraining. We further show that these scaling laws can extrapolate to new data mixtures and across scales: their parameters can be accurately estimated using a few small-scale training runs, and used to estimate the performance at larger scales and unseen domain weights. The scaling laws allow to derive the optimal domain weights for any target domain under a given training budget ($N$,$D$), providing a principled alternative to costly trial-and-error methods.

The quality of foundation models depends heavily on their training data. Consequently, great efforts have been put into dataset curation. Yet most approaches rely on manual tuning of coarse-grained mixtures of large buckets of data, or filtering by hand-crafted heuristics. An approach that is ultimately more scalable (let alone more satisfying) is to \emph{learn} which data is actually valuable for training. This type of meta-learning could allow more sophisticated, fine-grained, and effective curation. Our proposed \emph{DataRater} is an instance of this idea. It estimates the value of training on any particular data point. This is done by meta-learning using `meta-gradients', with the objective of improving training efficiency on held out data. In extensive experiments across a range of model scales and datasets, we find that using our DataRater to filter data is highly effective, resulting in significantly improved compute efficiency.

Reinforcement learning (RL) has become the dominant paradigm for improving the performance of language models on complex reasoning tasks. Despite the substantial empirical gains demonstrated by RL-based training methods like GRPO, a granular understanding of why and how RL enhances performance is still lacking. To bridge this gap, we introduce SPARKLE, a fine-grained analytic framework to dissect the effects of RL across three key dimensions: (1) plan following and execution, (2) knowledge integration, and (3) chain of subproblems. Using this framework, we gain insights beyond mere accuracy. For instance, providing models with explicit human-crafted, step-by-step plans can surprisingly degrade performance on the most challenging benchmarks, yet RL-tuned models exhibit greater robustness, experiencing markedly smaller performance drops than base or SFT models. This suggests that RL may not primarily enhance the execution of external plans but rather empower models to formulate and follow internal strategies better suited to their reasoning processes. Conversely, we observe that RL enhances models' ability to integrate provided knowledge into their reasoning process, yielding consistent gains across diverse tasks. Finally, we study whether difficult problems---those yielding no RL signals and mixed-quality reasoning traces---can still be effectively used for training. We introduce SparkleRL-PSS, a multi-stage RL pipeline that reuses hard problems with partial step scaffolding, guiding exploration effectively without additional data generation. Together, our findings provide a principled foundation for understanding how RL shapes model behavior, offering practical insights for building more adaptive, data-efficient, and interpretable RL pipelines for reasoning tasks. Our code, data, and checkpoints are available at: https://sparkle-reasoning.github.io/.

Federated Learning (FL) faces challenges due to data heterogeneity, which limits the global model’s performance across diverse client distributions. Personalized Federated Learning (PFL) addresses this by enabling each client to process an individual model adapted to its local distribution. Many existing methods assume that certain global model parameters are difficult to train effectively in a collaborative manner under heterogeneous data. Consequently, they localize or fine-tune these parameters to obtain personalized models. In this paper, we reveal that both the feature extractor and classifier of the global model are inherently strong, and the primary cause of its suboptimal performance is the mismatch between local features and the global classifier. Although existing methods alleviate this mismatch to some extent and improve performance, we find that they either (1) fail to fully resolve the mismatch while degrading the feature extractor, or (2) address the mismatch only post-training, allowing it to persist during training. This increases inter-client gradient divergence, hinders model aggregation, and ultimately leaves the feature extractor suboptimal for client data. To address this issue, we propose FedPFT, a novel framework that resolves the mismatch during training using personalized prompts. These prompts, along with local features, are processed by a shared self-attention-based transformation module, ensuring alignment with the global classifier. Additionally, this prompt-driven approach offers strong flexibility, enabling task-specific prompts to incorporate additional training objectives (\eg, contrastive learning) to further enhance the feature extractor. Extensive experiments show that FedPFT outperforms state-of-the-art methods by up to 5.07%, with further gains of up to 7.08% when collaborative contrastive learning is incorporated.

The rapid progress of navigation, manipulation, and vision models has made mobile manipulators capable in many specialized tasks. However, the open-world mobile manipulation (OWMM) task remains a challenge due to the need for generalization to open-ended instructions and environments, as well as the systematic complexity to integrate high-level decision making with low-level robot control based on both global scene understanding and current agent state. To address this complexity, we propose a novel multi-modal agent architecture that maintains multi-view scene frames and agent states for decision-making and controls the robot by function calling. A second challenge is the hallucination from domain shift. To enhance the agent performance, we further introduce an agentic data synthesis pipeline for the OWMM task to adapt the VLM model to our task domain with instruction fine-tuning. We highlight our fine-tuned OWMM-VLM as the first dedicated foundation model for mobile manipulators with global scene understanding, robot state tracking, and multi-modal action generation in a unified model. Through experiments, we demonstrate that our model achieves SOTA performance compared to other foundation models including GPT-4o and strong zero-shot generalization in real world. The project page is at https://hhyhrhy.github.io/owmm-agent-project.

Agents based on large language models (LLMs) for machine learning engineering (MLE) can automatically implement ML models via code generation. However, existing approaches to build such agents often rely heavily on inherent LLM knowledge and employ coarse exploration strategies that modify the entire code structure at once. This limits their ability to select effective task-specific models and perform deep exploration within specific components, such as experimenting extensively with feature engineering options. To overcome these, we propose MLE-STAR, a novel approach to build MLE agents. MLE-STAR first leverages external knowledge by using a search engine to retrieve effective models from the web, forming an initial solution, then iteratively refines it by exploring various strategies targeting specific ML components. This exploration is guided by ablation studies analyzing the impact of individual code blocks. Furthermore, we introduce a novel ensembling method using an effective strategy suggested by MLE-STAR. Our experimental results show that MLE-STAR achieves medals in 64% of the Kaggle competitions on the MLE-bench, significantly outperforming the best alternative.

Existing large language models (LLMs) face challenges of following complex instructions, especially when multiple constraints are present and organized in paralleling, chaining, and branching structures. One intuitive solution, namely chain-of-thought (CoT), is expected to universally improve capabilities of LLMs. However, we find that the vanilla CoT exerts a negative impact on performance due to its superficial reasoning pattern of simply paraphrasing the instructions. It fails to peel back the compositions of constraints for identifying their relationship across hierarchies of types and dimensions. To this end, we propose RAIF, a systematic method to boost LLMs in dealing with complex instructions via incentivizing reasoning for test-time compute scaling. First, we stem from the decomposition of complex instructions under existing taxonomies and propose a reproducible data acquisition method. Second, we exploit reinforcement learning (RL) with verifiable rule-centric reward signals to cultivate reasoning specifically for instruction following. We address the shallow, non-essential nature of reasoning under complex instructions via sample-wise contrast for superior CoT enforcement. We also exploit behavior cloning of experts to facilitate steady distribution shift from fast-thinking LLMs to skillful reasoners. Extensive evaluations on seven comprehensive benchmarks confirm the validity of the proposed method, where a 1.5B LLM achieves 11.74% gains with performance comparable to a 8B LLM. Evaluation on OOD constraints also confirms the generalizability of our RAIF.

We consider the problem of federated learning (FL) with graph-structured data distributed across multiple clients. In particular, we address the common scenario of interconnected subgraphs, where interconnections between clients significantly influence the learning process. Existing approaches suffer from critical limitations, either requiring the exchange of sensitive node embeddings, thereby posing privacy risks, or relying on computationally-intensive steps, which hinders scalability. To tackle these challenges, we propose FedLap, a novel framework that leverages global structure information via Laplacian smoothing in the spectral domain to effectively capture inter-node dependencies while ensuring privacy and scalability. We provide a formal analysis of the privacy of FedLap, demonstrating that it preserves privacy. Notably, FedLap is the first subgraph FL scheme with strong privacy guarantees. Extensive experiments on benchmark datasets demonstrate that the proposed method achieves competitive or superior utility compared to existing techniques.

Model pruning has gained traction as a promising defense strategy against backdoor attacks in deep learning. However, existing pruning-based approaches often fall short in accurately identifying and removing the specific parameters responsible for inducing backdoor behaviors. Despite the dominance of fine-tuning-based defenses in recent literature, largely due to their superior performance, pruning remains a compelling alternative, offering greater interpretability and improved robustness in low-data regimes. In this paper, we propose a novel pruning approach featuring a learned \emph{selection} mechanism to identify parameters critical to both main and backdoor tasks, along with an \emph{invertible} pruning mask designed to simultaneously achieve two complementary goals: eliminating the backdoor task while preserving it through the inverse mask. We formulate this as a bi-level optimization problem that jointly learns selection variables, a sparse invertible mask, and sample-specific backdoor perturbations derived from clean data. The inner problem synthesizes candidate triggers using the inverse mask, while the outer problem refines the mask to suppress backdoor behavior without impairing clean-task accuracy. Extensive experiments demonstrate that our approach outperforms existing pruning-based backdoor mitigation approaches, maintains strong performance under limited data conditions, and achieves competitive results compared to state-of-the-art fine-tuning approaches. Notably, the proposed approach is particularly effective in restoring correct predictions for compromised samples after successful backdoor mitigation.

Recent advances in large reasoning models (LRMs) demonstrate that sophisticated behaviors such as multi-step reasoning and self-reflection can emerge via reinforcement learning with verifiable rewards~(RLVR). However, existing RLVR approaches are inherently ``on-policy'', limiting learning to a model's own outputs and failing to acquire reasoning abilities beyond its initial capabilities. To address this issue, we introduce LUFFY (Learning to reason Under oFF-policY guidance), a framework that augments RLVR with off-policy reasoning traces. LUFFY dynamically balances imitation and exploration by combining off-policy demonstrations with on-policy rollouts during training. Specifically, LUFFY combines the Mixed-Policy GRPO framework, which has a theoretically guaranteed convergence rate, alongside policy shaping via regularized importance sampling to avoid superficial and rigid imitation during mixed-policy training. Compared with previous RLVR methods, LUFFY achieves an over +6.4 average gain across six math benchmarks and an advantage of over +6.2 points in out-of-distribution tasks. Most significantly, we show that LUFFY successfully trains weak models in scenarios where on-policy RLVR completely fails. These results provide compelling evidence that LUFFY transcends the fundamental limitations of on-policy RLVR and demonstrates the great potential of utilizing off-policy guidance in RLVR.

Vision-Language Navigation is a critical task for developing embodied agents that can follow natural language instructions to navigate in complex real-world environments. Recent advances by finetuning large pretrained models have significantly improved generalization and instruction grounding compared to traditional approaches. However, the role of reasoning strategies in navigation—an action-centric, long-horizon task—remains underexplored, despite Chain-of-Thought reasoning's demonstrated success in static tasks like question answering and visual reasoning. To address this gap, we conduct the first systematic evaluation of reasoning strategies for VLN, including No-Think (direct action prediction), Pre-Think (reason before action), and Post-Think (reason after action). Surprisingly, our findings reveal the Inference-time Reasoning Collaps issue, where inference-time reasoning degrades navigation accuracy, highlighting the challenges of integrating reasoning into VLN. Based on this insight, we propose Aux-Think, a framework that trains models to internalize structured reasoning patterns through CoT supervision during training, while preserving No-Think inference for efficient action prediction. To support this framework, we release R2R-CoT-320k, a large-scale Chain-of-Thought annotated dataset. Empirically, Aux-Think significantly reduces training effort without compromising performance.

Spatio-temporal prediction plays a crucial role in intelligent transportation, weather forecasting, and urban planning. While integrating multi-modal data has shown potential for enhancing prediction accuracy, key challenges persist: (i) inadequate fusion of multi-modal information, (ii) confounding factors that obscure causal relations, and (iii) high computational complexity of prediction models. To address these challenges, we propose E$^2$-CSTP, an Effective and Efficient Causal multi-modal Spatio-Temporal Prediction framework. E$^2$-CSTP leverages cross-modal attention and gating mechanisms to effectively integrate multi-modal data. Building on this, we design a dual-branch causal inference approach: the primary branch focuses on spatio-temporal prediction, while the auxiliary branch mitigates bias by modeling additional modalities and applying causal interventions to uncover true causal dependencies. To improve model efficiency, we integrate GCN with the Mamba architecture for accelerated spatio-temporal encoding. Extensive experiments on 4 real-world datasets show that E$^2$-CSTP significantly outperforms 9 state-of-the-art methods, achieving up to 9.66% improvements in accuracy as well as 17.37%-56.11% reductions in computational overhead.

Chain-of-Thought (CoT) has widely enhanced mathematical reasoning in Large Language Models (LLMs), but it still remains challenging for extending it to multimodal domains. Existing works either adopt a similar textual reasoning for image input, or seek to interleave visual signals into mathematical CoT. However, they face three key limitations for math problem-solving: *reliance on coarse-grained box-shaped image regions, limited perception of vision encoders on math content, and dependence on external capabilities for visual modification*. In this paper, we propose **MINT-CoT**, introducing **M**athematical **IN**terleaved **T**okens for **C**hain-**o**f-**T**hought visual reasoning. MINT-CoT adaptively interleaves relevant visual tokens into textual reasoning steps via an Interleave Token, which dynamically selects visual regions of any shapes within math figures. To empower this capability, we construct the MINT-CoT dataset, containing 54K mathematical problems aligning each reasoning step with visual regions at the token level, accompanied by a rigorous data generation pipeline. We further present a three-stage MINT-CoT training strategy, progressively combining text-only CoT SFT, interleaved CoT SFT, and interleaved CoT RL, which derives our MINT-CoT-7B model. Extensive experiments demonstrate the effectiveness of our method for effective visual interleaved reasoning in mathematical domains, where MINT-CoT-7B outperforms the baseline model by +34.08% on MathVista and +28.78% on GeoQA, respectively.

Pre-trained language models represented by the Transformer have been proven to possess strong base capabilities, and the representative self-attention mechanism in the Transformer has become a classic in sequence modeling architectures. Different from the work of proposing sequence modeling architecture to improve the efficiency of attention mechanism, this work focuses on the impact of sequence modeling architectures on base capabilities. Specifically, our concern is: How exactly do sequence modeling architectures affect the base capabilities of pre-trained language models? In this work, we first point out that the mixed domain pre-training setting commonly adopted in existing architecture design works fails to adequately reveal the differences in base capabilities among various architectures. To address this, we propose a limited domain pre-training setting with out-of-distribution testing, which successfully uncovers significant differences in base capabilities among architectures at an early stage. Next, we analyze the base capabilities of stateful sequence modeling architectures, and find that they exhibit significant degradation in base capabilities compared to the Transformer. Then, through a series of architecture component analysis, we summarize a key architecture design principle: A sequence modeling architecture need possess full-sequence arbitrary selection capability to avoid degradation in base capabilities. Finally, we empirically validate this principle using an extremely simple Top-1 element selection architecture and further generalize it to a more practical Top-1 chunk selection architecture. Experimental results demonstrate our proposed sequence modeling architecture design principle and suggest that our work can serve as a valuable reference for future architecture improvements and novel designs.

Anomaly detection is a crucial task in data mining, focusing on identifying data points that deviate significantly from the main patterns in the data. This paper introduces Anomaly Detection by an Ensemble of Random Pairs of Hyperspheres (ADERH), a new isolation-based technique leveraging two key observations: (i) anomalies are comparatively rare, and (ii) they typically deviate more strongly from general patterns than normal data points. Drawing on a delta-separation argument, ADERH constructs an ensemble of multi-scale hyperspheres built upon randomly paired data points to identify anomalies. To address inevitable overlaps between anomalous and normal regions in the feature space, ADERH integrates two complementary concepts: Pitch, which highlights points near hypersphere boundaries, and NDensity, which down-weights hyperspheres centered on sparse (and often anomalous) regions. By averaging these local, density-adjusted ``isolation'' indicators across many random subsets, ADERH yields robust anomaly scores that clearly separate normal from abnormal samples. Extensive experiments on diverse real-world datasets show that ADERH consistently outperforms state-of-the-art methods while maintaining linear runtime scalability and stable performance across varying hyperparameter settings.

Gradient-based optimization methods have shown remarkable empirical success, yet their theoretical generalization properties remain only partially understood. In this paper, we establish a generalization bound for gradient flow that aligns with the classical Rademacher complexity bounds for kernel methods—specifically those based on the RKHS norm and kernel trace—through a data-dependent kernel called the loss path kernel (LPK). Unlike static kernels such as NTK, the LPK captures the entire training trajectory, adapting to both data and optimization dynamics, leading to tighter and more informative generalization guarantees. Moreover, the bound highlights how the norm of the training loss gradients along the optimization trajectory influences the final generalization performance. The key technical ingredients in our proof combine stability analysis of gradient flow with uniform convergence via Rademacher complexity. Our bound recovers existing kernel regression bounds for overparameterized neural networks and shows the feature learning capability of neural networks compared to kernel methods. Numerical experiments on real-world datasets validate that our bounds correlate well with the true generalization gap.

This paper studies the *optimistic* variant of Fictitious Play for learning in two-player zero-sum games. While it is known that Optimistic FTRL -- a *regularized* algorithm with a bounded stepsize parameter -- obtains constant regret in this setting, we show for the first time that similar, optimal rates are also achievable *without* regularization: we prove for two-strategy games that Optimistic Fictitious Play (using *any* tiebreaking rule) obtains only *constant regret*, providing surprising new evidence on the ability of *non*-no-regret algorithms for fast learning in games. Our proof technique leverages a geometric view of Optimistic Fictitious Play in the dual space of payoff vectors, where we show a certain energy function of the iterates remains bounded over time. Additionally, we also prove a regret *lower bound* of $\Omega(\sqrt{T})$ for *Alternating* Fictitious Play. In the unregularized regime, this separates the ability of optimism and alternation in achieving $o(\sqrt{T})$ regret.

Zero-shot optimization aims to achieve both generalization and performance gains on solving previously unseen black-box optimization problems over SOTA methods without task-specific tuning. Pre-trained optimization models (POMs) address this challenge by learning a general mapping from task features to optimization strategies, enabling direct deployment on new tasks. In this paper, we identify three essential components that determine the effectiveness of POMs: (1) task feature modeling, which captures structural properties of optimization problems; (2) optimization strategy representation, which defines how new candidate solutions are generated; and (3) the feature-to-strategy mapping mechanism learned during pre-training. However, existing POMs often suffer from weak feature representations, rigid strategy modeling, and unstable training. To address these limitations, we propose EPOM, an enhanced framework for pre-trained optimization. EPOM enriches task representations using a cross-attention-based tokenizer, improves strategy diversity through deformable attention, and stabilizes training by replacing non-differentiable operations with a differentiable crossover mechanism. Together, these enhancements yield better generalization, faster convergence, and more reliable performance in zero-shot black-box optimization.