NeurIPS 2025 Papers

While recent advancements in generative modeling have significantly improved text-image alignment, some residual misalignment between text and image representations still remains. Some approaches address this issue by fine-tuning models in terms of preference optimization, etc., which require tailored datasets. Orthogonal to these methods, we revisit the challenge from the perspective of representation alignment—an approach that has gained popularity with the success of REPresentation Alignment (REPA). We first argue that conventional text-to-image (T2I) diffusion models, typically trained on paired image and text data (i.e., positive pairs) by minimizing score matching or flow matching losses, is suboptimal from the standpoint of representation alignment. Instead, a better alignment can be achieved through contrastive learning that leverages existing dataset as both positive and negative pairs. To enable efficient alignment with pretrained models, we propose SoftREPA—a lightweight contrastive fine-tuning strategy that leverages soft text tokens for representation alignment. This approach improves alignment with minimal computational overhead by adding fewer than 1M trainable parameters to the pretrained model. Our theoretical analysis demonstrates that our method explicitly increases the mutual information between text and image representations, leading to enhanced semantic consistency. Experimental results across text-to-image generation and text-guided image editing tasks validate the effectiveness of our approach in improving the semantic consistency of T2I generative models.

To enhance controllability in text-to-image generation, ControlNet introduces image-based control signals, while ControlNet++ improves pixel-level cycle consistency between generated images and the input control signal. To avoid the prohibitive cost of back-propagating through the sampling process, ControlNet++ optimizes only low-noise timesteps (e.g., $t < 200$) using a single-step approximation, which not only ignores the contribution of high-noise timesteps but also introduces additional approximation errors. A straightforward alternative for optimizing controllability across all timesteps is Direct Preference Optimization (DPO), a fine-tuning method that increases model preference for more controllable images ($I^{w}$) over less controllable ones ($I^{l}$). However, due to uncertainty in generative models, it is difficult to ensure that win--lose image pairs differ only in controllability while keeping other factors, such as image quality, fixed. To address this, we propose performing preference learning over control conditions rather than generated images. Specifically, we construct winning and losing control signals, $\mathbf{c}^{w}$ and $\mathbf{c}^{l}$, and train the model to prefer $\mathbf{c}^{w}$. This method, which we term \textit{Condition Preference Optimization} (CPO), eliminates confounding factors and yields a low-variance training objective. Our approach theoretically exhibits lower contrastive loss variance than DPO and empirically achieves superior results. Moreover, CPO requires less computation and storage for dataset curation. Extensive experiments show that CPO significantly improves controllability over the state-of-the-art ControlNet++ across multiple control types: over $10\%$ error rate reduction in segmentation, $70$--$80\%$ in human pose, and consistent $2$--$5\%$ reductions in edge and depth maps. The error rate is defined as the difference between the evaluated controllability and the oracle results. Our project is available \textcolor{blue}{\href{https://zonglinl.github.io/CPO_page}{here}}.

Recent studies have shown that agent-based systems leveraging large language models (LLMs) for key information retrieval and integration have emerged as a promising approach for long video understanding. However, these systems face two major challenges. First, they typically perform modeling and reasoning on individual frames, struggling to capture the temporal context of consecutive frames. Second, to reduce the cost of dense frame-level captioning, they adopt sparse frame sampling, which risks discarding crucial information. To overcome these limitations, we propose VideoLucy, a deep memory backtracking framework for long video understanding. Inspired by the human recollection process from coarse to fine, VideoLucy employs a hierarchical memory structure with progressive granularity. This structure explicitly defines the detail level and temporal scope of memory at different hierarchical depths. Through an agent-based iterative backtracking mechanism, VideoLucy systematically mines video-wide, question-relevant deep memories until sufficient information is gathered to provide a confident answer. This design enables effective temporal understanding of consecutive frames while preserving critical details. In addition, we introduce EgoMem, a new benchmark for long video understanding. EgoMem is designed to comprehensively evaluate a model's ability to understand complex events that unfold over time and capture fine-grained details in extremely long videos. Extensive experiments demonstrate the superiority of VideoLucy. Built on open-source models, VideoLucy significantly outperforms state-of-the-art methods on multiple long video understanding benchmarks, achieving performance even surpassing the latest proprietary models such as GPT-4o. Our code and dataset will be made publicly available.

Federated Learning (FL) has demonstrated a promising future in privacy-friendly collaboration but it faces the data heterogeneity problem. Knowledge Distillation (KD) can serve as an effective method to address this issue. However, challenges arise from the unreliability of existing distillation methods in multi-domain scenarios. Prevalent distillation solutions primarily aim to fit the distributions of the global model directly by minimizing forward Kullback-Leibler divergence (KLD). This results in significant bias when the outputs of the global model are multi-peaked, which indicates the unreliability of the distillation pathway. Meanwhile, cross-domain update conflicts can notably reduce the accuracy of the global model (teacher model) in certain domains, reflecting the unreliability of the teacher model in these domains. In this work, we propose DKDR (Dynamic Knowledge Distillation for Reliability in Federated Learning), which dynamically assigns weights to forward and reverse KLD based on knowledge discrepancies. This enables clients to fit the outputs from the teacher precisely. Moreover, we use knowledge decoupling to identify domain experts, thus clients can acquire reliable domain knowledge from experts. Empirical results from single-domain and multi-domain image classification tasks demonstrate the effectiveness of the proposed method and the efficiency of its key modules. The code is available at https://github.com/YueyangYuan/DKDR.

Tests of conditional independence (CI) underpin a number of important problems in machine learning and statistics, from causal discovery to evaluation of predictor fairness and out-of-distribution robustness. Shah and Peters (2020) showed that, contrary to the unconditional case, no universally finite-sample valid test can ever achieve nontrivial power. While informative, this result (based on “hiding” dependence) does not seem to explain the frequent practical failures observed with popular CI tests. We investigate the Kernel-based Conditional Independence (KCI) test – of which we show the Generalized Covariance Measure underlying many recent tests is _nearly_ a special case – and identify the major factors underlying its practical behavior. We highlight the key role of errors in the conditional mean embedding estimate for the Type I error, while pointing out the importance of selecting an appropriate conditioning kernel (not recognized in previous work) as being necessary for good test power but also tending to inflate Type I error.

Dynamic pricing with resource constraints is a critical challenge in online learning, requiring a delicate balance between exploring unknown demand patterns and exploiting known information to maximize revenue. We propose three tailored algorithms to address this problem across varying levels of prior knowledge: (1) a Boundary Attracted Re-solve Method for the full information setting, achieving logarithmic regret without the restrictive non-degeneracy condition; (2) an online learning algorithm for the no information setting, delivering an optimal $O(\sqrt{T})$ regret; and (3) an estimate-then-select re-solve algorithm for the informed price setting, leveraging machine-learned prices with known error bounds to bridge the gap between full and no information scenarios. Moreover, through numerical experiments, we demonstrate the robustness and practical applicability of our approaches. This work advances dynamic pricing by offering scalable solutions that adapt to diverse informational contexts while relaxing classical assumptions.

The integration of machine learning (ML) into the physical sciences is reshaping computational paradigms, offering the potential to accelerate demanding simulations such as computational fluid dynamics (CFD). Yet, persistent challenges in accuracy, generalization, and physical consistency hinder the practical deployment of ML models in scientific domains. To address these limitations and systematically benchmark progress, we organized the ML4CFD competition, centered on surrogate modeling for aerodynamic simulations over two-dimensional airfoils. The competition attracted over 240 teams, who were provided with a curated dataset generated via OpenFOAM and evaluated through a multi-criteria framework encompassing predictive accuracy, physical fidelity, computational efficiency, and out-of-distribution generalization. This retrospective analysis reviews the competition outcomes, highlighting several approaches that outperformed baselines under our global evaluation score. Notably, the top entry exceeded the performance of the original OpenFOAM solver on aggregate metrics, illustrating the promise of ML based surrogates to outperform traditional solvers under tailored criteria. However, this does not imply that the winning solution could replace the OpenFOAM solver or that it was overall superior, even for this specific task. Drawing from these results, we analyze the key design principles of top submissions, assess the robustness of our evaluation framework, and offer guidance for future scientific ML challenges.

Event cameras are bio-inspired sensors that capture intensity changes asynchronously with distinct advantages, such as high temporal resolution. Existing methods for event-based object/action recognition predominantly sample and convert event representation at every fixed temporal interval (or frequency). However, they are constrained to processing a limited number of event lengths and show poor frequency generalization, thus not fully leveraging the event's high temporal resolution. In this paper, we present our PASS framework, exhibiting superior capacity for spatiotemporal event modeling towards a larger number of event lengths and generalization across varying inference temporal frequencies. Our key insight is to learn adaptively encoded event features via the state space models (SSMs), whose linear complexity and generalization on input frequency make them ideal for processing high temporal resolution events. Specifically, we propose a Path-selective Event Aggregation and Scan (PEAS) module to encode events into features with fixed dimensions by adaptively scanning and selecting aggregated event presentation. On top of it, we introduce a novel Multi-faceted Selection Guiding (MSG) loss to minimize the randomness and redundancy of the encoded features during the PEAS selection process. Our method outperforms prior methods on five public datasets and shows strong generalization across varying inference frequencies with less accuracy drop (ours -8.62% v.s. -20.69% for the baseline). Moreover, our model exhibits strong long spatiotemporal modeling for a broader distribution of event length (1-10^9), precise temporal perception, and effective generalization for real-world scenarios. Code and checkpoints will be released upon acceptance.

The estimation of average treatment effects (ATEs), defined as the difference in expected outcomes between treatment and control groups, is a central topic in causal inference. This study develops semiparametric efficient estimators for ATE in a setting where only a treatment group and an unlabeled group—consisting of units whose treatment status is unknown—are observed. This scenario constitutes a variant of learning from positive and unlabeled data (PU learning) and can be viewed as a special case of ATE estimation with missing data. For this setting, we derive the semiparametric efficiency bounds, which characterize the lowest achievable asymptotic variance for regular estimators. We then construct semiparametric efficient ATE estimators that attain these bounds. Our results contribute to the literature on causal inference with missing data and weakly supervised learning.

Large language models are trained with tokenizers that map text to a fixed vocabulary, yet the resulting token distribution is highly imbalanced: a few words dominate the stream while most occur rarely. Recent practice favours ever-larger vocabularies, but it is unclear whether the benefit comes from better word segmentation or from amplifying this frequency skew. To this end, we perform a controlled study that scales the vocabulary of a constant-size Transformer from 24K to 196K symbols while holding data, compute and optimisation unchanged. Above 24K every common word is already a single token, so further growth only increases imbalance. Word-level loss decomposition shows that larger vocabularies reduce cross-entropy almost exclusively by lowering uncertainty on the ~$2,500$ most frequent words, even though loss on the rare tail rises. Same frequent words cover roughly $80\%$ of tokens in downstream benchmarks, this training advantage transfers intact. We further show that enlarging model parameters with a fixed tokenizer yields the same frequent-word benefit, revealing a shared mechanism behind vocabulary and model scaling. Our results recast “bigger vocabularies help” as “sharper frequency imbalance helps,” offering a simple, principled knob for tokenizer–model co-design and clarifying the loss dynamics that govern language-model scaling in pre-training.

Large language models (LLMs) have demonstrated remarkable performance on various tasks. However, it remains an open question whether the default Euclidean space is the most suitable choice for embedding tokens in LLMs. In this study, we investigate the non-Euclidean characteristics of LLMs. Our findings reveal that token frequency follows a power-law distribution, with high-frequency tokens clustering near the origin and low-frequency tokens positioned farther away. Additionally, token embeddings exhibit a high degree of hyperbolicity, indicating a latent tree-like structure in the embedding space. Motivated by these observations, we propose to efficiently fine-tune LLMs in hyperbolic space to better exploit the underlying complex structures. However, we find that this hyperbolic fine-tuning cannot be achieved through the naive application of exponential and logarithmic maps when the embedding and weight matrices both reside in Euclidean space. To address this technical issue, we introduce hyperbolic low-rank efficient fine-tuning, HypLoRA, which performs low-rank adaptation directly on the hyperbolic manifold, preventing the cancellation effect produced by consecutive exponential and logarithmic maps and thereby preserving hyperbolic modeling capabilities. Extensive experiments across various base models and two different reasoning benchmarks, specifically arithmetic and commonsense reasoning tasks, demonstrate that HypLoRA substantially improves LLM performance.

Understanding neural network' (NN) generalizability remains a central question in deep learning research. The special phenomenon of grokking, where NNs abruptly generalize long after the training performance reaches near-perfect level, offers a unique window to investigate the underlying mechanisms of NNs' generalizability. Here we propose an interpretation for grokking by framing it as a computational glass relaxation: viewing NNs as a physical system where parameters are the degrees of freedom and train loss is the system energy, we find memorization process resembles a rapid cooling of liquid into non-equilibrium glassy state at low temperature and the later generalization is like a slow relaxation towards a more stable configuration. This mapping enables us to sample NNs' Boltzmann entropy (states of density) landscape as a function of training loss and test accuracy. Our experiments in transformers on arithmetic tasks suggests that there is NO entropy barrier in the memorization-to-generalization transition of grokking, challenging previous theory that defines grokking as a first-order phase transition. We identify a high-entropy advantage under grokking, an extension of prior work linking entropy to generalizability but much more significant. Inspired by grokking's far-from-equilibrium nature, we develop a toy optimizer WanD based on Wang-landau molecular dynamics, which can eliminate grokking without any constraints and find high-norm generalizing solutions. This provides strictly-defined counterexamples to theory attributing grokking solely to weight norm evolution towards the Goldilocks zone and also suggests new potential ways for optimizer design.

While fine-tuning large language models (LLMs) for specific tasks often yields impressive results, it comes at the cost of memory inefficiency due to back-propagation in gradient-based training. Memory-efficient Zeroth-order (MeZO) optimizers, recently proposed to address this issue, only require forward passes during training, making them more memory-friendly. However, compared with exact gradients, ZO-based gradients usually exhibit an estimation error, which can significantly hurt the optimization process, leading to slower convergence and suboptimal solutions. In addition, we find that the estimation error will hurt more when adding to large weights instead of small weights. Based on this observation, this paper introduces Sparse MeZO, a novel memory-efficient zeroth-order optimization approach that applies ZO only to a carefully chosen subset of parameters. We propose a simple yet effective parameter selection scheme that yields significant performance gains with Sparse-MeZO. Additionally, we develop a memory-optimized implementation for sparse masking, ensuring the algorithm requires only inference-level memory consumption, allowing Sparse-MeZO to fine-tune LLaMA-30b on a single A100 GPU. Experimental results illustrate that Sparse-MeZO consistently improves both performance and convergence speed over MeZO without any overhead. For example, it achieves a 9% absolute accuracy improvement and 3.5x speedup over MeZO on the RTE task.

State-of-the-art medical multi-modal LLMs (med-MLLMs), such as LLaVA-Med and BioMedGPT, primarily depend on scaling model size and data volume, with training driven largely by autoregressive objectives. However, we reveal that this approach can lead to weak vision-language alignment, making these models overly dependent on costly instruction-following data. To address this, we introduce ExGra-Med, a novel multi-graph alignment framework that jointly aligns images, instruction responses, and extended captions in the latent space, advancing semantic grounding and cross-modal coherence. To scale to large LLMs (e.g., LLaMa-7B), we develop an efficient end-to-end training scheme using black-box gradient estimation, enabling fast and scalable optimization. Empirically, ExGra-Med matches LLaVA-Med’s performance using just 10\% of pre-training data, achieving a 20.13\% gain on VQA-RAD and approaching full-data performance. It also outperforms strong baselines like BioMedGPT and RadFM on visual chatbot and zero-shot classification tasks, demonstrating its promise for efficient, high-quality vision-language integration in medical AI.

This paper examines the performance of ridge regression in reproducing kernel Hilbert spaces in the presence of noise that exhibits a finite number of higher moments. We establish excess risk bounds consisting of subgaussian and polynomial terms based on the well known integral operator framework. The dominant subgaussian component allows to achieve convergence rates that have previously only been derived under subexponential noise—a prevalent assumption in related work from the last two decades. These rates are optimal under standard eigenvalue decay conditions, demonstrating the asymptotic robustness of regularized least squares against heavy- tailed noise. Our derivations are based on a Fuk–Nagaev inequality for Hilbert-space valued random variables.

Fraudulent activities have caused substantial negative social impacts and are exhibiting emerging characteristics such as intelligence and industrialization, posing challenges of high-order interactions, intricate dependencies, and the sparse yet concealed nature of fraudulent entities. Existing graph fraud detectors are limited by their narrow "receptive fields", as they focus only on the relations between an entity and its neighbors while neglecting longer-range structural associations hidden between entities. To address this issue, we propose a novel fraud detector based on Graph Path Aggregation (GPA). It operates through variable-length path sampling, semantic-associated path encoding, path interaction and aggregation, and aggregation-enhanced fraud detection. To further facilitate interpretable association analysis, we synthesize G-Internet, the first benchmark dataset in the field of internet fraud detection. Extensive experiments across datasets in multiple fraud scenarios demonstrate that the proposed GPA outperforms mainstream fraud detectors by up to +15% in Average Precision (AP). Additionally, GPA exhibits enhanced robustness to noisy labels and provides excellent interpretability by uncovering implicit fraudulent patterns across broader contexts. Code is available at https://github.com/horrible-dong/GPA.

In dueling bandits, an agent explores and exploits choices (i.e., arms) by learning from their stochastic feedback in the form of relative preferences. Prior related studies focused on unbiased feedback. In practice, however, the feedback provided by evaluators can be biased. For example, human users are likely to provide biased evaluation towards large language models due to their heterogeneous background. In this work, we aim to minimize the regret in dueling bandits considering evaluators’ biased feedback. We begin with a benchmark case where evaluators’ bias information is known. Solving the known-bias case is nontrivial, because the bias cannot be easily decoupled from the feedback. We overcome this challenge and propose an unbiased arm performance estimator and a bias-sensitive dueling bandits algorithm. We manage to analyze the regret, dealing with the complex form of the estimator, and show that the feedback either matching or opposing the ground-truth reduces the regret. Then, we study the case where evaluators’ bias information is unknown. The associated estimator can hardly be solved in closed-form due to the non-convexity of the estimator solving problem. We address this challenge and propose an extended bias-sensitive algorithm by incorporating block coordinate descent. This algorithm is proven to achieve the same order of regret (as in the known bias case) with a bounded error. Experiments show that when compared with baselines, our algorithms reduces the regret by up to 86.9%.

Feature Visualization (FV) is a widely used technique for interpreting concepts learned by Deep Neural Networks (DNNs), which synthesizes input patterns that maximally activate a given feature. Despite its popularity, the trustworthiness of FV explanations has received limited attention. We introduce Gradient Slingshots, a novel method that enables FV manipulation without modifying model architecture or significantly degrading performance. By shaping new trajectories in off-distribution regions of a feature's activation landscape, we coerce the optimization process to converge to a predefined visualization. We evaluate our approach on several DNN architectures, demonstrating its ability to replace faithful FVs with arbitrary targets. These results expose a critical vulnerability: auditors relying solely on FV may accept entirely fabricated explanations. To mitigate this risk, we propose a straightforward defense and quantitatively demonstrate its effectiveness.

Spatio-temporal forecasting is essential for real-world applications such as traffic management and urban computing. Although recent methods have shown improved accuracy, they often fail to account for dynamic deviations between current inputs and historical patterns. These deviations contain critical signals that can significantly affect model performance. To fill this gap, we propose $\textbf{ST-SSDL}$, a $\underline{S}$patio-$\underline{T}$emporal time series forecasting framework that incorporates a $\underline{S}$elf-$\underline{S}$upervised $\underline{D}$eviation $\underline{L}$earning scheme to capture and utilize such deviations. ST-SSDL anchors each input to its historical average and discretizes the latent space using learnable prototypes that represent typical spatio-temporal patterns. Two auxiliary objectives are proposed to refine this structure: a contrastive loss that enhances inter-prototype discriminability and a deviation loss that regularizes the distance consistency between input representations and corresponding prototypes to quantify deviation. Optimized jointly with the forecasting objective, these components guide the model to organize its hidden space and improve generalization across diverse input conditions. Experiments on six benchmark datasets show that ST-SSDL consistently outperforms state-of-the-art baselines across multiple metrics. Visualizations further demonstrate its ability to adaptively respond to varying levels of deviation in complex spatio-temporal scenarios. Our code and datasets are available at https://github.com/Jimmy-7664/ST-SSDL.