NeurIPS 2025 Papers

Distribution-free uncertainty estimation for ensemble methods is increasingly desirable due to the widening deployment of multi-modal black-box predictive models. Conformal prediction is one approach that avoids such distributional assumptions. Methods for conformal aggregation have in turn been proposed for ensembled prediction, where the prediction regions of individual models are merged as to retain coverage guarantees while minimizing conservatism. Merging the prediction regions directly, however, sacrifices structures present in the conformal scores that can further reduce conservatism. We, therefore, propose a novel framework that extends the standard scalar formulation of a score function to a multivariate score that produces more efficient prediction regions. We then demonstrate that such a framework can be efficiently leveraged in both classification and predict-then-optimize regression settings downstream and empirically show the advantage over alternate conformal aggregation methods.

Harmful fine-tuning attack introduces significant security risks to the fine-tuning services. Main-stream defenses aim to vaccinate the model such that the later harmful fine-tuning attack is less effective. However, our evaluation results show that such defenses are fragile-- with a few fine-tuning steps, the model still can learn the harmful knowledge. To this end, we do further experiment and find that an embarrassingly simple solution-- adding purely random perturbations to the fine-tuned model, can recover the model from harmful behaviors, though it leads to a degradation in the model’s fine-tuning performance. To address the degradation of fine-tuning performance, we further propose \methodname, which optimizes an adaptive perturbation that will be applied to the model after fine-tuning. \methodname maintains model's safety alignment performance without compromising downstream fine-tuning performance. Comprehensive experiments are conducted on different harmful ratios, fine-tuning tasks and mainstream LLMs, where the average harmful scores are reduced by up-to 21.2%, while maintaining fine-tuning performance. As a by-product, we analyze the adaptive perturbation and show that different layers in various LLMs have distinct safety coefficients. Source code available at https://github.com/w-yibo/Panacea.

Temporal non-stationarity, the phenomenon that time series distributions change over time, poses fundamental challenges to reliable time series forecasting. Intuitively, the complex time series can be decomposed into two factors, i.e., time-invariant and time-varying components, which indicate static and dynamic patterns, respectively. Nonetheless, existing methods often conflate the time-varying and time-invariant components, and jointly learn the combined long-term patterns and short-term fluctuations, leading to suboptimal performance facing distribution shifts. To address this issue, we initiatively propose a lightweight static-dynamic decomposition framework, TimeEmb, for time series forecasting. TimeEmb innovatively separates time series into two complementary components: (1) time-invariant component, captured by a novel global embedding module that learns persistent representations across time series, and (2) time-varying component, processed by an efficient frequency-domain filtering mechanism inspired by full-spectrum analysis in signal processing. Experiments on real-world datasets demonstrate that TimeEmb outperforms state-of-the-art baselines and requires fewer computational resources. We conduct comprehensive quantitative and qualitative analyses to verify the efficacy of static-dynamic disentanglement. This lightweight framework can also improve existing time-series forecasting methods with simple integration. To ease reproducibility, our code is available at https://github.com/showmeon/TimeEmb.

LLM-as-a-Judge has emerged as a promising tool for automatically evaluating generated outputs, but its reliability is often undermined by potential biases in judgment. Existing efforts to mitigate these biases face key limitations: in-context learning-based methods fail to address rooted biases due to the evaluator’s limited capacity for self-reflection, whereas fine-tuning is not applicable to all evaluator types, especially closed-source models. To address this challenge, we introduce the **R**easoning-based **B**ias **D**etector (RBD), which is a plug-in module that identifies biased evaluations and generates structured reasoning to guide evaluator self-correction. Rather than modifying the evaluator itself, RBD operates externally and engages in an iterative process of bias detection and feedback-driven revision. To support its development, we design a complete pipeline consisting of biased dataset construction, supervision collection, distilled reasoning-based fine-tuning of RBD, and integration with LLM evaluators. We fine-tune four sizes of RBD models, ranging from 1.5B to 14B, and observe consistent performance improvements across all scales. Experimental results on 4 bias types—verbosity, position, bandwagon, and sentiment—evaluated using 8 LLM evaluators demonstrate RBD’s strong effectiveness. For example, the RBD-8B model improves evaluation accuracy by an average of 18.5% and consistency by 10.9%, and surpasses prompting-based baselines and fine-tuned judges by 12.8% and 17.2%, respectively. These results highlight RBD’s effectiveness and scalability. Additional experiments further demonstrate its strong generalization across biases and domains, as well as its efficiency.

Quantum many-body problems are central to various scientific disciplines, yet their ground-state properties are intrinsically challenging to estimate. Recent advances in deep learning (DL) offer potential solutions in this field, complementing prior purely classical and quantum approaches. However, existing DL-based models typically assume access to a large-scale and noiseless labeled dataset collected by infinite sampling. This idealization raises fundamental concerns about their practical utility, especially given the limited availability of quantum hardware in the near term. To unleash the power of these DL-based models, we propose AiDE-Q (\underline{a}utomat\underline{i}c \underline{d}ata \underline{e}ngine for \underline{q}uantum property estimation), an effective framework that addresses this challenge by iteratively generating high-quality synthetic labeled datasets. Specifically, AiDE-Q utilizes a confidence-check method to assess the quality of synthetic labels and continuously improves the employed DL models with the identified high-quality synthetic dataset. To verify the effectiveness of AiDE-Q, we conduct extensive numerical simulations on a diverse set of quantum many-body and molecular systems, with up to 50 qubits. The results show that AiDE-Q enhances prediction performance for various reference learning models, with improvements of up to $14.2\\%$. Moreover, we exhibit that a basic supervised learning model integrated with AiDE-Q outperforms advanced reference models, highlighting the importance of a synthetic dataset. Our work paves the way for more efficient and practical applications of DL for quantum property estimation.

Ensembles of generative large language models (LLMs) are a promising way to compensate for individual model limitations, integrating the strengths of different LLMs. Existing LLM ensemble methods, however, face limitations such as first-token delay and challenges in long-range semantic collaboration between models, Moreover, they typically assume equal voting weights for all models during ensemble, ignoring performance differences between models for a given task. In this work, we propose SpecEM, a training-free, plug-and-play LLM ensemble framework that dynamically adjusts each model's model contribution in real time based on task performance. Inspired by speculative decoding, SpecFuse iteratively performs drafting and verification, allowing models to collaborate semantically at the segment level for integrated output. Furthermore, we introduce an online feedback mechanism with multiplicative weight updates, where each model's voting weight is adjusted on-the-fly according to how often it "outperforms" others during verification stage, ensuring that stronger models exert greater influence on the ensemble during generation. Experimental results on five popular LLMs (ranging from 7B to 72B parameters) and six benchmark tasks, spanning instruction following, reasoning, commonsense, and general instruction response, demonstrate consistent performance improvements compared to state-of-the-art LLM ensemble methods.

Preference-based Pure Exploration (PrePEx) aims to identify with a given confidence level the set of Pareto optimal arms in a vector-valued (aka multi-objective) bandit, where the reward vectors are ordered via a (given) preference cone $\mathcal C$. Though PrePEx and its variants are well-studied, there does not exist a *computationally efficient* algorithm that can *optimally* track the existing lower bound (Shukla and Basu, 2024) for arbitrary preference cones. We successfully fill this gap by efficiently solving the minimisation and maximisation problems in the lower bound. First, we derive three structural properties of the lower bound that yield a computationally tractable reduction of the minimisation problem. Then, we deploy a Frank-Wolfe optimiser to accelerate the maximisation problem in the lower bound. Together, these techniques solve the maxmin optimisation problem in $\mathcal O(KL^{2})$ time for a bandit instance with $K$ arms and $L$ dimensional reward, which is a significant acceleration over the literature. We further prove that our proposed PrePEx algorithm, **FraPPE**, asymptotically achieves the optimal sample complexity. Finally, we perform numerical experiments across synthetic and real datasets demonstrating that **FraPPE** achieves the lowest sample complexities to identify the exact Pareto set among the existing algorithms.

A primary impediment to scaling reinforcement learning (RL) for large language model (LLM) training is the substantial computational cost, predominantly arising from the necessity of multi-sampling for policy optimization and evaluation. This underscores the critical yet challenging nature of efficient training data selection. Drawing inspiration from the Zone of Proximal Development (ZPD) theory, which posits that learners acquire knowledge more effectively from tasks of intermediate difficulty, we hypothesize that LLMs exhibit optimal learning from data they have not yet mastered but demonstrate the potential to comprehend. Conventional methodologies for assessing data difficulty or informativeness typically rely on computationally intensive multi-sampling or iterative procedures. To address this limitation, we introduce UFO-RL (**U**ncertainty-**F**ocused **O**ptimization for **R**einforcement **L**earning), a novel framework that employs a computationally efficient single-pass uncertainty estimation technique to identify informative training instances. This method, requiring only a single forward pass and obviating the need for iterative next-token computation, achieves a significant acceleration (up to 185$\times$) in data evaluation compared to multi-sampling approaches. UFO-RL leverages this efficient metric to select data within the model's estimated ZPD for training. Extensive experimentation across diverse LLMs and mathematical benchmarks demonstrates that training with a mere 10\% of the data, carefully selected by UFO-RL, yields performance comparable to or even surpassing that of full-data training. Furthermore, this targeted data selection results in up to a 16$\times$ reduction in overall training time, concurrently enhancing training stability and improving generalization capabilities. Thus, UFO-RL presents a practical and highly efficient strategy for scaling RL fine-tuning of LLMs by focusing learning efforts on the most informative and valuable data, thereby mitigating the computational bottlenecks associated with traditional RL training.

Strategic classification, where individuals modify their features to influence machine learning (ML) decisions, presents critical fairness challenges. While group fairness in this setting has been widely studied, individual fairness remains underexplored. We analyze threshold-based classifiers and prove that deterministic thresholds violate individual fairness. Then, we investigate the possibility of using a randomized classifier to achieve individual fairness. We introduce conditions under which a randomized classifier ensures individual fairness and leverage these conditions to find an optimal and individually fair randomized classifier through a linear programming problem. Additionally, we demonstrate that our approach can be extended to group fairness notions. Experiments on real-world datasets confirm that our method effectively mitigates unfairness and improves the fairness-accuracy trade-off.

Cross-modal representation learning aims to extract semantically aligned representations from heterogeneous modalities such as images and text. Existing multimodal VAE-based models often suffer from limited capability to align heterogeneous modalities or lack sufficient structural constraints to clearly separate the modality-specific and shared factors. In this work, we propose a novel framework, termed **D**isentangled **C**ross-**M**odal Representation Learning with **E**nhanced **M**utual Supervision (DCMEM). Specifically, our model disentangles the common and distinct information across modalities and regularizes the shared representation learned from each modality in a mutually supervised manner. Moreover, we incorporate the information bottleneck principle into our model to ensure that the shared and modality-specific factors encode exclusive yet complementary information. Notably, our model is designed to be trainable on both complete and partial multimodal datasets with a valid Evidence Lower Bound. Extensive experimental results demonstrate significant improvements of our model over existing methods on various tasks including cross-modal generation, clustering, and classification.

Recent advances in AI, driven by Transformer architectures, have achieved remarkable success in language, vision, and multimodal reasoning, and there is growing demand for them to address in-context compositional learning tasks. In these tasks, models solve the target problems by inferring compositional rules from context examples, which are composed of basic components structured by underlying rules. However, some of these tasks remain challenging for Transformers, which are not inherently designed to handle compositional tasks and offer limited structural inductive bias. Inspired by sparse coding, we propose a reformulation of the attention to enhance its capability for compositional tasks. In sparse coding, data are represented as sparse combinations of basic elements, with the resulting coefficients capturing the underlying compositional structure of the input. Specifically, we reinterpret the standard attention block as projecting inputs into outputs through projections onto two sets of learned dictionary atoms: an *encoding dictionary* and a *decoding dictionary*. The encoding dictionary decomposes the input into a set of coefficients, which represent the compositional structure of the input. To enhance structured representations, we impose sparsity on these coefficients. The sparse coefficients are then used to linearly combine the decoding dictionary atoms to generate the output. Furthermore, to assist compositional generalization tasks, we propose estimating the coefficients of the target problem as a linear combination of the coefficients obtained from the context examples. We demonstrate the effectiveness of our approach on the S-RAVEN and RAVEN datasets. For certain compositional generalization tasks, our method maintains performance even when standard Transformers fail, owing to its ability to learn and apply compositional rules.

Vision-Language Models (VLMs) are integral to tasks such as image captioning and visual question answering, but their high computational cost, driven by large memory footprints and processing time, limits their scalability and real-time applicability. In this work, we propose leveraging Singular-Value Decomposition (SVD) over the joint query (Q), key (K), and value (V) weight matrices to reduce KV cache size and computational overhead. We in addition introduce an efficient rank allocation strategy that dynamically adjusts the SVD rank based on its impact on VLM accuracy, achieving a significant reduction in both memory usage and computational cost. Finally, we extend this approach by applying quantization to both VLM weights and activations, resulting in a highly efficient VLM. Our method outperforms previous approaches that rely solely on quantization or SVD by achieving more than $10$% accuracy improvement while consuming less hardware cost, making it better for real-time deployment on resource-constrained devices. We open source our code at https://github.com/SAI-Lab-NYU/QSVD.

Multi-modal contrastive learning as a self-supervised representation learning technique has achieved great success in foundation model training, such as CLIP~\citep{radford2021learning}. In this paper, we study the theoretical properties of the learned representations from multi-modal contrastive learning beyond linear representations and specific data distributions. Our analysis reveals that, enabled by temperature optimization, multi-modal contrastive learning not only maximizes mutual information between modalities but also adapts to intrinsic dimensions of data, which can be much lower than user-specified dimensions for representation vectors. Experiments on both synthetic and real-world datasets demonstrate the ability of contrastive learning to learn low-dimensional and informative representations, bridging theoretical insights and practical performance.

Developing large language models is expensive and often involves making decisions with small experiments, typically by evaluating on large, multi-task evaluation suites. In this work, we analyze specific properties which make a benchmark more reliable and useful for such decisions, and interventions to design higher-quality evaluation benchmarks. We introduce two key metrics that show differences in current benchmarks: signal, a benchmark’s ability to separate better models from worse models, and noise, a benchmark’s sensitivity to random variability between training steps. We demonstrate that benchmarks with a better signal-to-noise ratio are more reliable when making decisions at small scale, and those with less noise have lower scaling law prediction error. These results suggest that improving signal or noise will lead to more useful benchmarks, so we introduce four interventions designed to directly affect signal or noise. For example, we propose that switching to a metric that has better signal and noise (e.g., perplexity rather than accuracy) leads to better reliability and scaling law error. We also find that filtering noisy benchmarks such that they have better signal-to-noise ratio leads to more reliable evaluations. We also find that averaging the output of a model's checkpoints to reduce noise leads to consistent improvements. We conclude by recommending that those creating new benchmarks, or selecting which existing benchmarks to use, aim for high signal and low noise. We use 30 benchmarks for these experiments, and 465 open-weight language models from 60M to 32B parameters, resulting in a new, publicly available dataset of 50K evaluation benchmark results, totaling 200M instances.

Large language models (LLMs) have been widely integrated into information retrieval to advance traditional techniques. However, effectively enabling LLMs to seek accurate knowledge in complex tasks remains a challenge due to the complexity of multi-hop queries as well as the irrelevant retrieved content. To address these limitations, we propose ExSearch, an agentic search framework, where the LLM learns to retrieve useful information as the reasoning unfolds through a self-incentivized process. At each step, the LLM decides what to retrieve (thinking), triggers an external retriever (search), and extracts fine-grained evidence (recording) to support next-step reasoning. To enable LLM with this capability, we adopts a Generalized Expectation-Maximization algorithm. In the E-step, the LLM generates multiple search trajectories and assigns an importance weight to each; the M-step trains the LLM on them with a re-weighted loss function. This creates a self-incentivized loop, where the LLM iteratively learns from its own generated data, progressively improving itself for search. We further theoretically analyze this training process, establishing convergence guarantees. Extensive experiments on four knowledge-intensive benchmarks show that ExSearchS substantially outperforms baselines, e.g., +7.8% improvement on exact match score. Motivated by these promising results, we introduce ExSearch-Zoo, an extension that extends our method to broader scenarios, to facilitate future work.

Existing diffusion-based super-resolution approaches often exhibit semantic ambiguities due to inaccuracies and incompleteness in their text conditioning, coupled with the inherent tendency for cross-attention to divert towards irrelevant pixels. These limitations can lead to semantic misalignment and hallucinated details in the generated high-resolution outputs. To address these, we propose a novel, plug-and-play *spatially re-focused super-resolution (SRSR)* framework that consists of two core components: first, we introduce Spatially Re-focused Cross-Attention (SRCA), which refines text conditioning at inference time by applying visually-grounded segmentation masks to guide cross-attention. Second, we introduce a Spatially Targeted Classifier-Free Guidance (STCFG) mechanism that selectively bypasses text influences on ungrounded pixels to prevent hallucinations. Extensive experiments on both synthetic and real-world datasets demonstrate that SRSR consistently outperforms seven state-of-the-art baselines in standard fidelity metrics (PSNR and SSIM) across all datasets, and in perceptual quality measures (LPIPS and DISTS) on two real-world benchmarks, underscoring its effectiveness in achieving both high semantic fidelity and perceptual quality in super-resolution.

Vision-and-Language Navigation (VLN) is a core task where embodied agents leverage their spatial mobility to navigate in 3D environments toward designated destinations based on natural language instructions. Recently, video-language large models (Video-VLMs) with strong generalization capabilities and rich commonsense knowledge have shown remarkable performance when applied to VLN tasks. However, these models still encounter the following challenges when applied to real-world 3D navigation: 1) Insufficient understanding of 3D geometry and spatial semantics; 2) Limited capacity for large-scale exploration and long-term environmental memory; 3) Poor adaptability to dynamic and changing environments.To address these limitations, we propose Dynam3D, a dynamic layered 3D representation model that leverages language-aligned, generalizable, and hierarchical 3D representations as visual input to train 3D-VLM in navigation action prediction. Given posed RGB-D images, our Dynam3D projects 2D CLIP features into 3D space and constructs multi-level 3D patch-instance-zone representations for 3D geometric and semantic understanding with a dynamic and layer-wise update strategy. Our Dynam3D is capable of online encoding and localization of 3D instances, and dynamically updates them in changing environments to provide large-scale exploration and long-term memory capabilities for navigation. By leveraging large-scale 3D-language pretraining and task-specific adaptation, our Dynam3D sets new state-of-the-art performance on VLN benchmarks including R2R-CE, REVERIE-CE and NavRAG-CE under monocular settings. Furthermore, experiments for pre-exploration, lifelong memory, and real-world robot validate the effectiveness of practical deployment.

Meta-learning enables learning systems to adapt quickly to new tasks, similar to humans. Different meta-learning approaches all work under/with the mini-batch episodic training framework. Such framework naturally gives the information about task identity, which can serve as additional supervision for meta-training to improve generalizability. We propose to exploit task identity as additional supervision in meta-training, inspired by the alignment and discrimination ability which is is intrinsic in human's fast learning. This is achieved by contrasting what meta-learners learn, i.e., model representations. The proposed ConML is evaluating and optimizing the contrastive meta-objective under a problem- and learner-agnostic meta-training framework. We demonstrate that ConML integrates seamlessly with existing meta-learners, as well as in-context learning models, and brings significant boost in performance with small implementation cost.

We introduce WearVQA, the first benchmark specifically designed to evaluate the visual question answering (VQA) capabilities of multi-modal AI assistant on wearable devices like smart glasses. Unlike prior benchmarks that focus on high-quality, third-person imagery, WearVQA reflects the unique chal- lenges of ego-centric interaction—where visual inputs may be occluded, poorly lit, unzoomed, or blurry, and questions are grounded in realistic wearable use cases. The benchmark comprises 2,500 carefully curated image-question-answer triplets, spanning 7 diverse image domains including both text-centric and general scenes, 10 cognitive task types ranging from basic recognition to various forms of reasoning, and 6 common wearables-specific image quality issues. All questions are designed to be answerable using only the visual input and common senses. WearVQA is paired with a rigorous LLM-as-a-judge evaluation framework with 96% labeling accuracy. Open-source and proprietary multi-modal LLMs achieved a QA accuracy as low as 24–52% on WearVQA, with substantial drops on lower-quality images and reasoning- heavy tasks. These observations position WearVQA as a comprehensive and challenging benchmark for guiding technicial advancement towards robust, real-world multi-modal wearables AI systems.