NeurIPS 2025 论文列表

Common Neighbors (CNs) and their higher-order variants are important pairwise features widely used in state-of-the-art link prediction methods. However, existing methods often struggle with the repetition across different orders of CNs and fail to fully leverage their potential. We identify that these limitations stem from two key issues: redundancy and over-smoothing in high-order common neighbors. To address these challenges, we design orthogonalization to eliminate redundancy between different-order CNs and normalization to mitigate over-smoothing. By combining these two techniques, we propose Orthogonal Common Neighbor (OCN), a novel approach that significantly outperforms the strongest baselines by an average of 7.7\% on popular link prediction benchmarks. A thorough theoretical analysis is provided to support our method. Ablation studies also verify the effectiveness of our orthogonalization and normalization techniques.

Face aging has become a crucial task in computer vision, with applications ranging from entertainment to healthcare. However, existing methods struggle with achieving a realistic and seamless transformation across the entire lifespan, especially when handling large age gaps or extreme head poses. The core challenge lies in balancing $age\ accuracy$ and $identity\ preservation$—what we refer to as the $Age\text{-}ID\ trade\text{-}off$. Most prior methods either prioritize age transformation at the expense of identity consistency or vice versa. In this work, we address this issue by proposing a $two\text{-}pass$ face aging framework, named $Cradle2Cane$, based on few-step text-to-image (T2I) diffusion models. The first pass focuses on solving $age\ accuracy$ by introducing an adaptive noise injection ($AdaNI$) mechanism. This mechanism is guided by including prompt descriptions of age and gender for the given person as the textual condition. Also, by adjusting the noise level, we can control the strength of aging while allowing more flexibility in transforming the face. However, identity preservation is weakly ensured here to facilitate stronger age transformations. In the second pass, we enhance $identity\ preservation$ while maintaining age-specific features by conditioning the model on two identity-aware embeddings ($IDEmb$): $SVR\text{-}ArcFace$ and $Rotate\text{-}CLIP$. This pass allows for denoising the transformed image from the first pass, ensuring stronger identity preservation without compromising the aging accuracy. Both passes are $jointly\ trained\ in\ an\ end\text{-}to\text{-}end\ way\$. Extensive experiments on the CelebA-HQ test dataset, evaluated through Face++ and Qwen-VL protocols, show that our $Cradle2Cane$ outperforms existing face aging methods in age accuracy and identity consistency. Additionally, $Cradle2Cane$ demonstrates superior robustness when applied to in-the-wild human face images, where prior methods often fail. This significantly broadens its applicability to more diverse and unconstrained real-world scenarios. Code is available at https://github.com/byliutao/Cradle2Cane.

Large reasoning models (LRMs) have demonstrated impressive capabilities in complex problem-solving, yet their internal reasoning mechanisms remain poorly understood. In this paper, we investigate the reasoning trajectories of LRMs from an information-theoretic perspective. By tracking how mutual information (MI) between intermediate representations and the correct answer evolves during LRM reasoning, we observe an interesting MI peaks phenomenon: the MI at specific generative steps exhibits a sudden and significant increase during LRM's reasoning process. We theoretically analyze such phenomenon and show that as MI increases, the probability of model's prediction error decreases. Furthermore, these MI peaks often correspond to tokens expressing reflection or transition, such as "Hmm", "Wait" and "Therefore," which we term as the thinking tokens. We then demonstrate that these thinking tokens are crucial for LRM's reasoning performance, while other tokens has minimal impacts. Building on these analyses, we propose two simple yet effective methods to improve LRM's reasoning performance, by delicately leveraging these thinking tokens. Overall, our work provides novel insights into the reasoning mechanisms of LRMs and offers practical ways to improve their reasoning capabilities. The code is available at \url{https://github.com/ChnQ/MI-Peaks}.

Scientific discovery across diverse fields increasingly grapples with datasets exhibiting pathological long-tailed distributions: a few common phenomena overshadow a multitude of rare yet scientifically critical instances. Unlike standard benchmarks, these scientific datasets often feature extreme imbalance coupled with a modest number of classes and limited overall sample volume, rendering existing long-tailed recognition (LTR) techniques ineffective. Such methods, biased by majority classes or prone to overfitting on scarce tail data, frequently fail to identify the very instances—novel materials, rare disease biomarkers, faint astronomical signals—that drive scientific breakthroughs. This paper introduces a novel, end-to-end framework explicitly designed to address pathological long-tailed recognition in scientific contexts. Our approach synergizes a Balanced Supervised Contrastive Learning (B-SCL) mechanism, which enhances the representation of tail classes by dynamically re-weighting their contributions, with a Smooth Objective Regularization (SOR) strategy that manages the inherent tension between tail-class focus and overall classification performance. We introduce and analyze the real-world ZincFluor chemical dataset ($\mathcal{T}=137.54$) and synthetic benchmarks with controllable extreme imbalances (CIFAR-LT variants). Extensive evaluations demonstrate our method's superior ability to decipher these extremes. Notably, on ZincFluor, our approach achieves a Tail Top-2 accuracy of $66.84\%$, significantly outperforming existing techniques. On CIFAR-10-LT with an imbalance ratio of $1000$ ($\mathcal{T}=100$), our method achieves a tail-class accuracy of $38.99\%$, substantially leading the next best. These results underscore our framework's potential to unlock novel insights from complex, imbalanced scientific datasets, thereby accelerating discovery.

Agents that understand objects and their interactions can learn policies that are more robust and transferable. However, most object-centric RL methods factor state by individual objects while leaving interactions implicit. We introduce the Factored Interactive Object-Centric World Model (FIOC-WM), a unified framework that learns structured representations of both objects and their interactions within a world model. FIOC-WM captures environment dynamics with disentangled and modular representations of object interactions, improving sample efficiency and generalization for policy learning. Concretely, FIOC-WM first learns object-centric latents and an interaction structure directly from pixels, leveraging pre-trained vision encoders. The learned world model then decomposes tasks into composable interaction primitives, and a hierarchical policy is trained on top: a high level selects the type and order of interactions, while a low level executes them. On simulated robotic and embodied-AI benchmarks, FIOC-WM improves policy-learning sample efficiency and generalization over world-model baselines, indicating that explicit, modular interaction learning is crucial for robust control.

Test-time scaling seeks to improve the reasoning performance of large language models (LLMs) by adding computational resources. A prevalent approach within the field is *sampling-based test-time scaling methods*, which enhance reasoning by generating multiple reasoning paths for a given input during inference. However, despite its practical success, the theoretical foundations remain underexplored. In this paper, we provide the first theoretical framework for analyzing sampling-based test-time scaling methods, grounded in the perspective of confidence estimation. Based on the framework, we analyze two dominant paradigms: self-consistency and perplexity, and reveal key limitations: self-consistency suffers from high estimation error while perplexity exhibits substantial modeling error and possible degradation of the estimation error convergence. To address these limitations, we introduce RPC, a hybrid method that leverages our theoretical insights through two key components: *Perplexity Consistency* and *Reasoning Pruning*. *Perplexity Consistency* combines the strengths of self-consistency and perplexity, boosting the convergence rate of estimation error from linear to exponential while preserving model error. *Reasoning Pruning* prevents degradation by eliminating low-probability reasoning paths. Both theoretical analysis and empirical results across seven benchmark datasets demonstrate that RPC has a strong potential for reducing reasoning error. Notably, RPC achieves reasoning performance comparable to self-consistency while not only enhancing confidence reliability but also reducing sampling costs by 50%. The code and resources are available at https://wnjxyk.github.io/RPC.

Hierarchical clustering is a powerful tool for exploratory data analysis, organizing data into a tree of clusterings from which a partition can be chosen. This paper generalizes these ideas by proving that, for any reasonable hierarchy, one can optimally solve any center-based clustering objective over it (such as $k$-means). Moreover, these solutions can be found exceedingly quickly and are *themselves* necessarily hierarchical. Thus, given a cluster tree, we show that one can quickly access a plethora of new, equally meaningful hierarchies. Just as in standard hierarchical clustering, one can then choose any desired partition from these new hierarchies. We conclude by verifying the utility of our proposed techniques across datasets, hierarchies, and partitioning schemes.

The growing integration of machine learning (ML) and artificial intelligence (AI) models into high-stakes domains such as healthcare and scientific research calls for models that are not only accurate but also interpretable. Among the existing explainable methods, counterfactual explanations offer interpretability by identifying minimal changes to inputs that would alter a model’s prediction, thus providing deeper insights. However, current counterfactual generation methods suffer from critical limitations, including gradient vanishing, discontinuous latent spaces, and an overreliance on the alignment between learned and true decision boundaries. To overcome these limitations, we propose LeapFactual, a novel counterfactual explanation algorithm based on conditional flow matching. LeapFactual generates reliable and informative counterfactuals, even when true and learned decision boundaries diverge. LeapFactual is not limited to models with differentiable loss functions. It can even handle human-in-the-loop systems, expanding the scope of counterfactual explanations to domains that require the participation of human annotators, such as citizen science. We provide extensive experiments on benchmark and real-world datasets highlighting that LeapFactual generates accurate and in-distribution counterfactual explanations that offer actionable insights. We observe, for instance, that our reliable counterfactual samples with labels aligning to ground truth can be beneficially used as new training data to enhance the model. The proposed method is diversely applicable and enhances scientific knowledge discovery as well as non-expert interpretability.

Short videos are an effective tool for promoting contents and improving knowledge accessibility. While existing extractive video summarization methods struggle to produce a coherent narrative, existing abstractive methods cannot `quote' from the input videos, i.e., inserting short video clips in their outputs. In this work, we explore novel video editing models for generating shorts that feature a coherent narrative with embedded video insertions extracted from a long input video. We propose a novel retrieval-embedded generation framework that allows a large language model to quote multimodal resources while maintaining a coherent narrative. Our proposed REGen system first generates the output story script with quote placeholders using a finetuned large language model, and then uses a novel retrieval model to replace the quote placeholders by selecting a video clip that best supports the narrative from a pool of candidate quotable video clips. We examine the proposed method on the task of documentary teaser generation, where short interview insertions are commonly used to support the narrative of a documentary. Our objective evaluations show that the proposed method can effectively insert short video clips while maintaining a coherent narrative. In a subjective survey, we show that our proposed method outperforms existing abstractive and extractive approaches in terms of coherence, alignment, and realism in teaser generation.

Distillation has shown remarkable success in transferring knowledge from a Large Language Model (LLM) teacher to a student LLM. However, current distillation methods require similar tokenizers between the teacher and the student, restricting their applicability to only a small subset of teacher--student pairs. In this work, we develop a principled cross-tokenizer distillation method to solve this crucial deficiency. Our method is the first to enable effective distillation across fundamentally different tokenizers, while also substantially outperforming prior methods in all other cases. We verify the efficacy of our method on three distinct use cases. First, we show that viewing tokenizer transfer as self-distillation enables unprecedentedly effective transfer across tokenizers, including rapid transfer of subword models to the byte-level. Transferring different models to the same tokenizer also enables ensembling to boost performance. Secondly, we distil a large maths-specialised LLM into a small general-purpose model with a different tokenizer, achieving competitive maths problem-solving performance. Thirdly, we use our method to train state-of-the-art embedding prediction hypernetworks for training-free tokenizer transfer. Our results unlock an expanded range of teacher--student pairs for distillation, enabling new ways to adapt and enhance interaction between LLMs.

The softmax-contaminated mixture of experts (MoE) model is deployed when a large-scale pre-trained model, which plays the role of a fixed expert, is fine-tuned for learning downstream tasks by including a new contamination part, or prompt, functioning as a new, trainable expert. Despite its popularity and relevance, the theoretical properties of the softmax-contaminated MoE have remained unexplored in the literature. In the paper, we study the convergence rates of the maximum likelihood estimator of gating and prompt parameters in order to gain insights into the statistical properties and potential challenges of fine-tuning with a new prompt. We find that the estimability of these parameters is compromised when the prompt acquires overlapping knowledge with the pre-trained model, in the sense that we make precise by formulating a novel analytic notion of distinguishability. Under distinguishability of the pre-trained and prompt models, we derive minimax optimal estimation rates for all the gating and prompt parameters. By contrast, when the distinguishability condition is violated, these estimation rates become significantly slower due to their dependence on the prompt convergence rate to the pre-trained model. Finally, we empirically corroborate our theoretical findings through several numerical experiments.

Zero-shot denoising aims to denoise observations without access to training samples or clean reference images. This setting is particularly relevant in practical imaging scenarios involving specialized domains such as medical imaging or biology. In this work, we propose the *Zero-Shot Neural Compression Denoiser* (ZS-NCD), a novel denoising framework based on neural compression. ZS-NCD treats a neural compression network as an untrained model, optimized directly on patches extracted from a single noisy image. The final reconstruction is then obtained by aggregating the outputs of the trained model over overlapping patches. Thanks to the built-in entropy constraints of compression architectures, our method naturally avoids overfitting and does not require manual regularization or early stopping. Through extensive experiments, we show that ZS-NCD achieves state-of-the-art performance among zero-shot denoisers for both Gaussian and Poisson noise, and generalizes well to both natural and non-natural images. Additionally, we provide new finite-sample theoretical results that characterize upper bounds on the achievable reconstruction error of general maximum-likelihood compression-based denoisers. These results further establish the theoretical foundations of compression-based denoising. Our code is available at: https://github.com/Computational-Imaging-RU/ZS-NCDenoiser.

Adversarial attacks by malicious users that threaten the safety of large language models (LLMs) can be viewed as attempts to infer a target property $T$ that is unknown when an instruction is issued, and becomes knowable only after the model's reply is observed. Examples of target properties $T$ include the binary flag that triggers an LLM's harmful response or rejection, and the degree to which information deleted by unlearning can be restored, both elicited via adversarial instructions. The LLM reveals an \emph{observable signal} $Z$ that potentially leaks hints for attacking through a response containing answer tokens, thinking process tokens, or logits. Yet the scale of information leaked remains anecdotal, leaving auditors without principled guidance and defenders blind to the transparency--risk trade-off. We fill this gap with an information-theoretic framework that computes how much information can be safely disclosed, and enables auditors to gauge how close their methods come to the fundamental limit. Treating the mutual information $I(Z;T)$ between the observation $Z$ and the target property $T$ as the leaked bits per query, we show that achieving error $\varepsilon$ requires at least $\log(1/\varepsilon)/I(Z;T)$ queries, scaling linearly with the inverse leak rate and only logarithmically with the desired accuracy. Thus, even a modest increase in disclosure collapses the attack cost from quadratic to logarithmic in terms of the desired accuracy. Experiments on seven LLMs across system-prompt leakage, jailbreak, and relearning attacks corroborate the theory: exposing answer tokens alone requires about a thousand queries; adding logits cuts this to about a hundred; and revealing the full thinking process trims it to a few dozen. Our results provide the first principled yardstick for balancing transparency and security when deploying LLMs.

In many real-world applications, deployed models encounter inputs that differ from the data seen during training. Open-world recognition ensures that such systems remain robust as ever-emerging, previously _unknown_ categories appear and must be addressed without retraining. Foundation and vision-language models are pre-trained on large and diverse datasets with the expectation of broad generalization across domains, including medical imaging. However, benchmarking these models on test sets with only a few common outlier types silently collapses the evaluation back to a closed-set problem, masking failures on rare or truly novel conditions encountered in clinical use. We therefore present NOVA, a challenging, real-life _evaluation-only_ benchmark of $\sim$900 brain MRI scans that span 281 rare pathologies and heterogeneous acquisition protocols. Each case includes rich clinical narratives and double-blinded expert bounding-box annotations. Together, these enable joint assessment of anomaly localisation, visual captioning, and diagnostic reasoning. Because NOVA is never used for training, it serves as an _extreme_ stress-test of out-of-distribution generalisation: models must bridge a distribution gap both in sample appearance and in semantic space. Baseline results with leading vision-language models (GPT-4o, Gemini 2.0 Flash, and Qwen2.5-VL-72B) reveal substantial performance drops, with approximately a 65\% gap in localisation compared to natural-image benchmarks and 40\% and 20\% gaps in captioning and reasoning, respectively, compared to resident radiologists. Therefore, NOVA establishes a testbed for advancing models that can detect, localize, and reason about truly unknown anomalies.

Differentiable optimization has attracted significant research interest, particularly for quadratic programming (QP). Existing approaches for differentiating the solution of a QP with respect to its defining parameters often rely on specific integrated solvers. This integration limits their applicability, including their use in neural network architectures and bi-level optimization tasks, restricting users to a narrow selection of solver choices. To address this limitation, we introduce **dQP**, a modular and solver-agnostic framework for plug-and-play differentiation of virtually any QP solver. A key insight we leverage to achieve modularity is that, once the active set of inequality constraints is known, both the solution and its derivative can be expressed using simplified linear systems that share the same matrix. This formulation fully decouples the computation of the QP solution from its differentiation. Building on this result, we provide a minimal-overhead, open-source implementation (<https://github.com/cwmagoon/dQP>) that seamlessly integrates with over 15 state-of-the-art solvers. Comprehensive benchmark experiments demonstrate dQP’s robustness and scalability, particularly highlighting its advantages in large-scale sparse problems.

Retrieval systems rely on representations learned by increasingly powerful models. However, due to the high training cost and inconsistencies in learned representations, there is significant interest in facilitating communication between representations and ensuring compatibility across independently trained neural networks. In the literature, two primary approaches are commonly used to adapt different learned representations: affine transformations, which adapt well to specific distributions but can significantly alter the original representation, and orthogonal transformations, which preserve the original structure with strict geometric constraints but limit adaptability. A key challenge is adapting the latent spaces of updated models to align with those of previous models on downstream distributions while preserving the newly learned representation spaces. In this paper, we impose a relaxed orthogonality constraint, namely $\lambda$-Orthogonality regularization, while learning an affine transformation, to obtain distribution-specific adaptation while retaining the original learned representations. Extensive experiments across various architectures and datasets validate our approach, demonstrating that it preserves the model's zero-shot performance and ensures compatibility across model updates. Code available at: \href{https://github.com/miccunifi/lambda_orthogonality.git}{https://github.com/miccunifi/lambda\_orthogonality}.

A central question in sensory neuroscience is how much, but also what information neurons transmit about the world. While Shannon’s information theory provides a principled framework to quantify the amount of information neurons encode about all stimuli, it does not reveal which stimuli contribute most, or what stimulus features are encoded. As a concrete example, it is known that neurons in the early visual cortex are 'sensitive' to stimuli in a small region of space (their receptive field). However, it is not clear how such simple intuitions carry to more complex scenarios, e.g. with large, noisy & non-linear population of neurons and high-dimensional stimuli. Several previous measures of neural sensitivity have been proposed. For example, the Fisher information quantifies the sensitivity of neural responses to infinitesimal stimulus perturbations. However, as the Fisher is not a valid decomposition of the mutual information it cannot say how different stimuli contribute to the total encoded information. On the other hand, previous works have proposed stimulus dependent decompositions of mutual information, which define a function $ I(x) $ such that $ I(R; X) = \mathbb{E}[I(x)] $. However, this decomposition is inherently ill-posed: infinitely many functions $I(x)$ satisfy the constraint, with no principled way to select among them. Further, different decompositions behave in qualitatively different ways, making it hard to interpret what are they are telling us. Finally, most proposed decompositions are computationally intractable for the high-dimensional stimuli and non-linear encoding models relevant for neuroscience. To resolve these limitations, we propose a set of axioms that any stimulus specific and feature-specific information decomposition should satisfy in order to serve as a meaningful and interpretable measure of neural sensitivity. These axioms formalize intuitive desiderata: that the information assigned to each stimulus, and stimulus feature, should be non-negative, and additive with respect to repeated measurements. We also require the decomposition to respect a form of locality: changes in how a neuron responds to a stimulus $ x $ should not affect the information attributed to a distant stimulus $ x' $. Finally, the attribution must be insensitive to irrelevant features, which do not contribute to the total information. Together, these constraints ensure that the decomposition is both interpretable and theoretically grounded. We show that existing decompositions violate one or more of these axioms, limiting their interpretability and use as information theoretic measures of neural sensitivity. We then introduce a novel decomposition that satisfies all of our axioms. It generalizes Fisher information by capturing neural sensitivity to both infinitesimal and finite stimulus perturbations. Moreover, it supports further decomposition across individual stimulus features (e.g., image pixels), enabling fine-grained analysis of neural representations. Beyond satisfying our theoretical axioms, our decomposition is computationally tractable for large neural populations and high-dimensional naturalistic stimuli, through the use of diffusion models. We demonstrate the power of our method by quantifying the information encoded by a model of visual neurons about individual images and pixels. Our approach uncovers aspects of the neural code that are not picked up by standard methods, such as the Fisher information, and opens the door to similar analyses in higher-order sensory areas, and artificial neural networks.

The Schrödinger bridge problem seeks the optimal stochastic process that connects two given probability distributions with minimal energy modification. While the Sinkhorn algorithm is widely used to solve the static optimal transport problem, a recent work (Pooladian and Niles-Weed, 2024) proposed the *Sinkhorn bridge*, which estimates Schrödinger bridges by plugging optimal transport into the time-dependent drifts of SDEs, with statistical guarantees in the one-sample estimation setting where the true source distribution is fully accessible. In this work, to further justify this method, we study the statistical performance of intermediate Sinkhorn iterations in the two-sample estimation setting, where only finite samples from both source and target distributions are available. Specifically, we establish a statistical bound on the squared total variation error of Sinkhorn bridge iterations: $\mathcal{O}(1/m+1/n + r^{2k})~(r \in (0,1))$, where $m$ and $n$ are the sample sizes from the source and target distributions, respectively, and $k$ is the number of Sinkhorn iterations. This result provides a theoretical guarantee for the finite-sample performance of the Schrödinger bridge estimator and offers practical guidance for selecting sample sizes and the number of Sinkhorn iterations. Notably, our theoretical results apply to several representative methods such as [SF]$^2$M, DSBM-IMF, BM2, and lightSB(-M) under specific settings, through the previously unnoticed connection between these estimators.

Input saliency aims to quantify the influence of input tokens on the output of large language models (LLMs), which has been widely used for prompt engineering, model interpretability, and behavior attribution. Despite the proliferation of saliency techniques, the field lacks a standardized and rigorous evaluation protocol. In this work, we introduce a stress-testing framework inspired by the needle-in-a-haystack (NIAH) setting to systematically assess the reliability of seven popular input saliency methods. Our evaluation reveals a surprising and critical flaw: existing methods consistently assign non-trivial importance to irrelevant context, and this attribution error worsens as input length increases. To address this issue, we propose a novel saliency method based on Attention Bias Optimization (ours), which explicitly optimizes the attention bias associated with each input token to quantify its causal impact on target token generation. ABO robustly outperforms existing methods by 10\sim30% in saliency accuracy across diverse NIAH tasks, maintains effectiveness up to 10K-token prompts, and enables practical applications including zero-shot detoxification, sentiment steering, and reasoning-error correction. Our findings highlight the limitations of prevalent attribution methods and establish ABO as a principled alternative for accurate token attribution.