NeurIPS 2025 Papers

Out-of-distribution (OOD) problems commonly occur when models process data with a distribution significantly deviates from the in-distribution (InD) training data. In this paper, we hypothesize that a $\textit{field}$ or $\textit{potential}$ more essential than features exists, and features are not the ultimate essence of the data but rather manifestations of them during training. we investigate OOD problems from the perspective of collective behavior dynamics. With this in mind, we first treat the output of the feature extractor as charged particles and investigate their collective behavior dynamics within a self-consistent electric field. Then, to characterize the relationship between OOD problems and dynamical equations, we introduce the $\textit{basin of attraction}$ and prove that its boundary can be represented as the zero level set of a differentiable function of the potential, $\textit{i.e.}$, the spatial integral of field. We further demonstrate that: $\textit{i)}$ InD and OOD inputs can be effectively separated based on whether they are steady state solutions for specific field conditions, enabling robust OOD detection and outperforming prior methods over three benchmarks. $\textit{ii)}$ the generalization capability correlates positively with the basin of attraction. By analyzing the dynamics of perturbations, we propose that the potential is well-characterized by a Fourier-domain form of the Poisson equation. Evaluated on six benchmark datasets, our method rivals the SoTA approaches for OOD generalization and can be seamlessly integrated with them to deliver additional gains.

Real-world multivariate time series anomalies are rare and often unlabeled. Additionally, prevailing methods rely on increasingly complex architectures tuned to benchmarks, detecting only fragments of anomalous segments and overstating performance. In this paper, we introduce OracleAD, a simple and interpretable unsupervised framework for multivariate time series anomaly detection. OracleAD encodes each variable’s past sequence into a single causal embedding to jointly predict the present time point and reconstruct the input window, effectively modeling temporal dynamics. These embeddings then undergo self-attention mechanism to project them into a shared latent space and capture spatial relationships. These relationships are not static, since they are modeled by a property that emerges from each variable's temporal dynamics. The projected embeddings are aligned to a Stable Latent Structure (SLS) representing normal-state relationships. Anomalies are identified using a dual scoring mechanism based on prediction error and deviation from the SLS, enabling fine-grained anomaly diagnosis at each time point and across individual variables. Since any noticeable SLS deviation originates from embeddings that violate the learned temporal causality of normal data, OracleAD directly pinpoints the root-cause variables at the embedding level. OracleAD achieves state-of-the-art results across multiple real-world datasets and evaluation protocols, while remaining interpretable through SLS.

Recovering a low rank matrix from a subset of its entries, some of which may be corrupted, is known as the robust matrix completion (RMC) problem. Existing RMC methods have several limitations: they require a relatively large number of observed entries; they may fail under overparametrization, when their assumed rank is higher than the correct one; and many of them fail to recover even mildly ill-conditioned matrices. In this paper we propose a novel RMC method, denoted $\texttt{RGNMR}$, which overcomes these limitations. $\texttt{RGNMR}$ is a simple factorization-based iterative algorithm, which combines a Gauss–Newton linearization with removal of entries suspected to be outliers. On the theoretical front, we prove that under suitable assumptions, $\texttt{RGNMR}$ is guaranteed exact recovery of the underlying low rank matrix. Our theoretical results improve upon the best currently known for factorization-based methods. On the empirical front, we show via several simulations the advantages of $\texttt{RGNMR}$ over existing RMC methods, and in particular its ability to handle a small number of observed entries, overparameterization of the rank and ill-conditioned matrices. In addition, we propose a novel scheme for estimating the number of corrupted entries. This scheme may be used by other RMC methods that require as input the number of corrupted entries.

Partial differential equations (PDEs) form the mathematical foundation for modeling physical systems in science and engineering, where numerical solutions demand rigorous accuracy-efficiency tradeoffs. Mesh movement techniques address this challenge by dynamically relocating mesh nodes to rapidly-varying regions, enhancing both simulation accuracy and computational efficiency. However, traditional approaches suffer from high computational complexity and geometric inflexibility, limiting their applicability, and existing supervised learning-based approaches face challenges in zero-shot generalization across diverse PDEs and mesh topologies. In this paper, we present an $\textbf{U}$nsupervised and $\textbf{G}$eneralizable $\textbf{M}$esh $\textbf{M}$ovement $\textbf{N}$etwork (UGM2N). We first introduce unsupervised mesh adaptation through localized geometric feature learning, eliminating the dependency on pre-adapted meshes. We then develop a physics-constrained loss function, M-Uniform loss, that enforces mesh equidistribution at the nodal level. Experimental results demonstrate that the proposed network exhibits equation-agnostic generalization and geometric independence in efficient mesh adaptation. It demonstrates consistent superiority over existing methods, including robust performance across diverse PDEs and mesh geometries, scalability to multi-scale resolutions and guaranteed error reduction without mesh tangling.

We propose Energy-based generator matching (EGM), a modality-agnostic approach to train generative models from energy functions in the absence of data. Extending the recently proposed generator matching, EGM enables training of arbitrary continuous-time Markov processes, e.g., diffusion, flow, and jump, and can generate data from continuous, discrete, and a mixture of two modalities. To this end, we propose estimating the generator matching loss using self-normalized importance sampling with an additional bootstrapping trick to reduce variance in the importance weight. We validate EGM on both discrete and multimodal tasks up to 100 and 20 dimensions, respectively.

Residual connection has been extensively studied and widely applied at the model architecture level. However, its potential in the more challenging data-centric approaches remains unexplored. In this work, we introduce the concept of ***Data Residual Matching*** for the first time, leveraging data-level skip connections to facilitate data generation and mitigate data information vanishing. This approach maintains a balance between newly acquired knowledge through pixel space optimization and existing core local information identification within raw data modalities, specifically for the dataset distillation task. Furthermore, by incorporating optimization-level refinements, our method significantly improves computational efficiency, achieving superior performance while reducing training time and peak GPU memory usage by 50\%. Consequently, the proposed method **F**ast and **A**ccurate **D**ata **R**esidual **M**atching for Dataset Distillation (**FADRM**) establishes a new state-of-the-art, demonstrating substantial improvements over existing methods across multiple dataset benchmarks in both efficiency and effectiveness. For instance, with ResNet-18 as the student model and a 0.8\% compression ratio on ImageNet-1K, the method achieves 47.7\% test accuracy in single-model dataset distillation and 50.0\% in multi-model dataset distillation, surpassing RDED by +5.7\% and outperforming state-of-the-art multi-model approaches, EDC and CV-DD, by +1.4\% and +4.0\%.

Unsupervised Environment Design (UED) seeks to automatically generate training curricula for reinforcement learning (RL) agents, with the goal of improving generalisation and zero-shot performance. However, designing effective curricula remains a difficult problem, particularly in settings where small subsets of environment parameterisations result in significant increases in the complexity of the required policy. Current methods struggle with a difficult credit assignment problem and rely on regret approximations that fail to identify challenging levels, both of which are compounded as the size of the environment grows. We propose Dynamic Environment Generation for UED (DEGen) to enable a denser level generator reward signal, reducing the difficulty of credit assignment and allowing for UED to scale to larger environment sizes. We also introduce a new regret approximation, Maximised Negative Advantage (MNA), as a significantly improved metric to optimise for, that better identifies more challenging levels. We show empirically that MNA outperforms current regret approximations and when combined with DEGen, consistently outperforms existing methods, especially as the size of the environment grows. We have made all our code available here: \url{https://github.com/HarryMJMead/Dynamic-Environment-Generation-for-UED}.

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.

Graphons, as limit objects of dense graph sequences, play a central role in the statistical analysis of network data. However, existing graphon estimation methods often struggle with scalability to large networks and resolution-independent approximation, due to their reliance on estimating latent variables or costly metrics such as the Gromov-Wasserstein distance. In this work, we propose a novel, scalable graphon estimator that directly recovers the graphon via moment matching, leveraging implicit neural representations (INRs). Our approach avoids latent variable modeling by training an INR--mapping coordinates to graphon values--to match empirical subgraph counts (i.e., moments) from observed graphs. This direct estimation mechanism yields a polynomial-time solution and crucially sidesteps the combinatorial complexity of Gromov-Wasserstein optimization. Building on foundational results, we establish a theoretical guarantee: when the observed subgraph motifs sufficiently represent those of the true graphon (a condition met with sufficiently large or numerous graph samples), the estimated graphon achieves a provable upper bound in cut distance from the ground truth. Additionally, we introduce MomentMixup, a data augmentation technique that performs mixup in the moment space to enhance graphon-based learning. Our graphon estimation method achieves strong empirical performance--demonstrating high accuracy on small graphs and superior computational efficiency on large graphs--outperforming state-of-the-art scalable estimators in 75\% of benchmark settings and matching them in the remaining cases. Furthermore, MomentMixup demonstrated improved graph classification accuracy on the majority of our benchmarks.

Tabular data have been playing a vital role in diverse real-world fields, including healthcare, finance, etc. With the recent success of Large Language Models (LLMs), early explorations of extending LLMs to the domain of tabular data have been developed. Most of these LLM-based methods typically first serialize tabular data into natural language descriptions, and then tune LLMs or directly infer on these serialized data. However, these methods suffer from two key inherent issues: (i) data perspective: existing data serialization methods lack universal applicability for structured tabular data, and may pose privacy risks through direct textual exposure, and (ii) model perspective: LLM fine-tuning methods struggle with tabular data, and in-context learning scalability is bottle-necked by input length constraints (suitable for few-shot learning). This work explores a novel direction of integrating LLMs into tabular data through logical decision tree rules as intermediaries, proposing a decision tree enhancer with LLM-derived rule for tabular prediction, DeLTa. The proposed DeLTa avoids tabular data serialization, and can be applied to full data learning setting without LLM fine-tuning. Specifically, we leverage the reasoning ability of LLMs to redesign an improved rule given a set of decision tree rules. Furthermore, we provide a calibration method for original decision trees via new generated rule by LLM, which approximates the error correction vector to steer the original decision tree predictions in the direction of ``errors'' reducing. Finally, extensive experiments on diverse tabular benchmarks show that our method achieves state-of-the-art performance.

Conformal prediction offers a distribution-free framework for constructing prediction sets with coverage guarantees. In practice, multiple valid conformal prediction sets may be available, arising from different models or methodologies. However, selecting the most desirable set, such as the smallest, can invalidate the coverage guarantees. To address this challenge, we propose a stability-based approach that ensures coverage for the selected prediction set. We extend our results to the online conformal setting, propose several refinements in settings where additional structure is available, and demonstrate its effectiveness through experiments.

Gradient boosting has become a cornerstone of machine learning, enabling base learners such as decision trees to achieve exceptional predictive performance. While existing algorithms primarily handle scalar or Euclidean outputs, increasingly prevalent complex-structured data, such as distributions, networks, and manifold-valued outputs, present challenges for traditional methods. Such non-Euclidean data lack algebraic structures such as addition, subtraction, or scalar multiplication required by standard gradient boosting frameworks. To address these challenges, we introduce Fréchet geodesic boosting (FGBoost), a novel approach tailored for outputs residing in geodesic metric spaces. FGBoost leverages geodesics as proxies for residuals and constructs ensembles in a way that respects the intrinsic geometry of the output space. Through theoretical analysis, extensive simulations, and real-world applications, we demonstrate the strong performance and adaptability of FGBoost, showcasing its potential for modeling complex data.

The Forward-Forward (FF) learning algorithm provides a bottom-up alternative to backpropagation (BP) for training neural networks, relying on a layer-wise "goodness" function with well-designed negative samples for contrastive learning. Existing goodness functions are typically defined as the sum of squared postsynaptic activations, neglecting correlated variability between neurons. In this work, we propose a novel goodness function termed dimensionality compression that uses the effective dimensionality (ED) of fluctuating neural responses to incorporate second-order statistical structure. Our objective minimizes ED for noisy copies of individual inputs while maximizing it across the sample distribution, promoting structured representations without the need to prepare negative samples. We demonstrate that this formulation achieves competitive performance compared to other non-BP methods. Moreover, we show that noise plays a constructive role that can enhance generalization and improve inference when predictions are derived from the mean of squared output, which is equivalent to making predictions based on an energy term. Our findings contribute to the development of more biologically plausible learning algorithms and suggest a natural fit for neuromorphic computing, where stochasticity is a computational resource rather than a nuisance. The code is available at https://github.com/ZhichaoZhu/StochasticForwardForward.

Video content editing has a wide range of applications. With the advancement of diffusion-based generative models, video editing techniques have made remarkable progress, yet they still remain far from practical usability. Existing inversion-based video editing methods are time-consuming and struggle to maintain consistency in unedited regions. Although instruction-based methods have high theoretical potential, they face significant challenges in constructing high-quality training datasets - current datasets suffer from issues such as editing correctness, frame consistency, and sample diversity. To bridge these gaps, we introduce the **Señorita-2M** dataset, a large-scale, diverse, and high-quality video editing dataset. We systematically categorize editing tasks into 2 classes consisting of 18 subcategories. To build this dataset, we design four new task specialists and employ or modify 14 existing task experts to generate data samples for each subclass. In addition, we design a filtering pipeline at both the visual content and instruction levels to further enhance data quality. This approach ensures the reliability of constructed data. Finally, the **Señorita-2M** dataset comprises 2 million high-fidelity samples with diverse resolutions and frame counts. We trained multiple models using different base video models, i.e., Wan2.1 and CogVideoX-5B, on Señorita-2M, and the results demonstrate that the models exhibit superior visual quality, robust frame-to-frame consistency, and strong instruction following capability. More videos are available at: **https://senorita-2m-dataset.github.io**.

Building robust and general reasoning ability is a central goal in the development of large language models (LLMs). Recent efforts increasingly turn to code as a rich training source, given its inherent logical structure and diverse reasoning paradigms—such as divide-and-conquer, topological ordering, and enumeration. However, reasoning in code is often expressed implicitly and entangled with syntactic or implementation noise, making direct training on raw code suboptimal. To address this, we introduce TraceMind, a large-scale corpus of 2.6 million samples that transforms code execution into explicit, step-by-step chain-of-thought style rationales, which we call Chain of Execution (CoE). The corpus spans domains including mathematics, classical algorithms and algorithmic competition, and is enriched with variable-tracing questions and code rewritings to enhance logical granularity and code diversity. We evaluate Tracepile using three training setups—continue-pretraining, instruction tuning after pretraining, and two-stage finetuning. Experiments across four base models (LLaMA 3, LLaMA 3.1, Qwen-2.5, and Qwen-2.5 Coder) and 20 benchmarks covering math, code, logic, and algorithms demonstrate consistent improvements. Notably, Tracepile boosts LLaMA3-8B by 9.2\% on average across nine math datasets and delivers clear gains on LiveCodeBench, CRUX, and Zebra Logic under two-stage finetuning.

After deployment, machine learning models often experience performance degradation due to shifts in data distribution. It is challenging to assess post-deployment performance accurately when labels are missing or delayed. Existing proxy methods, such as data drift detection, fail to measure the effects of these shifts adequately. To address this, we introduce a new method for evaluating binary classification models on unlabeled tabular data that accurately estimates model performance under covariate shift and call it Probabilistic Adaptive Performance Estimation (PAPE). It can be applied to any performance metric defined with elements of the confusion matrix. Crucially, PAPE operates independently of the original model, relying only on its predictions and probability estimates, and does not need any assumptions about the nature of covariate shift, learning directly from data instead. We tested PAPE using over 900 dataset-model combinations from US census data, assessing its performance against several benchmarks through various metrics. Our findings show that PAPE outperforms other methodologies, making it a superior choice for estimating the performance of binary classification models.

Early-Exit Deep Neural Networks enable adaptive inference by allowing prediction at intermediary layers, significantly reducing computational costs and latency. Most of the early exit strategies greedily exit a sample at an intermediary layer if the confidence in class prediction exceeds a predefined threshold that is set using a static validation set. This is problematic as the model might be overconfident in a wrong class. Also, they are not robust to distribution shifts encountered in deployment, which can undermine model trustworthiness and accuracy. To address these challenges, we propose UAT that adapts the threshold for exit decisions using a Multi-Armed Bandit framework, enabling online, unsupervised adjustment of exit decisions. UAT makes decisions based on a new reward function that assesses predictive certainty and its reliability to balance computational efficiency and prediction quality while penalizing unnecessary late exits. We provide guarantees on risk achieved by UAT and validate its performance on diverse tasks spanning vision-language understanding, text generation, and classification. Our framework demonstrates consistent improvements in speedup $(1.70-2.10\times)$ with a minimal performance drop $(<2)$\% as compared to full model performance.

Multimodal Sentiment Analysis (MSA) aims to predict sentiment from diverse data types, such as video, audio, and language. Recent progress in Multimodal Large Language Models (MLLMs) have demonstrated impressive performance across various tasks. However, in MSA, the increase in computational costs does not always correspond to a significant improvement in performance, raising concerns about the cost-effectiveness of applying MLLMs to MSA. This paper introduces the MLLM-Guided Multimodal Sentiment Learning Framework (MMSLF). It improves the performance of task-specific MSA models by leveraging the generalized knowledge of MLLMs through a teacher-student framework, rather than directly using MLLMs for sentiment prediction. First, the proposed teacher built upon a powerful MLLM (e.g., GPT-4o-mini), guides the student model to align multimodal representations through MLLM-generated context-aware prompts. Then, knowledge distillation enables the student to mimic the teacher’s predictions, thus allowing it to predict sentiment independently without relying on the context-aware prompts. Extensive experiments on the SIMS, MOSI, and MOSEI datasets demonstrate that our framework enables task-specific models to achieve state-of-the-art performance across most metrics. This also provides new insights into the application of general MLLMs for improving MSA.

Model editing has become a *de-facto* practice to address hallucinations and outdated knowledge of large language models (LLMs). However, existing methods are predominantly evaluated in isolation, i.e., one edit at a time, failing to consider a critical scenario of compositional model editing, where multiple edits must be integrated and jointly utilized to answer real-world multifaceted questions. For instance, in medical domains, if one edit informs LLMs that COVID-19 causes "fever" and another that it causes "loss of taste", a qualified compositional editor should enable LLMs to answer the question "What are the symptoms of COVID-19?" with both "fever" and "loss of taste" (and potentially more). In this work, we define and systematically benchmark this compositional model editing (CME) task, identifying three key undesirable issues that existing methods struggle with: *knowledge loss*, *incorrect preceding* and *knowledge sinking*. To overcome these issues, we propose A$^3$E, a novel compositional editor that (1) ***a**daptively combines and **a**daptively regularizes* pre-trained foundation knowledge in LLMs in the stage of edit training and (2) ***a**daptively merges* multiple edits to better meet compositional needs in the stage of edit composing. Extensive experiments demonstrate that A$^3$E improves the composability by at least 22.45\% without sacrificing the performance of non-compositional model editing.