NeurIPS 2025 Papers

Scaling models has led to significant advancements in deep learning, but training these models in decentralized settings remains challenging due to communication bottlenecks. While existing compression techniques are effective in data-parallel, they do not extend to model parallelism. Unlike data-parallel training, where weight gradients are exchanged, model-parallel requires compressing activations and activation gradients as they propagate through layers, accumulating compression errors. We propose a novel compression algorithm that compresses both forward and backward passes, enabling up to 99% compression with no convergence degradation with negligible memory/compute overhead. By leveraging a recursive structure in transformer networks, we predefine a low-dimensional subspace to confine the activations and gradients, allowing full reconstruction in subsequent layers. Our method achieves up to 100x improvement in communication efficiency and enables training billion-parameter-scale models over low-end GPUs connected via consumer-grade internet speeds as low as 80Mbps, matching the convergence of centralized datacenter systems with 100Gbps connections with model parallel.

Human safety awareness gaps often prevent the timely recognition of everyday risks. In solving this problem, a proactive safety artificial intelligence (AI) system would work better than a reactive one. Instead of just reacting to users' questions, it would actively watch people’s behavior and their environment to detect potential dangers in advance. Our Proactive Safety Bench (PaSBench) evaluates this capability through 416 multimodal scenarios (128 image sequences, 288 text logs) spanning 5 safety-critical domains. Evaluation of 36 advanced models reveals fundamental limitations: Top performers like Gemini-2.5-pro achieve 71\% image and 64\% text accuracy, but miss 45-55\% risks in repeated trials. Through failure analysis, we identify unstable proactive reasoning rather than knowledge deficits as the primary limitation. This work establishes (1) a proactive safety benchmark, (2) systematic evidence of model limitations, and (3) critical directions for developing reliable protective AI. We believe our dataset and findings can promote the development of safer AI assistants that actively prevent harm rather than merely respond to requests.

Pre-training equips text-to-image (T2I) models with broad world knowledge, but this alone is often insufficient to achieve high aesthetic quality and alignment. Consequently, supervised fine-tuning (SFT) is crucial for further refinement. However, its effectiveness highly depends on the quality of the fine-tuning dataset. Existing public SFT datasets frequently target narrow domains (e.g., anime or specific art styles), and the creation of high-quality, general-purpose SFT datasets remains a significant challenge. Current curation methods are often costly and struggle to identify truly impactful samples. This challenge is further complicated by the scarcity of public general-purpose datasets, as leading models often rely on large, proprietary, and poorly documented internal data, hindering broader research progress. This paper introduces a novel methodology for creating general-purpose SFT datasets by leveraging a pre-trained generative model as an estimator of high-impact training samples. We apply this methodology to construct and release Alchemist, a compact (3,350 samples) yet highly effective SFT dataset. Experiments demonstrate that Alchemist substantially improves the generative quality of five public T2I models while preserving diversity and style. Additionally, we release the fine-tuned models' weights to the public.

Benefiting from high capacity for capturing complex temporal patterns, deep learning (DL) has significantly advanced time series forecasting (TSF). However, deep models tend to suffer from severe overfitting due to the inherent vulnerability of time series to noise and anomalies. The prevailing DL paradigm uniformly optimizes all timesteps through the MSE loss and learns those uncertain and anomalous timesteps without difference, ultimately resulting in overfitting. To address this, we propose a novel selective learning strategy for deep TSF. Specifically, selective learning screens a subset of the whole timesteps to calculate the MSE loss in optimization, guiding the model to focus on generalizable timesteps while disregarding non-generalizable ones. Our framework introduces a dual-mask mechanism to target timesteps: (1) an uncertainty mask leveraging residual entropy to filter uncertain timesteps, and (2) an anomaly mask employing residual lower bound estimation to exclude anomalous timesteps. Extensive experiments across eight real-world datasets demonstrate that selective learning can significantly improve the predictive performance for typical state-of-the-art deep models, including 37.4% MSE reduction for Informer, 8.4% for TimesNet, and 6.5% for iTransformer.

We present causal head gating (CHG), a scalable method for interpreting the functional roles of attention heads in transformer models. CHG learns soft gates over heads and assigns them a causal taxonomy—facilitating, interfering, or irrelevant—based on their impact on task performance. Unlike prior approaches in mechanistic interpretability, which are hypothesis-driven and require prompt templates or target labels, CHG applies directly to any dataset using standard next-token prediction. We evaluate CHG across multiple large language models (LLMs) in the Llama 3 model family and diverse tasks, including syntax, commonsense, and mathematical reasoning, and show that CHG scores yield causal, not merely correlational, insight validated via ablation and causal mediation analyses. We also introduce contrastive CHG, a variant that isolates sub-circuits for specific task components. Our findings reveal that LLMs contain multiple sparse task-sufficient sub-circuits, that individual head roles depend on interactions with others (low modularity), and that instruction following and in-context learning rely on separable mechanisms.

Molecular representation learning has emerged as a promising approach for modeling molecules with deep learning in chemistry and beyond. While 3D geometric models effectively capture molecular structure, they typically process single static conformers, overlooking the inherent flexibility and dynamics of molecules. In reality, many molecular properties depend on distributions of thermodynamically accessible conformations rather than single structures. Recent works show that learning from conformer ensembles can improve molecular representations, but existing approaches either produce unphysical structures through averaging or require restrictive molecular alignment. In this paper, we propose SymmetryPreserving Conformer Ensemble networks (SPiCE), which introduces two key innovations: (1) geometric mixture-of-experts for selective processing of scalar and vector features, and (2) hierarchical ensemble encoding that combines ensemblelevel representation with cross-conformer integration. Crucially, SPiCE ensures physically meaningful representations by maintaining joint equivariance to geometric transformations of individual conformers and conformer permutations. Extensive experiments demonstrate that SPiCE consistently outperforms existing conformer ensemble methods and state-of-the-art structural aggregation models across quantum mechanical and biological property prediction tasks.

Visual prompting (VP) has emerged as a promising parameter-efficient fine-tuning approach for adapting pre-trained vision models to downstream tasks without modifying model parameters. Despite offering advantages like negligible computational overhead and compatibility with black-box models, conventional VP methods typically achieve lower accuracy than other adaptation approaches. Our analysis reveals two critical limitations: the restricted expressivity of simple additive transformation and a tendency toward overfitting when the parameter count increases. To address these challenges, we propose ACAVP (Affine, Color, and Additive Visual Prompting), which enhances VP's expressive power by introducing complementary transformation operations: affine transformation for creating task-specific prompt regions while preserving original image information, and color transformation for emphasizing task-relevant visual features. Additionally, we identify that overfitting is a critical issue in VP training and introduce TrivialAugment as an effective data augmentation, which not only benefits our approach but also significantly improves existing VP methods, with performance gains of up to 12 percentage points on certain datasets. This demonstrates that appropriate data augmentation is universally beneficial for VP training. Extensive experiments across twelve diverse image classification datasets with two different model architectures demonstrate that ACAVP achieves state-of-the-art accuracy among VP methods, surpasses linear probing in average accuracy, and exhibits superior robustness to distribution shifts, all while maintaining minimal computational overhead during inference.

Private large language model (LLM) inference based on secure multi-party computation (MPC) achieves formal data privacy protection but suffers from significant latency overhead, especially for long input sequences. While key-value (KV) cache eviction and sparse attention algorithms have been proposed for efficient LLM inference in plaintext, they are not designed for MPC and cannot benefit private LLM inference directly. In this paper, we propose an accurate and MPC-friendly KV cache eviction framework, dubbed MPCache, building on the observation that historical tokens in a long sequence may have different effects on the downstream decoding. Hence, MPCache combines a look-once static eviction algorithm to discard unimportant KV cache and a query-aware dynamic selection algorithm to activate only a small subset of KV cache for attention computation. MPCache further incorporates a series of optimizations for efficient dynamic KV cache selection, including MPC-friendly similarity approximation, hierarchical KV cache clustering, and cross-layer index-sharing strategy. Extensive experiments demonstrate that MPCache consistently outperforms prior-art KV cache eviction baselines across different generation tasks and achieves 1.8 ~ 2.01x and 3.39 ~ 8.37x decoding latency and communication reduction on different sequence lengths, respectively.

Multi-environment POMDPs (ME-POMDPs) extend standard POMDPs with discrete model uncertainty. ME-POMDPs represent a finite set of POMDPs that share the same state, action, and observation spaces, but may arbitrarily vary in their transition, observation, and reward models. Such models arise, for instance, when multiple domain experts disagree on how to model a problem. The goal is to find a single policy that is robust against any choice of POMDP within the set, *i.e.*, a policy that maximizes the worst-case reward across all POMDPs. We generalize and expand on existing work in the following way. First, we show that ME-POMDPs can be generalized to POMDPs *with sets of initial beliefs*, which we call *adversarial-belief POMDPs* (AB-POMDPs). Second, we show that any arbitrary ME-POMDP can be reduced to a ME-POMDP that only varies in its transition and reward functions or only in its observation and reward functions, while preserving (optimal) policies. We then devise exact and approximate (point-based) algorithms to compute robust policies for AB-POMDPs, and thus ME-POMDPs. We demonstrate that we can compute policies for standard POMDP benchmarks extended to the multi-environment setting.

We introduce Autoregressive Retrieval Augmentation (AR-RAG), a novel paradigm that enhances image generation by autoregressively incorporating k-nearest neighbor retrievals at the patch level. Unlike prior methods that perform a single, static retrieval before generation and condition the entire generation on fixed reference images, AR-RAG performs context-aware retrievals at each generation step, using prior-generated patches as queries to retrieve and incorporate the most relevant patch-level visual references, enabling the model to respond to evolving generation needs while avoiding limitations (e.g., over-copying, stylistic bias, etc.) prevalent in existing methods. To realize AR-RAG, we propose two parallel frameworks: (1) Distribution-Augmentation in Decoding (DAiD), a training-free plug-and-use decoding strategy that directly merges the distribution of model-predicted patches with the distribution of retrieved patches, and (2) Feature-Augmentation in Decoding (FAiD), a parameter-efficient fine-tuning method that progressively smooths the features of retrieved patches via multi-scale convolution operations and leverages them to augment the image generation process. We validate the effectiveness of AR-RAG on widely adopted benchmarks, including Midjourney-30K, GenEval and DPG-Bench, demonstrating significant performance gains over state-of-the-art image generation models.

Periodicity, as one of the most important basic characteristics, lays the foundation for facilitating structured knowledge acquisition and systematic cognitive processes within human learning paradigms. However, the potential flaws of periodicity modeling in Transformer affect the learning efficiency and establishment of underlying principles from data for large language models (LLMs) built upon it. In this paper, we demonstrate that integrating effective periodicity modeling can improve the learning efficiency and performance of LLMs. We introduce FANformer, which adapts Fourier Analysis Network (FAN) into attention mechanism to achieve efficient periodicity modeling, by modifying the feature projection process of attention mechanism. Extensive experimental results on language modeling show that FANformer consistently outperforms Transformer when scaling up model size and training tokens, underscoring its superior learning efficiency. Our pretrained FANformer-1B exhibits marked improvements on downstream tasks compared to open-source LLMs with similar model parameters or training tokens. Moreover, we reveal that FANformer exhibits superior ability to learn and apply rules for reasoning compared to Transformer. The results position FANformer as an effective and promising architecture for advancing LLMs.

Counterfactual explanations provide individuals with cost-optimal recommendations to achieve their desired outcomes. However, when a significant number of individuals seek similar state modifications, this individual-centric approach can inadvertently create competition and introduce unforeseen costs. Additionally, disregarding the underlying data distribution may lead to recommendations that individuals perceive as unusual or impractical. To address these challenges, we propose a novel framework that extends standard counterfactual explanations by incorporating a population dynamics model. This framework penalizes deviations from equilibrium after individuals follow the recommendations, effectively mitigating externalities caused by correlated changes across the population. By balancing individual modification costs with their impact on others, our method ensures a more equitable and efficient outcome. We show how this approach reframes the counterfactual explanation problem from an individual-centric task to a collective optimization problem. Augmenting our theoretical insights, we design and implement scalable algorithms for computing collective counterfactuals, showcasing their effectiveness and advantages over existing recourse methods, particularly in aligning with collective objectives.

Current 3D/4D generation methods are usually optimized for photorealism, efficiency, and aesthetics. However, they often fail to preserve the semantic identity of the subject across different viewpoints. Adapting generation methods with one or few images of a specific subject (also known as Personalization or Subject-driven generation) allows generating visual content that align with the identity of the subject. However, personalized 3D/4D generation is still largely underexplored. In this work, we introduce TIRE (Track, Inpaint, REsplat), a novel method for subject-driven 3D/4D generation. It takes an initial 3D asset produced by an existing 3D generative model as input and uses video tracking to identify the regions that need to be modified. Then, we adopt a subject-driven 2D inpainting model for progressively infilling the identified regions. Finally, we resplat the modified 2D multi-view observations back to 3D while still maintaining consistency. Extensive experiments demonstrate that our approach significantly improves identity preservation in 3D/4D generation compared to state-of-the-art methods. Our project website is available at https://zsh2000.github.io/track-inpaint-resplat.github.io/.

Safety is a fundamental challenge in reinforcement learning (RL), particularly in real-world applications such as autonomous driving, robotics, and healthcare. To address this, Constrained Markov Decision Processes (CMDPs) are commonly used to enforce safety constraints while optimizing performance. However, existing methods often suffer from significant safety violations or require a high sample complexity to generate near-optimal policies. We address two settings: relaxed feasibility, where small violations are allowed, and strict feasibility, where no violation is allowed. We propose a model-based primal-dual algorithm that balances regret and bounded constraint violations, drawing on techniques from online RL and constrained optimization. For relaxed feasibility, we prove that our algorithm returns an $\varepsilon$-optimal policy with $\varepsilon$-bounded violation with arbitrarily high probability, requiring $\tilde{O}\left(\frac{SAH^3}{\varepsilon^2}\right)$ learning episodes, matching the lower bound for unconstrained MDPs. For strict feasibility, we prove that our algorithm returns an $\varepsilon$-optimal policy with zero violation with arbitrarily high probability, requiring $\tilde{O}\left(\frac{SAH^5}{\varepsilon^2\zeta^2}\right)$ learning episodes, where $\zeta$ is the problem-dependent Slater constant characterizing the size of the feasible region. This result matches the lower bound for learning CMDPs with access to a generative model. Episodic tabular CMDPs serve as a crucial benchmark for safe RL, providing a structured environment for theoretical analysis and algorithmic validation. Our results demonstrate that learning CMDPs in an online setting is as easy as learning with a generative model and is no more challenging than learning unconstrained MDPs when small violations are allowed.

Fair classification is a critical challenge that has gained increasing importance due to international regulations and its growing use in high-stakes decision-making settings. Existing methods often rely on adversarial learning or distribution matching across sensitive groups; however, adversarial learning can be unstable, and distribution matching can be computationally intensive. To address these limitations, we propose a novel approach based on the characteristic function distance. Our method ensures that the learned representation contains minimal sensitive information while maintaining high effectiveness for downstream tasks. By utilizing characteristic functions, we achieve a more stable and efficient solution compared to traditional methods. Additionally, we introduce a simple relaxation of the objective function that guarantees fairness in common classification models with no performance degradation. Experimental results on benchmark datasets demonstrate that our approach consistently matches or achieves better fairness and predictive accuracy than existing methods. Moreover, our method maintains robustness and computational efficiency, making it a practical solution for real-world applications.

Large Language Models (LLMs) often struggle with mathematical reasoning tasks requiring precise, verifiable computation. While Reinforcement Learning (RL) from outcome-based rewards enhances text-based reasoning, understanding how agents autonomously learn to leverage external tools like code execution remains crucial. We investigate RL from outcome-based rewards for Tool-Integrated Reasoning, ZeroTIR, training base LLMs to spontaneously generate and execute Python code for mathematical problems without supervised tool-use examples. Our central contribution is we demonstrate that as RL training progresses, key metrics scale predictably. Specifically, we observe strong positive correlations where increased training steps lead to increases in the spontaneous code execution frequency, the average response length, and, critically, the final task accuracy. This suggests a quantifiable relationship between computational effort invested in training and the emergence of effective, tool-augmented reasoning strategies. We implement a robust framework featuring a decoupled code execution environment and validate our findings across standard RL algorithms and frameworks. Experiments show ZeroTIR significantly surpasses non-tool ZeroRL baselines on challenging math benchmarks. Our findings provide a foundational understanding of how autonomous tool use is acquired and scales within Agent RL, offering a reproducible benchmark for future studies. Code is released at \href{https://github.com/yyht/openrlhf_async_pipline}{https://github.com/yyht/openrlhf\_async\_pipline}.

Finding an $\epsilon$-stationary point of a nonconvex function with a Lipschitz continuous Hessian is a central problem in optimization. Regularized Newton methods are a classical tool and have been studied extensively, yet they still face a trade‑off between global and local convergence. Whether a parameter-free algorithm of this type can simultaneously achieve optimal global complexity and quadratic local convergence remains an open question. To bridge this long-standing gap, we propose a new class of regularizers constructed from the current and previous gradients, and leverage the conjugate gradient approach with a negative curvature monitor to solve the regularized Newton equation. The proposed algorithm is adaptive, requiring no prior knowledge of the Hessian Lipschitz constant, and achieves a global complexity of $O(\epsilon^{-\frac{3}{2}})$ in terms of the second-order oracle calls, and $\tilde O(\epsilon^{-\frac{7}{4}})$ for Hessian-vector products, respectively. When the iterates converge to a point where the Hessian is positive definite, the method exhibits quadratic local convergence. Preliminary numerical results, including training the physics-informed neural networks, illustrate the competitiveness of our algorithm.

Audio-visual event parsing plays a crucial role in understanding multimodal video content, but existing methods typically rely on offline processing of entire videos with huge model sizes, limiting their real-time applicability. We introduce Online Audio-Visual Event Parsing (On-AVEP), a novel paradigm for parsing audio, visual, and audio-visual events by sequentially analyzing incoming video streams. The On-AVEP task necessitates models with two key capabilities: (1) Accurate online inference, to effectively distinguish events with unclear and limited context in online settings, and (2) Real-time efficiency, to balance high performance with computational constraints. To cultivate these, we propose the $\textbf{Pre}$dictive $\textbf{F}$uture $\textbf{M}$odeling (PreFM) framework featured by (a) predictive multimodal future modeling to infer and integrate beneficial future audio-visual cues, thereby enhancing contextual understanding and (b) modality-agnostic robust representation along with focal temporal prioritization to improve precision and generalization. Extensive experiments on the UnAV-100 and LLP datasets show PreFM significantly outperforms state-of-the-art methods by a large margin with significantly fewer parameters, offering an insightful approach for real-time multimodal video understanding.

Humans naturally understand moments in a video by integrating visual and auditory cues. For example, localizing a scene in the video like “A scientist passionately speaks on wildlife conservation as dramatic orchestral music plays, with the audience nodding and applauding” requires simultaneous processing of visual, audio, and speech signals. However, existing models often struggle to effectively fuse and interpret audio information, limiting their capacity for comprehensive video temporal understanding. To address this, we present TriSense, a triple-modality large language model designed for holistic video temporal understanding through the integration of visual, audio, and speech modalities. Central to TriSense is a Query-Based Connector that adaptively reweights modality contributions based on the input query, enabling robust performance under modality dropout and allowing flexible combinations of available inputs. To support TriSense's multimodal capabilities, we introduce TriSense-2M, a high-quality dataset of over 2 million curated samples generated via an automated pipeline powered by fine-tuned LLMs. TriSense-2M includes long-form videos and diverse modality combinations, facilitating broad generalization. Extensive experiments across multiple benchmarks demonstrate the effectiveness of TriSense and its potential to advance multimodal video analysis.