NeurIPS 2025 Papers

Unfolding networks are interpretable networks emerging from iterative algorithms, incorporate prior knowledge of data structure, and are designed to solve inverse problems like compressed sensing, which deals with recovering data from noisy, missing observations. Compressed sensing finds applications in critical domains, from medical imaging to cryptography, where adversarial robustness is crucial to prevent catastrophic failures. However, a solid theoretical understanding of the performance of unfolding networks in the presence of adversarial attacks is still in its infancy. In this paper, we study the adversarial generalization of unfolding networks when perturbed with $l_2$-norm constrained attacks, generated by the fast gradient sign method. Particularly, we choose a family of state-of-the-art overaparameterized unfolding networks and deploy a new framework to estimate their adversarial Rademacher complexity. Given this estimate, we provide adversarial generalization error bounds for the networks under study, which are tight with respect to the attack level. To our knowledge, this is the first theoretical analysis on the adversarial generalization of unfolding networks. We further present a series of experiments on real-world data, with results corroborating our derived theory, consistently for all data. Finally, we observe that the family's overparameterization can be exploited to promote adversarial robustness, shedding light on how to efficiently robustify neural networks.

Path integration is essential for spatial navigation. Experimental studies have identified neural correlates for path integration, but exactly how the neural system accomplishes this computation remains unresolved. Here, we adopt recurrent neural networks (RNNs) trained to perform a path integration task to explore this issue. After training, we borrow neuroscience prior knowledge and methods to unfold the black box of the trained model, including: clarifying neuron types based on their receptive fields, dissecting information flows between neuron groups by pruning their connections, and analyzing internal dynamics of neuron groups using the attractor framework. Intriguingly, we uncover a hierarchical information processing pathway embedded in the RNN model, along which velocity information of an agent is first forwarded to band cells, band and grid cells then coordinate to carry out path integration, and finally grid cells output the agent location. Inspired by the RNN-based study, we construct a neural circuit model, in which band cells form one-dimensional (1D) continuous attractor neural networks (CANNs) and serve as upstream neurons to support downstream grid cells to carry out path integration in the 2D space. Our study challenges the conventional view of considering grid cells as the principal velocity integrator, and supports a neural circuit model with the hierarchy of band and grid cells.

Multi-token prediction has emerged as a promising objective for improving language model pretraining, but its benefits have not consistently generalized to other settings such as fine-tuning. In this paper, we propose MuToR, a simple and effective approach to multi-token prediction that interleaves learnable register tokens into the input sequence, each tasked with predicting future targets. Compared to existing methods, MuToR offers several key advantages: it introduces only a negligible number of additional parameters, requires no architectural changes—ensuring compatibility with off-the-shelf pretrained language models—and remains aligned with the next-token pretraining objective, making it especially well-suited for supervised fine-tuning. Moreover, it naturally supports scalable prediction horizons. We demonstrate the effectiveness and versatility of MuToR across a range of use cases, including supervised fine-tuning, parameter-efficient fine-tuning (PEFT), and pretraining, on challenging generative tasks in both language and vision domains.

Meeting service-level objectives (SLOs) in Large Language Models (LLMs) serving is critical, but managing the high variability in load presents a significant challenge. Recent advancements in FP8 inference, backed by native hardware support, offer a potential solution: executing FP16 models by default, while switching to FP8 models during sudden load surges to achieve higher throughput at the cost of a slight quality degradation. Although this approach facilitates effective SLO management, it introduces additional memory overhead due to storing two versions of the same model. In response, this paper proposes NestedFP, an LLM serving technique that supports both FP16 and FP8 models in a memoryefficient manner by overlaying FP8 parameters onto FP16 parameters, allowing both models to share the same FP16 memory footprint. By leveraging a compact data format for the overlay and a specialized GEMM kernel optimized for this format, NestedFP ensures minimal degradation in both model quality and inference throughput across both FP8 and FP16 modes. NestedFP provides a flexible platform for dynamic, SLO-aware precision selection. The code is available at https://github.com/SNU-ARC/NestedFP.

Rotary Positional Encodings (RoPE) have emerged as a highly effective technique for one-dimensional sequences in Natural Language Processing spurring recent progress towards generalizing RoPE to higher-dimensional data such as images and videos. The success of RoPE has been thought to be due to its positional equivariance, i.e. its status as a \textit{relative} positional encoding. In this paper, we mathematically show RoPE to be one of the most general solutions for equivariant positional embedding in one-dimensional data. Moreover, we show Mixed RoPE to be the analogously general solution for $M$-dimensional data, if we require commutative generators -- a property necessary for RoPE's equivariance. However, we question the necessity of equivariance. We propose Spherical RoPE, a method analogous to Mixed RoPE, but with the assumption of anti-commutative generators -- relaxing the equivariant condition. Empirically, we find Spherical RoPE to have the equivalent learning behavior as its equivariant analogues. This strongly suggests that relative positional embeddings are not as important as is commonly believed. We expect this discovery to facilitate future work in positional encodings for vision that are faster and generalize better by removing the preconception that they must be relative.

This paper establishes the theoretical limits of graph clustering under the Popularity-Adjusted Block Model (PABM), addressing limitations of existing models. In contrast to the Stochastic Block Model (SBM), which assumes uniform vertex degrees, and to the Degree-Corrected Block Model (DCBM), which applies uniform degree corrections across clusters, PABM introduces separate popularity parameters for intra- and inter-cluster connections. Our main contribution is the characterization of the optimal error rate for clustering under PABM, which provides novel insights on clustering hardness: we demonstrate that unlike SBM and DCBM, cluster recovery remains possible in PABM even when traditional edge-density signals vanish, provided intra- and inter-cluster popularity coefficients differ. This highlights a dimension of degree heterogeneity captured by PABM but overlooked by DCBM: local differences in connectivity patterns can enhance cluster separability independently of global edge densities. Finally, because PABM exhibits a richer structure, its expected adjacency matrix has rank between $k$ and $k^2$, where $k$ is the number of clusters. As a result, spectral embeddings based on the top $k$ eigenvectors may fail to capture important structural information. Our numerical experiments on both synthetic and real datasets confirm that spectral clustering algorithms incorporating $k^2$ eigenvectors outperform traditional spectral approaches.

Recent masked diffusion models (MDMs) have shown competitive performance compared to autoregressive models (ARMs) for language modeling. While most literature has focused on performance enhancing sampling procedures, efficient sampling from MDMs has been scarcely explored. We make the observation that often a given sequence of partially masked tokens determines the values of multiple unknown tokens deterministically, meaning that a single prediction of a masked model holds additional information unused by standard sampling procedures. Based on this observation, we introduce *EB-Sampler*, a simple drop-in replacement for existing samplers, utilizing an **E**ntropy **B**ounded unmasking procedure that dynamically unmasks multiple tokens in one function evaluation with predefined approximate error tolerance. We formulate the EB-Sampler as part of a broad family of adaptive samplers for which we provide an error analysis that motivates our algorithmic choices. EB-Sampler accelerates sampling from current state of the art MDMs by roughly 2-3x on standard coding and math reasoning benchmarks without loss in performance. We also validate the same procedure works well on smaller reasoning tasks including maze navigation and sudoku, tasks ARMs often struggle with.

Long-context supervised fine-tuning (Long-SFT) plays a vital role in enhancing the performance of large language models (LLMs) on long-context tasks. To smoothly adapt LLMs to long-context scenarios, this process typically entails training on mixed datasets containing both long and short sequences. However, this heterogeneous sequence length distribution poses significant challenges for existing training systems, as they fail to simultaneously achieve high training efficiency for both long and short sequences, resulting in sub-optimal end-to-end system performance in Long-SFT. In this paper, we present a novel perspective on data scheduling to address the challenges posed by the heterogeneous data distributions in Long-SFT. We propose Skrull, a dynamic data scheduler specifically designed for efficient long-SFT. Through dynamic data scheduling, Skrull balances the computation requirements of long and short sequences, improving overall training efficiency. Furthermore, we formulate the scheduling process as a joint optimization problem and thoroughly analyze the trade-offs involved. Based on those analysis, Skrull employs a lightweight scheduling algorithm to achieve near-zero cost online scheduling in Long-SFT. Finally, we implement Skrull upon DeepSpeed, a state-of-the-art distributed training system for LLMs. Experimental results demonstrate that Skrull outperforms DeepSpeed by 3.76x on average (up to 7.54x) in real-world long-SFT scenarios.

Offline reinforcement learning (RL) is a variant of RL where the policy is learned from a previously collected dataset of trajectories and rewards. In our work, we propose a practical approach to offline RL with large language models (LLMs). We recast the problem as reward-weighted fine-tuning, which can be solved using similar techniques to supervised fine-tuning (SFT). To showcase the value of our approach, we apply it to learning short-horizon question-answering policies of a fixed length, where the agent reasons about potential answers or asks clarifying questions. Our work stands in a stark contrast to state-of-the-art methods in this domain, based on SFT and direct preference optimization, which have additional hyper-parameters and do not directly optimize for rewards. We compare to them empirically, and report major gains in both optimized rewards and language quality.

Large language models (LLMs) have demonstrated remarkable reasoning capabilities through test-time scaling approaches, particularly when fine-tuned with chain-of-thought (CoT) data distilled from more powerful large reasoning models (LRMs). However, these reasoning chains often contain verbose elements that mirror human problem-solving, categorized as progressive reasoning (the essential solution development path) and functional elements (verification processes, alternative solution approaches, and error corrections). While progressive reasoning is crucial, the functional elements significantly increase computational demands during test-time inference. We introduce PIR (Perplexity-based Importance Refinement), a principled framework that quantitatively evaluates the importance of each reasoning step based on its impact on answer prediction confidence. PIR systematically identifies and selectively prunes only low-importance functional steps while preserving all progressive reasoning components, creating optimized training data that maintains the integrity of the core solution path while reducing verbosity. Models fine-tuned on PIR-optimized data exhibit superior test-time scaling properties, generating more concise reasoning chains while achieving improved accuracy (+0.9\% to +6.6\%) with significantly reduced token usage (-3\% to -41\%) across challenging reasoning benchmarks (AIME, AMC, and GPQA Diamond). Our approach demonstrates strong generalizability across different model sizes, data sources, and token budgets, offering a practical solution for deploying reasoning-capable LLMs in scenarios where efficient test-time scaling, response time, and computational efficiency are valuable constraints. Code and dataset are available at the [LIMOPro GitHub repository.](https://github.com/GAIR-NLP/LIMOPro)

Autoregressive (AR) models have long dominated the landscape of large language models, driving progress across a wide range of tasks. Recently, diffusion-based language models have emerged as a promising alternative, though their advantages over AR models remain underexplored. In this paper, we systematically study masked diffusion models in data-constrained settings—where training involves repeated passes over limited data—and find that they significantly outperform AR models when compute is abundant but data is scarce. Diffusion models make better use of repeated data, achieving lower validation loss and superior downstream performance. We find new scaling laws for diffusion models and derive a closed-form expression for the critical compute threshold at which diffusion begins to outperform AR. Finally, we explain why diffusion models excel in this regime: their randomized masking objective implicitly trains over a rich distribution of token orderings, acting as an implicit data augmentation that AR’s fixed left-to-right factorization lacks. Our results suggest that when data, not compute, is the bottleneck, diffusion models offer a compelling alternative to the standard AR paradigm. Our code is available at: https://diffusion-scaling.github.io

Large Vision-Language Models (LVLMs) are susceptible to hallucinations, where generated responses seem semantically plausible yet exhibit little or no relevance to the input image. Previous studies reveal that this issue primarily stems from LVLMs' over-reliance on language priors while disregarding the visual information during decoding. To alleviate this issue, we introduce a novel Conditional Pointwise Mutual Information (C-PMI) calibrated decoding strategy, which adaptively strengthens the mutual dependency between generated texts and input images to mitigate hallucinations. Unlike existing methods solely focusing on text token sampling, we propose to jointly model the contributions of visual and textual tokens to C-PMI, formulating hallucination mitigation as a bi-level optimization problem aimed at maximizing mutual information. To solve it, we design a token purification mechanism that dynamically regulates the decoding process by sampling text tokens remaining maximally relevant to the given image, while simultaneously refining image tokens most pertinent to the generated response. Extensive experiments across various benchmarks reveal that the proposed method significantly reduces hallucinations in LVLMs while preserving decoding efficiency.

Document Visual Question Answering (DocVQA) faces dual challenges in processing lengthy multimodal documents (text, images, tables) and performing cross-modal reasoning. Current document retrieval-augmented generation (DocRAG) methods remain limited by their text-centric approaches, frequently missing critical visual information. The field also lacks robust benchmarks for assessing multimodal evidence selection and integration. We introduce MMDocRAG, a comprehensive benchmark featuring 4,055 expert-annotated QA pairs with multi-page, cross-modal evidence chains. Our framework introduces innovative metrics for evaluating multimodal quote selection and enables answers that interleave text with relevant visual elements. Through large-scale experiments with 60 VLM/LLM models and 14 retrieval systems, we identify persistent challenges in multimodal evidence retrieval, selection, and integration. Key findings reveal that advanced proprietary LVMs show superior performance than open-sourced alternatives. Also, they show moderate advantages using multimodal inputs over text-only inputs, while open-source alternatives show significant performance degradation. Notably, fine-tuned LLMs achieve substantial improvements when using detailed image descriptions. MMDocRAG establishes a rigorous testing ground and provides actionable insights for developing more robust multimodal DocVQA systems.

Existing Text Image Forgery Localization (T-IFL) methods often suffer from poor generalization due to the limited scale of real-world datasets and the distribution gap caused by synthetic data that fails to capture the complexity of real-world tampering. To tackle this issue, we propose Fourier Series-based Tampering Synthesis (FSTS), a structured and interpretable framework for synthesizing tampered text images. FSTS first collects 16,750 real-world tampering instances from five representative tampering types, using a structured pipeline that records human-performed editing traces via multi-format logs (e.g., video, PSD, and editing logs). By analyzing these collected parameters and identifying recurring behavioral patterns at both individual and population levels, we formulate a hierarchical modeling framework. Specifically, each individual tampering parameter is represented as a compact combination of basis operation–parameter configurations, while the population-level distribution is constructed by aggregating these behaviors. Since this formulation draws inspiration from the Fourier series, it enables an interpretable approximation using basis functions and their learned weights. By sampling from this modeled distribution, FSTS synthesizes diverse and realistic training data that better reflect real-world forgery traces. Extensive experiments across four evaluation protocols demonstrate that models trained with FSTS data achieve significantly improved generalization on real-world datasets. Dataset is available at \href{https://github.com/ZeqinYu/FSTS}{Project Page}.

High-content screening (HCS) assays based on high-throughput microscopy techniques such as Cell Painting have enabled the interrogation of cells' morphological responses to perturbations at an unprecedented scale. The collection of such data promises to facilitate a better understanding of the relationships between different perturbations and their effects on cellular state. Towards achieving this goal, recent advances in cross-modal contrastive learning could, in theory, be leveraged to learn a unified latent space that aligns perturbations with their corresponding morphological effects. However, the application of such methods to HCS data is not straightforward due to substantial differences in the semantics of Cell Painting images compared to natural images, and the difficulty of representing different classes of perturbations (e.g. small molecule vs CRISPR gene knockout) in a single latent space. In response to these challenges, here we introduce CellCLIP, a cross-modal contrastive learning framework for HCS data. CellCLIP leverages pre-trained image encoders coupled with a novel channel encoding scheme to better capture relationships between different microscopy channels in image embeddings, along with natural language encoders for representing perturbations. Our framework outperforms current open-source models, demonstrating the best performance in both cross-modal retrieval and biologically meaningful downstream tasks while also achieving significant reductions in computation time. Code for our reproducing our experiments is available at https://github.com/suinleelab/CellCLIP.

Existing distribution compression methods, like Kernel Herding (KH), were originally developed for unlabelled data. However, no existing approach directly compresses the conditional distribution of *labelled* data. To address this gap, we first introduce the *Average Maximum Conditional Mean Discrepancy* (AMCMD), a metric for comparing conditional distributions, and derive a closed form estimator. Next, we make a key observation: in the context of distribution compression, the cost of constructing a compressed set targeting the AMCMD can be reduced from $\mathcal{O}(n^3)$ to $\mathcal{O}(n)$. Leveraging this, we extend KH to propose Average Conditional Kernel Herding (ACKH), a linear-time greedy algorithm for constructing compressed sets that target the AMCMD. To better understand the advantages of *directly* compressing the conditional distribution rather than doing so via the joint distribution, we introduce *Joint Kernel Herding* (JKH), an adaptation of KH designed to compress the joint distribution of labelled data. While herding methods provide a simple and interpretable selection process, they rely on a greedy heuristic. To explore alternative optimisation strategies, we also propose *Joint Kernel Inducing Points* (JKIP) and *Average Conditional Kernel Inducing Points* (ACKIP), which *jointly* optimise the compressed set while maintaining linear complexity. Experiments show that directly preserving conditional distributions with ACKIP outperforms both joint distribution compression and the greedy selection used in ACKH. Moreover, we see that JKIP consistently outperforms JKH.

WiFi sensing has emerged as a compelling contactless modality for human activity monitoring by capturing fine-grained variations in Channel State Information (CSI). Its ability to operate continuously and non-intrusively while preserving user privacy makes it particularly suitable for health monitoring. However, existing WiFi sensing systems struggle to generalize in real-world settings, largely due to datasets collected in controlled environments with homogeneous hardware and fragmented, session-based recordings that fail to reflect continuous daily activity. We present CSI-Bench, a large-scale, in-the-wild benchmark dataset collected using commercial WiFi edge devices across 26 diverse indoor environments with 35 real users. Spanning over 461 hours of effective data, CSI-Bench captures realistic signal variability under natural conditions. It includes task-specific datasets for fall detection, breathing monitoring, localization, and motion source recognition, as well as a co-labeled multitask dataset with joint annotations for user identity, activity, and proximity. To support the development of robust and generalizable models, CSI-Bench provides standardized evaluation splits and baseline results for both single-task and multi-task learning. CSI-Bench offers a foundation for scalable, privacy-preserving WiFi sensing systems in health and broader human-centric applications.

The Object Goal Navigation (ObjectNav) task challenges agents to locate a specified object in an unseen environment by imagining unobserved regions of the scene. Prior approaches rely on deterministic and discriminative models to complete semantic maps, overlooking the inherent uncertainty in indoor layouts and limiting their ability to generalize to unseen environments. In this work, we propose GOAL, a generative flow-based framework that models the semantic distribution of indoor environments by bridging observed regions with LLM-enriched full-scene semantic maps. During training, spatial priors inferred from large language models (LLMs) are encoded as two-dimensional Gaussian fields and injected into target maps, distilling rich contextual knowledge into the flow model and enabling more generalizable completions. Extensive experiments demonstrate that GOAL achieves state-of-the-art performance on MP3D and Gibson, and shows strong generalization in transfer settings to HM3D.

Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the misalignment of existing synthetic data generation pipelines with the inherently hierarchical and rule-governed structure of chemical information. To address this, we propose ChemOrch, a framework that synthesizes chemically grounded instruction–response pairs through a two-stage process: task-controlled instruction generation and tool-aware response construction. ChemOrch enables controllable diversity and levels of difficulty for the generated tasks and ensures response precision through tool planning \& distillation, and tool-based self-repair mechanisms. The effectiveness of ChemOrch is evaluated based on: 1) the \textbf{high quality} of generated instruction data, demonstrating superior diversity and strong alignment with chemical constraints; 2) the \textbf{dynamic generation of evaluation tasks} that more effectively reveal LLM weaknesses in chemistry; and 3) the significant \textbf{improvement of LLM chemistry capabilities} when the generated instruction data are used for fine-tuning. Our work thus represents a critical step toward scalable and verifiable chemical intelligence in LLMs. The code is available at \url{https://anonymous.4open.science/r/ChemOrch-854A}.