NeurIPS 2025 Papers

Adversarial training has emerged as a key technique to enhance model robustness against adversarial input perturbations. Many of the existing methods rely on computationally expensive min-max problems that limit their application in practice. We propose a novel formulation of adversarial training in reproducing kernel Hilbert spaces, shifting from input to feature-space perturbations. This reformulation enables the exact solution of inner maximization and efficient optimization. It also provides a regularized estimator that naturally adapts to the noise level and the smoothness of the underlying function. We establish conditions under which the feature-perturbed formulation is a relaxation of the original problem and propose an efficient optimization algorithm based on iterative kernel ridge regression. We provide generalization bounds that help to understand the properties of the method. We also extend the formulation to multiple kernel learning. Empirical evaluation shows good performance in both clean and adversarial settings.

Masked diffusion models (MDM) are powerful generative models for discrete data that generate samples by progressively unmasking tokens in a sequence. Each token can take one of two states: masked or unmasked. We observe that token sequences often remain unchanged between consecutive sampling steps; consequently, the model repeatedly processes identical inputs, leading to redundant computation. To address this inefficiency, we propose the Partial masking scheme (Prime), which augments MDM by allowing tokens to take intermediate states interpolated between the masked and unmasked states. This design enables the model to make predictions based on partially observed token information, and facilitates a fine-grained denoising process. We derive a variational training objective and introduce a simple architectural design to accommodate intermediate-state inputs. Our method demonstrates superior performance across a diverse set of generative modeling tasks. On text data, it achieves a perplexity of 15.36 on OpenWebText, outperforming previous MDM (21.52), autoregressive models (17.54), and their hybrid variants (17.58), without relying on an autoregressive formulation. On image data, it attains competitive FID scores of 3.26 on CIFAR-10 and 6.98 on ImageNet-32, comparable to leading continuous generative models.

Training-free guidance enables controlled generation in diffusion and flow models, but most methods rely on gradients and assume differentiable objectives. This work focuses on training-free guidance addressing challenges from non-differentiable objectives and discrete data distributions. We propose TreeG: Tree Search-Based Path Steering Guidance, applicable to both continuous and discrete settings in diffusion and flow models. TreeG offers a unified framework for training-free guidance by proposing, evaluating, and selecting candidates at each step, enhanced with tree search over active paths and parallel exploration. We comprehensively investigate the design space of TreeG over the candidate proposal module and the evaluation function, instantiating TreeG into three novel algorithms. Our experiments show that TreeG consistently outperforms top guidance baselines in symbolic music generation, small molecule design, and enhancer DNA design with improvements of 29.01%, 26.38%, and 18.43%. Additionally, we identify an inference-time scaling law showing TreeG's scalability in inference-time computation.

We consider the classic cake-cutting problem of producing fair allocations for $n$ agents, in the Robertson–Webb query model. In this model, it is known that: (i) proportional allocations can be computed using $O(n \log n)$ queries, and this is optimal for deterministic protocols; (ii) envy-free allocations (a subset of proportional allocations) can be computed using $O\left( n^{n^{n^{n^{n^{n}}}}} \right)$ queries, and the best known lower bound is $\Omega(n^2)$; (iii) perfect allocations (a subset of envy-free allocations) cannot be computed using a bounded (in $n$) number of queries. In this work, we introduce two hierarchies of new fairness notions: \newnotioninverse \,(\newnotioninverseabbrev) and \newnotionlinear \,(\newnotionlinearabbrev). An allocation is \newnotioninverseabbrev-$k$ if the allocation is complete and, for any subset of agents $S$ of size at most $k$, every agent $i \in S$ believes the value of all pieces allocated to agents in $S$ to be at least $\frac{1}{n-|S|+1}$, making the union of all pieces allocated to agents not in $S$ at most $\frac{n-|S|}{n-|S|+1}$; for \newnotionlinearabbrev-$k$ allocations, these bounds become $\frac{|S|}{n}$ and $\frac{n-|S|}{n}$, respectively. Intuitively, these notions of fairness ask that, for every agent $i$, the collective value (from the perspective of agent $i$) that a group of agents receives is limited. If the group includes $i$, its value is lower-bounded, and if the group excludes $i$, it is upper-bounded, thus providing the agent some protection against the formation of coalitions. Our hierarchies bridge the gap between proportionality, envy-freeness, and super envy-freeness. \newnotioninverseabbrev-$k$ and \newnotionlinearabbrev-$k$ coincide with proportionality for $k=1$. For all $k \leq n$, \newnotioninverseabbrev-$k$ allocations are a superset of envy-free allocations (i.e., easier to find). On the other hand, for $k \in [2, \lceil n/2 \rceil - 1]$, \newnotionlinearabbrev-$k$ allocations are incomparable to envy-free allocations. For $k \geq \lceil n/2 \rceil$, \newnotionlinearabbrev-$k$ allocations are a subset of envy-free allocations (i.e., harder to find), while \newnotionlinearabbrev-$n$ coincides with super envy-freeness: the value of each agent for their piece is at least $1/n$, and their value for the piece allocated to any other agent is at most $1/n$. We prove that \newnotioninverseabbrev-$n$ allocations can be computed using $O(n^4)$ queries in the Robertson–Webb model. On the flip side, finding \newnotioninverseabbrev-$2$ (and therefore all \newnotioninverseabbrev-$k$ for $k \geq 2$) allocations requires $\Omega(n^2)$ queries, while \newnotionlinearabbrev-$2$ (and therefore all \newnotionlinearabbrev-$k$ for $k \geq 2$) allocations cannot be computed using a bounded (in $n$) number of queries. Our results reveal that envy-free allocations occupy a curious middle ground, between a computationally impossible notion of fairness, \newnotionlinearabbrev-$\lceil n/2 \rceil$, and a computationally ``easy'' notion, \newnotioninverseabbrev-$n$.

Controllability, temporal coherence, and detail synthesis remain the most critical challenges in video generation. In this paper, we focus on a commonly used yet underexplored cinematic technique known as Frame In and Frame Out. Specifically, starting from image-to-video generation, users can control the objects in the image to naturally leave the scene or provide breaking new identity references to enter the scene, guided by a user-specified motion trajectory. To support this task, we introduce a new dataset that is curated semi-automatically, an efficient identity-preserving motion-controllable video Diffusion Transformer architecture, and a comprehensive evaluation protocol targeting this task. Our evaluation shows that our proposed approach significantly outperforms existing baselines.

Test-time reasoning algorithms such as chain-of-thought, self-consistency, and MCTS enhance LLM problem-solving but can wastefully generate many tokens without improving accuracy. At the same time, we observe that these algorithms exhibit answer stabilization: their intermediate solutions often cease to change after a certain point, and further investment of compute does not change their final answer. To quantify this phenomenon, we introduce Certaindex, an algorithm-agnostic metric measuring this evolving stability, signaling when further computation is unlikely to alter the final result. Certaindex is lightweight, can accelerate reasoning program inference via early exit, and further enables dynamic token allocation, gang scheduling, and many opportunities when integrated with real-world LLM serving systems. To quantify real-world benefits, we built Certaindex as a scheduler into Dynasor, our reasoning-aware LLM serving system, and demonstrate up to 50\% compute savings and 3.3$\times$ higher throughput in real workloads with no accuracy drop. Our code is available at https://github.com/hao-ai-lab/Dynasor.git

AI-driven discovery can greatly reduce design time and enhance new therapeutics' effectiveness. Models using simulators explore broad design spaces but risk violating implicit constraints due to a lack of experimental priors. For example, in a new analysis across diverse models on the GuacaMol benchmark using supervised classifiers, over 60\% of molecules proposed had a high probability of being mutagenic. In this work, we introduce Medex, a dataset of priors for design problems extracted from literature describing compounds used in lab settings. It is constructed with LLM pipelines for discovering therapeutic entities in relevant paragraphs and summarizing information in concise fair-use facts. Medex consists of 32.3 million pairs of natural language facts, and appropriate entity representations (i.e. SMILES or RefSeq IDs). To demonstrate the potential of the data, we train LLM, CLIP, and LLaVA architectures to reason jointly about text and design targets and evaluate on tasks from the Therapeutic Data Commons (TDC). Medex is highly effective for creating models with strong priors: in supervised prediction problems that use our data for pretraining, our best models with 15M learnable parameters outperform larger 2B TxGemma on both regression and classification TDC tasks, and perform comparably to 9B models on average. Models built with Medex can be used as constraints while optimizing for novel molecules in GuacaMol, resulting in proposals that are safer and nearly as effective. We release our dataset on HuggingFace at https://huggingface.co/datasets/DocAndDesign/Medex, and will provide expanded versions as the available literature grows.

We propose a novel randomized algorithm for constructing binary neural networks with tunable accuracy. This approach is motivated by hyperdimensional computing (HDC), which is a brain-inspired paradigm that leverages high-dimensional vector representations, offering efficient hardware implementation and robustness to model corruptions. Unlike traditional low-precision methods that use quantization, we consider binary embeddings of data as points in the hypercube equipped with the Hamming distance. We propose a novel family of floating-point neural networks, G-Nets, which are general enough to mimic standard network layers. Each floating-point G-Net has a randomized binary embedding, an embedded hyperdimensional (EHD) G-Net, that retains the accuracy of its floating-point counterparts, with theoretical guarantees, due to the concentration of measure. Empirically, our binary models match convolutional neural network accuracies and outperform prior HDC models by large margins, for example, we achieve almost 30\% higher accuracy on CIFAR-10 compared to prior HDC models. G-Nets are a theoretically justified bridge between neural networks and randomized binary neural networks, opening a new direction for constructing robust binary/quantized deep learning models. Our implementation is available at \url{https://github.com/GNet2025/GNet}.

Operator eigenvalue problems play a critical role in various scientific fields and engineering applications, yet numerical methods are hindered by the curse of dimensionality. Recent deep learning methods provide an efficient approach to address this challenge by iteratively updating neural networks. These methods' performance relies heavily on the spectral distribution of the given operator: larger gaps between the operator's eigenvalues will improve precision, thus tailored spectral transformations that leverage the spectral distribution can enhance their performance. Based on this observation, we propose the **S**pectral **T**ransformation **Net**work (**STNet**). During each iteration, STNet uses approximate eigenvalues and eigenfunctions to perform spectral transformations on the original operator, turning it into an equivalent but easier problem. Specifically, we employ deflation projection to exclude the subspace corresponding to already solved eigenfunctions, thereby reducing the search space and avoiding converging to existing eigenfunctions. Additionally, our filter transform magnifies eigenvalues in the desired region and suppresses those outside, further improving performance. Extensive experiments demonstrate that STNet consistently outperforms existing learning-based methods, achieving state-of-the-art performance in accuracy.

We study one of the most popular problems in **neurosymbolic learning** (NSL), that of learning neural classifiers given only the result of applying a symbolic component $\sigma$ to the gold labels of the elements of a vector $\mathbf x$. The gold labels of the elements in $\mathbf x$ are unknown to the learner. We make multiple contributions, theoretical and practical, to address a problem that has not been studied so far in this context, that of characterizing and mitigating *learning imbalances*, i.e., major differences in the errors that occur when classifying instances of different classes (aka **class-specific risks**). Our theoretical reveals a unique phenomenon: that $\sigma$ can greatly impact learning imbalances. This result sharply contrasts with previous research on supervised and weakly supervised learning, which only studies learning imbalances under data imbalances. On the practical side, we introduce a technique for estimating the marginal of the hidden gold labels using weakly supervised data. Then, we introduce algorithms that mitigate imbalances at training and testing time by treating the marginal of the hidden labels as a constraint. We demonstrate the effectiveness of our techniques using strong baselines from NSL and long-tailed learning, suggesting performance improvements of up to 14\%.

Advancements in direct-integration fine-tuning frameworks have underscored their potential to enhance the performance of labeled scenarios and tasks. To enhance the generalization of different categories in the same dataset, some methods have added visual loss to these frameworks for unlabeled scenarios. However, the performance of these methods through visual loss does not improve significantly in domain generalization and cross-dataset generalization tasks. This may be attributed to the uncoordinated learning of the two-modalities alignment and visual loss. To mitigate this issue of uncoordinated learning, we propose a novel method called Levelling Paradigm (LePa) to improve performance for unlabeled tasks or scenarios. The proposed LePa, designed as a plug-in module, dynamically constrains and coordinates multiple objective functions, thereby improving the generalization of these baseline methods. Comprehensive experiments have shown that our design can effectively address generalized scenarios and tasks.

Misinformation detectors often rely on superficial cues (i.e., shortcuts) that correlate with misinformation in training data but fail to generalize to the diverse and evolving nature of real-world misinformation. This issue is exacerbated by large language models (LLMs), which can easily generate convincing misinformation using simple prompts. We introduce TruthOverTricks, a unified evaluation paradigm for measuring shortcut learning in misinformation detection. TruthOverTricks categorizes shortcut behaviors into intrinsic shortcut induction and extrinsic shortcut injection, and evaluates seven representative detectors across 14 popular benchmarks, along with two new factual misinformation datasets, NQ-Misinfo and Streaming-Misinfo. Empirical results reveal that existing detectors suffer severe performance degradation when exposed to both naturally occurring and adversarially crafted shortcuts. To address this, we propose the Shortcut Mitigation Framework (SMF), an LLM-augmented data augmentation framework that mitigates shortcut reliance through paraphrasing, factual summarization, and sentiment normalization. SMF consistently enhances robustness across 16 benchmarks, forcing models to rely on deeper semantic understanding rather than shortcut cues.

We propose a method for discovering and visualizing the differences between two learned representations, enabling more direct and interpretable model comparisons. We validate our method, which we call Representational Differences Explanations (RDX), by using it to compare models with known conceptual differences and demonstrate that it recovers meaningful distinctions where existing explainable AI (XAI) techniques fail. Applied to state-of-the-art models on challenging subsets of the ImageNet and iNaturalist datasets, RDX reveals both insightful representational differences and subtle patterns in the data. Although comparison is a cornerstone of scientific analysis, current tools in machine learning, namely post hoc XAI methods, struggle to support model comparison effectively. Our work addresses this gap by introducing an effective and explainable tool for contrasting model representations.

Random splitting of datasets in image segmentation often leads to unrepresentative test sets, resulting in biased evaluations and poor model generalization. While stratified sampling has proven effective for addressing label distribution imbalance in classification tasks, extending these ideas to segmentation remains challenging due to the multi-label structure and class imbalance typically present in such data. Building on existing stratification concepts, we introduce Iterative Pixel Stratification (IPS), a straightforward, label-aware sampling method tailored for segmentation tasks. Additionally, we present Wasserstein-Driven Evolutionary Stratification (WDES), a novel genetic algorithm designed to minimize the Wasserstein distance, thereby optimizing the similarity of label distributions across dataset splits. We prove that WDES is globally optimal given enough generations. Using newly proposed statistical heterogeneity metrics, we evaluate both methods against random sampling and find that WDES consistently produces more representative splits. Applying WDES across diverse segmentation tasks, including street scenes, medical imaging, and satellite imagery, leads to lower performance variance and improved model evaluation. Our results also highlight the particular value of WDES in handling small, imbalanced, and low-diversity datasets, where conventional splitting strategies are most prone to bias.

Benchmarking models is a key factor for the rapid progress in machine learning (ML) research. Thus, further progress depends on improving benchmarking metrics. A standard metric to measure the behavioral alignment between ML models and human observers is error consistency (EC). EC allows for more fine-grained comparisons of behavior than other metrics such as accuracy, and has been used in the influential Brain-Score benchmark to rank different DNNs by their behavioral consistency with humans. Previously, EC values have been reported without confidence intervals. However, empirically measured EC values are typically noisy - thus, without confidence intervals, valid benchmarking conclusions are problematic. Here we improve on standard EC in two ways: First, we show how to obtain confidence intervals for EC using a bootstrapping technique, allowing us to derive significance tests for EC. Second, we propose a new computational model relating the EC between two classifiers to the implicit probability that one of them copies responses from the other. This view of EC allows us to give practical guidance to scientists regarding the number of trials required for sufficiently powerful, conclusive experiments. Finally, we use our methodology to revisit popular NeuroAI-results. We find that while the general trend of behavioral differences between humans and machines holds up to scrutiny, many reported differences between deep vision models are statistically insignificant. Our methodology enables researchers to design adequately powered experiments that can reliably detect behavioral differences between models, providing a foundation for more rigorous benchmarking of behavioral alignment.

3D Visual Grounding (3DVG) aims to localize target objects within a 3D scene based on natural language queries. To alleviate the reliance on costly 3D training data, recent studies have explored zero-shot 3DVG by leveraging the extensive knowledge and powerful reasoning capabilities of pre-trained LLMs and VLMs. However, existing paradigms tend to emphasize either spatial (3D-based) or semantic (2D-based) understanding, limiting their effectiveness in complex real-world applications. In this work, we introduce SPAZER — a VLM-driven agent that combines both modalities in a progressive reasoning framework. It first holistically analyzes the scene and produces a 3D rendering from the optimal viewpoint. Based on this, anchor-guided candidate screening is conducted to perform a coarse-level localization of potential objects. Furthermore, leveraging retrieved relevant 2D camera images, 3D-2D joint decision-making is efficiently performed to determine the best-matching object. By bridging spatial and semantic reasoning neural streams, SPAZER achieves robust zero-shot grounding without training on 3D-labeled data. Extensive experiments on ScanRefer and Nr3D benchmarks demonstrate that SPAZER significantly outperforms previous state-of-the-art zero-shot methods, achieving notable gains of $\mathbf{9.0\}$% and $\mathbf{10.9\}$% in accuracy.

Applying Transformers to irregular time-series typically requires specializations to their baseline architecture, which can result in additional computational overhead and increased method complexity. We present the Rotary Masked Autoencoder (RoMAE), which utilizes the popular Rotary Positional Embedding (RoPE) method for continuous positions. RoMAE is an extension to the Masked Autoencoder (MAE) that enables interpolation and representation learning with multidimensional continuous positional information while avoiding any time-series-specific architectural specializations. We showcase RoMAE's performance on a variety of modalities including irregular and multivariate time-series, images, and audio, demonstrating that RoMAE surpasses specialized time-series architectures on difficult datasets such as the DESC ELAsTiCC Challenge while maintaining MAE's usual performance across other modalities. In addition, we investigate RoMAE's ability to reconstruct the embedded continuous positions, demonstrating that including learned embeddings in the input sequence breaks RoPE's relative position property.

Multimodal Large Language Models (MLLMs) have demonstrated strong generalization in vision-language tasks, yet their ability to understand and act within embodied environments remains underexplored. We present NavBench, a benchmark to evaluate the embodied navigation capabilities of MLLMs under zero-shot settings. NavBench consists of two components: (1) navigation comprehension, assessed through three cognitively grounded tasks including global instruction alignment, temporal progress estimation, and local observation-action reasoning, covering 3,200 question-answer pairs; and (2) step-by-step execution in 432 episodes across 72 indoor scenes, stratified by spatial, cognitive, and execution complexity. To support real-world deployment, we introduce a pipeline that converts MLLMs' outputs into robotic actions. We evaluate both proprietary and open-source models, finding that GPT-4o performs well across tasks, while lighter open-source models succeed in simpler cases. Results also show that models with higher comprehension scores tend to achieve better execution performance. Providing map-based context improves decision accuracy, especially in medium-difficulty scenarios. However, most models struggle with temporal understanding, particularly in estimating progress during navigation, which may pose a key challenge.

Image compression methods are usually optimized isolatedly for human perception or machine analysis tasks. We reveal fundamental commonalities between these objectives: preserving accurate semantic information is paramount, as it directly dictates the integrity of critical information for intelligent tasks and aids human understanding. Concurrently, enhanced perceptual quality not only improves visual appeal but also, by ensuring realistic image distributions, benefits semantic feature extraction for machine tasks. Based on this insight, we propose Diff-ICMH, a generative image compression framework aiming for harmonizing machine and human vision in image compression. It ensures perceptual realism by leveraging generative priors and simultaneously guarantees semantic fidelity through the incorporation of Semantic Consistency loss (SC loss) during training. Additionally, we introduce the Tag Guidance Module (TGM) that leverages highly semantic image-level tags to stimulate the pre-trained diffusion model's generative capabilities, requiring minimal additional bit rates. Consequently, Diff-ICMH supports multiple intelligent tasks through a single codec and bitstream without any task-specific adaptation, while preserving high-quality visual experience for human perception. Extensive experimental results demonstrate Diff-ICMH's superiority and generalizability across diverse tasks, while maintaining visual appeal for human perception.