NeurIPS 2025 Papers

Constrained optimization provides a common framework for dealing with conflicting objectives in reinforcement learning (RL). In most of these settings, the objectives (and constraints) are expressed though the expected accumulated reward. However, this formulation neglects risky or even possibly catastrophic events at the tails of the reward distribution, and is often insufficient for high-stakes applications in which the risk involved in outliers is critical. In this work, we propose a framework for risk-aware constrained RL, which exhibits per-stage robustness properties jointly in reward values and time using optimized certainty equivalents (OCEs). Our framework ensures an exact equivalent to the original constrained problem within a parameterized strong Lagrangian duality framework under appropriate constraint qualifications, and yields a simple algorithmic recipe which can be wrapped around standard RL solvers, such as PPO. Lastly, we establish the convergence of the proposed algorithm and verify the risk-aware properties of our approach through several numerical experiments.

Natural images often exhibit underlying sparse structures, with information density varying significantly across different spatial locations. However, most generative models rely on dense grid-based pixels or latents, neglecting this inherent sparsity. In this paper, we explore modeling visual generation paradigm via sparse non-grid latent representations. Specifically, we design a sparse autoencoder that represents an image as a small number of latents with their positional properties (i.e., regions of interest, RoIs) with high reconstruction quality. We then explore training flow-matching transformers jointly on non-grid latents and RoI values. To the best knowledge, we are the first to address spatial sparsity using RoIs in generative process. Experimental results show that our sparse flow-based transformers have competitive performance compared with dense grid-based counterparts with significantly reduced lower compute, and reaches a competitive 2.76 FID with just 64 latents on class-conditional ImageNet $256\times 256$ generation.

Large language models (LLMs) have demonstrated significant improvements in contextual understanding. However, their ability to attend to truly critical information during long-context reasoning and generation still falls behind the pace. Specifically, our preliminary experiments reveal that certain distracting patterns can misdirect the model’s attention during inference, and removing these patterns substantially improves reasoning accuracy and generation quality. We attribute this phenomenon to spurious correlations in the training data, which obstruct the model’s capacity to infer authentic causal instruction–response relationships. This phenomenon may induce redundant reasoning processes, potentially resulting in significant inference overhead and, more critically, the generation of erroneous or suboptimal responses. To mitigate this, we introduce a two-stage framework called Learning to Focus (LeaF) leveraging intervention-based inference to disentangle confounding factors. In the first stage, LeaF employs gradient-based comparisons with an advanced teacher to automatically identify confounding tokens based on causal relationships in the training corpus. Then, in the second stage, it prunes these tokens during distillation to enact intervention, aligning the student’s attention with the teacher’s focus distribution on truly critical context tokens. Experimental results demonstrate that LeaF not only achieves an absolute improvement in various mathematical reasoning, code generation and multi-hop question answering benchmarks but also effectively suppresses attention to confounding tokens during inference, yielding a more interpretable and reliable reasoning model.

Machine learning models are often designed to maximize a primary goal, such as accuracy. However, as these models are increasingly used to inform decisions that affect people's lives or well-being, it is often unclear what the real-world repercussions of their deployment might be—making it crucial to understand and manage such repercussions effectively. Models maximizing user engagement on social media platforms, e.g., may inadvertently contribute to the spread of misinformation and content that deepens political polarization. This issue is not limited to social media—it extends to other applications where machine learning-informed decisions can have real-world repercussions, such as education, employment, and lending. Existing methods addressing this issue require prior knowledge or estimates of analytical models describing the relationship between a classifier's predictions and their corresponding repercussions. We introduce Theia, a novel classification algorithm capable of optimizing a primary objective, such as accuracy, while providing high-confidence guarantees about its potential repercussions. Importantly, Theia solves the open problem of providing such guarantees based solely on existing data with observations of previous repercussions. We prove that it satisfies constraints on a model's repercussions with high confidence and that it is guaranteed to identify a solution, if one exists, given sufficient data. We empirically demonstrate, using real-life data, that Theia can identify models that achieve high accuracy while ensuring, with high confidence, that constraints on their repercussions are satisfied.

While text-to-image models like GPT-4o-Image and FLUX are rapidly proliferating, they often encounter challenges such as hallucination, bias, and the production of unsafe, low-quality output. To effectively address these issues, it is crucial to align these models with desired behaviors based on feedback from a multimodal judge. Despite their significance, current multimodal judges frequently undergo inadequate evaluation of their capabilities and limitations, potentially leading to misalignment and unsafe fine-tuning outcomes. To address this issue, we introduce MJ-Bench, a novel benchmark which incorporates a comprehensive preference dataset to evaluate multimodal judges in providing feedback for image generation models across six key perspectives: alignment, safety, image quality, bias, composition, and visualization. Specifically, we evaluate a large variety of multimodal judges including smaller-sized CLIP-based scoring models, open-source VLMs, and close-source VLMs on each decomposed subcategory of our preference dataset. Experiments reveal that close-source VLMs generally provide better feedback, with GPT-4o outperforming other judges in average. Compared with open-source VLMs, smaller-sized scoring models can provide better feedback regarding text-image alignment and image quality, while VLMs provide more accurate feedback regarding safety and generation bias due to their stronger reasoning capabilities. Further studies in feedback scale reveal that VLM judges can generally provide more accurate and stable feedback in natural language than numerical scales. Notably, human evaluations on end-to-end and fine-tuned models using separate feedback from these multimodal judges provide similar conclusions, further confirming the effectiveness of MJ-Bench.

Moral judgment is integral to large language models' (LLMs) social reasoning. As multi-agent systems gain prominence, it becomes crucial to understand how LLMs function when collaborating compared to operating as individual agents. In human moral judgment, group deliberation leads to a Utilitarian Boost: a tendency to endorse norm violations that inflict harm but maximize benefits for the greatest number of people. We study whether a similar dynamic emerges in multi-agent LLM systems. We test six models on well-established sets of moral dilemmas across two conditions: (1) Solo, where models reason independently, and (2) Group, where they engage in multi-turn discussions in pairs or triads. In personal dilemmas, where agents decide whether to directly harm an individual for the benefit of others, all models rated moral violations as more acceptable when part of a group, demonstrating a Utilitarian Boost similar to that observed in humans. However, the mechanism for the boost in LLMs differed: While humans in groups become more utilitarian due to heightened sensitivity to decision outcomes, LLM groups showed diverse profiles, for example, reduced sensitivity to norms or enhanced impartiality. We report model differences in when and how strongly the boost manifests. We also discuss prompt and agent compositions that enhance or mitigate the effect. We end with a discussion of the implications for AI alignment, multi-agent design, and artificial moral reasoning. Code available at: https://github.com/baltaci-r/MoralAgents

The attention mechanism is a core component of the Transformer architecture. Various methods have been developed to compute attention scores, including multi-head attention (MHA), multi-query attention, group-query attention and so on. We further analyze the MHA and observe that its performance improves as the number of attention heads increases, provided the hidden size per head remains sufficiently large. Therefore, increasing both the head count and hidden size per head with minimal parameter overhead can lead to significant performance gains at a low cost. Motivated by this insight, we introduce Simulated Attention Score (SAS), which **maintains a compact model size while simulating a larger number of attention heads and hidden feature dimension per head.** This is achieved by projecting a low-dimensional head representation into a higher-dimensional space, effectively increasing attention capacity without increasing parameter count. Beyond the head representations, we further extend the simulation approach to feature dimension of the key and query embeddings, enhancing expressiveness by mimicking the behavior of a larger model while preserving the original model size. **To control the parameter cost, we also propose Parameter-Efficient Attention Aggregation (PEAA).** Comprehensive experiments on a variety of datasets and tasks demonstrate the effectiveness of the proposed SAS method, achieving significant improvements over different attention variants.

Casting complex inputs into tractable representations is a critical step across various fields. Diverse embedding models emerge from differences in architectures, loss functions, input modalities and datasets, each capturing unique aspects of the input. Multi-teacher distillation leverages this diversity to enrich representations but often remains tailored to specific tasks. We introduce a task-agnostic framework based on a ``majority vote" objective function. We demonstrate that this function is bounded by the mutual information between the student and the teachers' embeddings, leading to a task-agnostic distillation loss that eliminates dependence on task-specific labels or prior knowledge. Comprehensive evaluations across text, vision models, and molecular modeling show that our method effectively leverages teacher diversity, resulting in representations enabling better performance for a wide range of downstream tasks such as classification, clustering, or regression. Additionally, we train and release state-of-the-art embedding models, enhancing downstream performance in various modalities.

Deep neural networks are increasingly applied in automated histopathology. Yet, whole-slide images (WSIs) are often acquired at gigapixel sizes, rendering them computationally infeasible to analyze entirely at high resolution. Diagnostic labels are largely available only at the slide-level, because expert annotation of images at a finer (patch) level is both laborious and expensive. Moreover, regions with diagnostic information typically occupy only a small fraction of the WSI, making it inefficient to examine the entire slide at full resolution. Here, we propose SASHA -- Sequential Attention-based Sampling for Histopathological Analysis -- a deep reinforcement learning approach for efficient analysis of histopathological images. First, SASHA learns informative features with a lightweight hierarchical, attention-based multiple instance learning (MIL) model. Second, SASHA samples intelligently and zooms selectively into a small fraction (10-20\%) of high-resolution patches to achieve reliable diagnoses. We show that SASHA matches state-of-the-art methods that analyze the WSI fully at high resolution, albeit at a fraction of their computational and memory costs. In addition, it significantly outperforms competing, sparse sampling methods. We propose SASHA as an intelligent sampling model for medical imaging challenges that involve automated diagnosis with exceptionally large images containing sparsely informative features. Model implementation is available at: https://github.com/coglabiisc/SASHA.

Modern video generation frameworks based on Latent Diffusion Models suffer from inefficiencies in tokenization due to the Frame-Proportional Information Assumption. Existing tokenizers provide fixed temporal compression rates, causing the computational cost of the diffusion model to scale linearly with the frame rate. The paper proposes the Duration-Proportional Information Assumption: the upper bound on the information capacity of a video is proportional to the duration rather than the number of frames. Based on this insight, the paper introduces VFRTok, a Transformer-based video tokenizer, that enables variable frame rate encoding and decoding through asymmetric frame rate training between the encoder and decoder. Furthermore, the paper proposes Partial Rotary Position Embeddings (RoPE) to decouple position and content modeling, which groups correlated patches into unified tokens. The Partial RoPE effectively improves content-awareness, enhancing the video generation capability. Benefiting from the compact and continuous spatio-temporal representation, VFRTok achieves competitive reconstruction quality and state-of-the-art generation fidelity while using only $1/8$ tokens compared to existing tokenizers.

We introduce Skeleton-Cache, the first training-free test-time adaptation framework for skeleton-based zero-shot action recognition (SZAR), aimed at improving model generalization to unseen actions during inference. Skeleton-Cache reformulates inference as a lightweight retrieval process over a non-parametric cache that stores structured skeleton representations, combining both global and fine-grained local descriptors. To guide the fusion of descriptor-wise predictions, we leverage the semantic reasoning capabilities of large language models (LLMs) to assign class-specific importance weights. By integrating these structured descriptors with LLM-guided semantic priors, Skeleton-Cache dynamically adapts to unseen actions without any additional training or access to training data. Extensive experiments on NTU RGB+D 60/120 and PKU-MMD II demonstrate that Skeleton-Cache consistently boosts the performance of various SZAR backbones under both zero-shot and generalized zero-shot settings. The code is publicly available at https://github.com/Alchemist0754/Skeleton-Cache.

Activation steering is an efficient technique for aligning the behavior of large language models (LLMs) by injecting steering vectors directly into a model’s residual stream during inference. A pivotal challenge in this approach lies in choosing the right layers to intervene, as inappropriate selection can undermine behavioral alignment and even impair the model’s language fluency and other core capabilities. While single-layer steering allows straightforward evaluation on held-out data to identify the "best" layer, it offers only limited alignment improvements. Multi-layer steering promises stronger control but faces a combinatorial explosion of possible layer subsets, making exhaustive search impractical. To address these challenges, we propose LayerNavigator, which provides a principled and promising layer selection strategy. The core innovation of LayerNavigator lies in its novel, quantifiable criterion that evaluates each layer's steerability by jointly considering two key aspects: discriminability and consistency. By reusing the activations computed during steering vector generation, LayerNavigator requires no extra data and adds negligible overhead. Comprehensive experiments show that LayerNavigator achieves not only superior alignment but also greater scalability and interpretability compared to existing strategies. Our code is available at https://github.com/Bryson-Arrot/LayerNavigator

Calibrating blackbox machine learning models to achieve risk control is crucial to ensure reliable decision-making. A rich line of literature has been studying how to calibrate a model so that its predictions satisfy explicit finite-sample statistical guarantees under a _fixed_, _static_, and unknown data-generating distribution. However, prediction-supported decisions may influence the outcome they aim to predict, a phenomenon named _performativity_ of predictions, which is commonly seen in social science and economics. In this paper, we introduce _Performative Risk Control_, a framework to calibrate models to achieve risk control under performativity with provable theoretical guarantees. Specifically, we provide an iteratively refined calibration process, where we ensure the predictions are improved and risk-controlled throughout the process. We also study different types of risk measures and choices of tail bounds. Lastly, we demonstrate the effectiveness of our framework by numerical experiments on the task of predicting credit default risk. To the best of our knowledge, this work is the first one to study statistically rigorous risk control under performativity, which will serve as an important safeguard against a wide range of strategic manipulation in decision-making processes.

Large language models (LLMs) with Mixture-of-Experts (MoE) architectures achieve impressive performance and efficiency by dynamically routing inputs to specialized subnetworks, known as experts. However, this sparse routing mechanism inherently exhibits task preferences due to expert specialization, introducing a new and underexplored vulnerability to backdoor attacks. In this work, we investigate the feasibility and effectiveness of injecting backdoors into MoE-based LLMs by exploiting their inherent expert routing preferences. We thus propose \textbf{BadSwitch}, a novel backdoor framework that integrates task-coupled dynamic trigger optimization with a sensitivity-guided Top-S expert tracing mechanism. Our approach jointly optimizes trigger embeddings during pretraining while identifying S most sensitive experts, subsequently constraining the Top-K gating mechanism to these targeted experts. Unlike traditional backdoor attacks that rely on superficial data poisoning or model editing, BadSwitch primarily embeds malicious triggers into expert routing paths with strong task affinity, enabling precise and stealthy model manipulation. Through comprehensive evaluations across three prominent MoE architectures (Switch Transformer, QwenMoE, and DeepSeekMoE), we demonstrate that BadSwitch can efficiently hijack pre-trained models with up to 100\% success rate (ASR) while maintaining the highest clean accuracy (ACC) among all baselines. Furthermore, BadSwitch exhibits strong resilience against both text-level and model-level defense mechanisms, achieving 94.07\% ASR and 87.18\% ACC on the AGNews dataset. Our analysis of expert activation patterns reveals fundamental insights into MoE vulnerabilities. We anticipate this work will expose security risks in MoE systems and contribute to advancing AI safety.

Variational quantum Eigensolver (VQE) is a leading candidate for harnessing quantum computers to advance quantum chemistry and materials simulations, yet its training efficiency deteriorates rapidly for large Hamiltonians. Two issues underlie this bottleneck: (i) the no-cloning theorem imposes a linear growth in circuit evaluations with the number of parameters per gradient step; and (ii) deeper circuits encounter barren plateaus (BPs), leading to exponentially increasing measurement overheads. To address these challenges, here we propose a deep learning framework, dubbed Titan, which identifies and freezes inactive parameters of a given ansätze at initialization for a specific class of Hamiltonians, reducing the optimization overhead without sacrificing accuracy. The motivation of Titan starts with our empirical findings that a subset of parameters consistently has negligible influence on training dynamics. Its design combines a theoretically grounded data construction strategy, ensuring each training example is informative and BP-resilient, with an adaptive neural architecture that generalizes across ansätze of varying sizes. Across benchmark transverse-field Ising models, Heisenberg models, and multiple molecule systems up to $30$ qubits, Titan achieves up to $3\times$ faster convergence and $40$–$60\%$ fewer circuit evaluations than state-of-the-art baselines, while matching or surpassing their estimation accuracy. By proactively trimming parameter space, Titan lowers hardware demands and offers a scalable path toward utilizing VQE to advance practical quantum chemistry and materials science.

Recent advances in large language models have significantly improved textual reasoning through the effective use of Chain-of-Thought (CoT) and reinforcement learning. However, extending these successes to vision-language tasks remains challenging due to inherent limitations in text-only CoT, such as visual hallucinations and insufficient multimodal integration. In this paper, we introduce Point-RFT, a multimodal reasoning framework explicitly designed to leverage visually grounded CoT reasoning for visual document understanding. Our approach consists of two stages: First, we conduct format finetuning using a curated dataset of 71K diverse visual reasoning problems, each annotated with detailed, step-by-step rationales explicitly grounded to corresponding visual elements. Second, we employ reinforcement finetuning targeting visual document understanding. On ChartQA, our approach improves accuracy from 70.88% (format-finetuned baseline) to 90.04%, surpassing the 83.92% accuracy achieved by reinforcement finetuning relying solely on text-based CoT. The result shows that our grounded CoT is more effective for multimodal reasoning compared with the text-only CoT. Moreover, Point-RFT exhibits superior generalization capability across several out-of-domain visual document reasoning benchmarks, including CharXiv, PlotQA, IconQA, TabMWP, etc., and highlights its potential in complex real-world scenarios.

Mean-field variational inference (VI), despite its scalability, is limited by the independence assumption, making it unsuitable for scenarios with correlated data instances. Existing structured VI methods either focus on correlations among latent dimensions which lack scalability for modeling instance-level correlations, or are restricted to simple first-order dependencies, limiting their expressiveness. In this paper, we propose High-order Tree-structured Variational Inference (HoT-VI), that explicitly models $k$-order instance-level correlations among latent variables. By expressing the global posterior through overlapping $k$-dimensional local marginals, our method enables efficient parameterized sampling via a sequential procedure. To ensure the validity of these marginals, we introduce a conditional correlation parameterization method that guarantees positive definiteness of their correlation matrices. We further extend our method with a tree-structured backbone to capture more flexible dependency patterns. Extensive experiments on time-series and graph-structured datasets demonstrate that modeling higher-order correlations leads to significantly improved posterior approximations and better performance across various downstream tasks.

We introduce MMaDA, a novel class of multimodal diffusion foundation models designed to achieve superior performance across diverse domains such as textual reasoning, multimodal understanding, and text-to-image generation. The approach is distinguished by three key innovations: (i) MMaDA adopts a unified diffusion architecture with a shared probabilistic formulation and a modality-agnostic design, eliminating the need for modality-specific components. This architecture ensures seamless integration and processing across different data types. (ii) We implement a mixed long chain-of-thought (CoT) fine-tuning strategy that curates a unified CoT format across modalities. By aligning reasoning processes between textual and visual domains, this strategy facilitates cold-start training for the final reinforcement learning (RL) stage, thereby enhancing the model's ability to handle complex tasks from the outset. (iii) We propose UniGRPO, a unified policy-gradient-based RL algorithm specifically tailored for diffusion foundation models. Utilizing diversified reward modeling, UniGRPO unifies post-training across both reasoning and generation tasks, ensuring consistent performance improvements. Experimental results demonstrate that MMaDA-8B exhibits strong generalization capabilities as a unified multimodal foundation model. It surpasses powerful models like LLaMA-3-7B and Qwen2-7B in textual reasoning, outperforms Show-o and SEED-X in multimodal understanding, and excels over SDXL and Janus in text-to-image generation. These achievements highlight MMaDA's effectiveness in bridging the gap between pretraining and post-training within unified diffusion architectures, providing a comprehensive framework for future research and development. We open-source our code and trained models at: https://github.com/Gen-Verse/MMaDA

Safe deployment of machine learning (ML) models in safety-critical domains such as medical imaging requires detecting inputs with characteristics not seen during training, known as out-of-distribution (OOD) detection, to prevent unreliable predictions. Effective OOD detection after deployment could benefit from access to the training data, enabling direct comparison between test samples and the training data distribution to identify differences. State-of-the-art OOD detection methods, however, either discard the training data after deployment or assume that test samples and training data are centrally stored together, an assumption that rarely holds in real-world settings. This is because shipping the training data with the deployed model is usually impossible due to the size of training databases, as well as proprietary or privacy constraints. We introduce the Isolation Network, an OOD detection framework that quantifies the difficulty of separating a target test sample from the training data by solving a binary classification task. We then propose Decentralized Isolation Networks (DIsoN), which enables the comparison of training and test data when data-sharing is impossible, by exchanging only model parameters between the remote computational nodes of training and deployment. We further extend DIsoN with class-conditioning, comparing a target sample solely with training data of its predicted class. We evaluate DIsoN on four medical imaging datasets (dermatology, chest X-ray, breast ultrasound, histopathology) across 12 OOD detection tasks. DIsoN performs favorably against existing methods while respecting data-privacy. This decentralized OOD detection framework opens the way for a new type of service that ML developers could provide along with their models: providing remote, secure utilization of their training data for OOD detection services. Code available at: https://github.com/FelixWag/DIsoN