NeurIPS 2025 Papers

Mixture-of-Experts (MoEs) achieve scalability by dynamically activating subsets of their components. Yet, understanding how expertise emerges through joint training of gating mechanisms and experts remains incomplete, especially in scenarios without clear task partitions. Motivated by inference costs and data heterogeneity, we study how joint training of gating functions and experts can dynamically allocate domain-specific expertise across multiple underlying data distributions. As an outcome of our framework, we develop an instance tailored specifically to decentralized training scenarios, introducing *Dynamically Decentralized Orchestration of MoEs* or *DDOME*. *DDOME* leverages heterogeneity emerging from distributional shifts across decentralized data sources to specialize experts dynamically. By integrating a pretrained common expert to inform a gating function, *DDOME* achieves personalized expert subset selection on-the-fly, facilitating just-in-time personalization. We empirically validate *DDOME* within a Federated Learning (FL) context: *DDOME* attains from 4\% up to an 24\% accuracy improvement over state-of-the-art FL baselines in image and text classification tasks, while maintaining competitive zero-shot generalization capabilities. Furthermore, we provide theoretical insights confirming that the joint gating-experts training is critical for achieving meaningful expert specialization.

Adapting a pretrained diffusion model to new objectives at inference time remains an open problem in generative modeling. Existing steering methods suffer from inaccurate value estimation, especially at high noise levels, which biases guidance. Moreover, information from past runs is not reused to improve sample quality, leading to inefficient use of compute. Inspired by the success of Monte Carlo Tree Search, we address these limitations by casting inference-time alignment as a search problem that reuses past computations. We introduce a tree-based approach that _samples_ from the reward-aligned target density by propagating terminal rewards back through the diffusion chain and iteratively refining value estimates with each additional generation. Our proposed method, Diffusion Tree Sampling (DTS), produces asymptotically exact samples from the target distribution in the limit of infinite rollouts, and its greedy variant Diffusion Tree Search (DTS*) performs a robust search for high reward samples. On MNIST and CIFAR-10 class-conditional generation, DTS matches the FID of the best-performing baseline with up to $5\times$ less compute. In text-to-image generation and language completion tasks, DTS* effectively searches for high reward samples that match best-of-N with $2\times$ less compute. By reusing information from previous generations, we get an _anytime algorithm_ that turns additional compute budget into steadily better samples, providing a scalable approach for inference-time alignment of diffusion models.

Graph Neural Networks (GNNs) are vulnerable to backdoor attacks. Existing defenses primarily rely on detecting structural anomalies, distributional outliers, or perturbation-induced prediction instability, which struggle to handle the more subtle, feature-based attacks that do not introduce obvious topological changes. Our empirical analysis reveals that both structure-based and feature-based attacks not only cause early loss convergence of target nodes but also induce a class-coherent loss drift, where this early convergence gradually spreads to nearby clean nodes, leading to significant distribution overlap. To address this issue, we propose LoSplit, the first training-time defense framework in graph that leverages this early-stage loss drift to accurately split target nodes. Our method dynamically selects epochs with maximal loss divergence, clusters target nodes via Gaussian Mixture Models (GMM), and applies a Decoupling-Forgetting strategy to break the association between target nodes and malicious label. Extensive experiments on multiple real-world datasets demonstrate the effectiveness of our approach, significantly reducing attack success rates while maintaining high clean accuracy across diverse backdoor attack strategies.

While data-driven methods such as neural operator have achieved great success in solving differential equations (DEs), they suffer from domain shift problems caused by different learning environments (with data bias or equation changes), which can be alleviated by transfer learning (TL). However, existing TL methods adopted in DEs problems lack either generalizability in general DEs problems or physics preservation during training. In this work, we focus on a general transfer learning method that adaptively correct the domain shift and preserve physical relation within the equation. Mathematically, we characterize the data domain as product distribution and the essential problems as distribution bias and operator bias. A Physics-preserved Optimal Tensor Transport (POTT) method that simultaneously admits generalizability to common DEs and physics preservation of specific problem is proposed to adapt the data-driven model to target domain, utilizing the pushforward distribution induced by the POTT map. Extensive experiments in simulation and real-world datasets demonstrate the superior performance, generalizability and physics preservation of the proposed POTT method.

*Can algebraic geometry enhance the sharpness, robustness, and interpretability of modern neural reasoning models by equipping them with a mathematically grounded inductive bias?* To answer this, we introduce Tropical Attention, an attention mechanism grounded in tropical geometry that lifts the attention kernel into tropical projective space, where reasoning is piecewise-linear and 1-Lipschitz, thus preserving the polyhedral decision structure inherent to combinatorial reasoning. We prove that multi-head Tropical Attention (MHTA) stacks universally approximate tropical circuits and realize tropical transitive closure through composition, achieving polynomial resource bounds without invoking recurrent mechanisms. These guarantees explain why the induced polyhedral decision boundaries remain sharp and scale-invariant, rather than smoothed by Softmax. Empirically, we show that Tropical Attention delivers stronger out-of-distribution generalization in both length and value, with high robustness against perturbative noise, and substantially faster inference with fewer parameters compared to Softmax-based and recurrent attention baselines, respectively. For the first time, we push the domain of neural algorithmic reasoning beyond **PTIME** problems to **NP-hard/complete** problems, paving the way toward sharper and more expressive Large Reasoning Models (LRMs) capable of tackling complex combinatorial challenges in Phylogenetics, Cryptography, Particle Physics, and Mathematical Discovery. The code is available at https://github.com/Baran-phys/Tropical-Attention/.

Human motion is inherently intentional, yet most motion modeling paradigms focus on low-level kinematics, overlooking the semantic and causal factors that drive behavior. Existing datasets further limit progress: they capture short, decontextualized actions in static scenes, providing little grounding for embodied reasoning. To address these limitations, we introduce $\textit{Intend to Move (I2M)}$, a large-scale, multimodal dataset for intention-grounded motion modeling. I2M contains 10.1 hours of two-person 3D motion sequences recorded in dynamic realistic home environments, accompanied by multi-view RGB-D video, 3D scene geometry, and language annotations of each participant’s evolving intentions. Benchmark experiments reveal a fundamental gap in current motion models: they fail to translate high-level goals into physically and socially coherent motion. I2M thus serves not only as a dataset but as a benchmark for embodied intelligence, enabling research on models that can reason about, predict, and act upon the ``why'' behind human motion.

Deep graph neural networks (GNNs) often suffer from oversmoothing, where node representations become overly homogeneous with increasing depth. While techniques like normalization, residual connections, and edge dropout have been proposed to mitigate oversmoothing, they are typically developed independently, with limited theoretical understanding of their underlying mechanisms. In this work, we present a unified theoretical perspective based on the framework of signed graphs, showing that many existing strategies implicitly introduce negative edges that alter message-passing to resist oversmoothing. However, we show that merely adding negative edges in an unstructured manner is insufficient—the asymptotic behavior of signed propagation depends critically on the strength and organization of positive and negative edges. To address this limitation, we leverage the theory of structural balance, which promotes stable, cluster-preserving dynamics by connecting similar nodes with positive edges and dissimilar ones with negative edges. We propose Structural Balanced Propagation (SBP), a plug-and-play method that assigns signed edges based on either labels or feature similarity to explicitly enhance structural balance in the constructed signed graphs. Experiments on nine benchmarks across both homophilic and heterophilic settings demonstrate that SBP consistently improves classification accuracy and mitigates oversmoothing, even at depths of up to 300 layers. Our results provide a principled explanation for prior oversmoothing remedies and introduce a new direction for signed message-passing design in deep GNNs. Our code is available at https://github.com/kokolerk/sbp.

We introduce a method based on Conformal Prediction (CP) to quantify the uncertainty of full ranking algorithms. We focus on a specific scenario where $n+m$ items are to be ranked by some ``black box'' algorithm. It is assumed that the relative (ground truth) ranking of $n$ of them is known. The objective is then to quantify the error made by the algorithm on the ranks of the $m$ new items among the total $(n+m)$. In such a setting, the true ranks of the $n$ original items in the total $(n+m)$ depend on the (unknown) true ranks of the $m$ new ones. Consequently, we have no direct access to a calibration set to apply a classical CP method. To address this challenge, we propose to construct distribution-free bounds of the unknown conformity scores using recent results on the distribution of conformal p-values. Using these scores upper bounds, we provide valid prediction sets for the rank of any item. We also control the false coverage proportion, a crucial quantity when dealing with multiple prediction sets. Finally, we empirically show on both synthetic and real data the efficiency of our CP method for state-of-the-art ranking algorithms such as RankNet or LambdaMart.

Vision-language models have been explored for radiology report generation with promising results. Yet, uncertainty elaborated in findings and the reasoning process for reaching clinical impressions are seldom explicitly modeled, reducing the clinical accuracy and trustworthiness of the generated reports. We present CURV, a novel framework that alleviates the limitations through integrated awareness of uncertainty and explicit reasoning capabilities. Our approach consists of three key components: (1) an uncertainty modeling mechanism that teaches the model to recognize and express appropriate levels of diagnostic confidence, (2) a structured reasoning framework that generates intermediate explanatory steps connecting visual findings to clinical impressions, and (3) a reasoning coherence reward that ensures logical consistency among findings, reasoning, and impressions. We implement CURV through a three-stage training pipeline that combines uncertainty-aware fine-tuning, reasoning initialization, and reinforcement learning. In particular, we adopt a comprehensive reward function addresses multiple aspects of report quality, incorporating medical term matching, uncertainty expression evaluation, and semantic coherence evaluation. Experimental results demonstrate that CURV generates clinically relevant reports with appropriate uncertainty expressions and transparent reasoning traces, significantly outperforming previous methods. CURV represents a substantial advancement toward interpretable and trustworthy AI-generated radiology reports, with broader implications for the deployment of vision-language models in high-stakes clinical environments where uncertainty awareness and reasoning transparency are essential.

We propose a new calibration method for survival models based on the Kolmogorov–Smirnov (KS) metric. Existing approaches—including conformal prediction, D-calibration, and Kaplan–Meier (KM)-based methods—often rely on heuristic binning or additional nonparametric estimators, which undermine their adaptability to continuous-time settings and complex model outputs. To address these limitations, we introduce a streamlined $\textit{KS metric-based post-processing}$ framework (KSP) that calibrates survival predictions without relying on discretization or KM estimation. This design enhances flexibility and broad applicability. We conduct extensive experiments on diverse real-world datasets using a variety of survival models. Empirical results demonstrate that our method consistently improves calibration performance over existing methods while maintaining high predictive accuracy. We also provide a theoretical analysis of the KS metric and discuss extensions to in-processing settings.

Recent advances in Large Multi-modal Models (LMMs) have demonstrated their remarkable success as general-purpose multi-modal assistants, with particular focuses on holistic image- and video-language understanding. Conversely, less attention has been given to scaling fine-grained pixel-level understanding capabilities, where the models are expected to realize pixel-level alignment between visual signals and language semantics. Some previous studies have applied LMMs to related tasks such as region-level captioning and referring expression segmentation. However, these models are limited to performing either referring or segmentation tasks independently and fail to integrate these fine-grained perception capabilities into visual reasoning. To bridge this gap, we propose UniPixel, a large multi-modal model capable of flexibly comprehending visual prompt inputs and generating mask-grounded responses. Our model distinguishes itself by seamlessly integrating pixel-level perception with general visual understanding capabilities. Specifically, UniPixel processes visual prompts and generates relevant masks on demand, and performs subsequent reasoning conditioning on these intermediate pointers during inference, thereby enabling fine-grained pixel-level reasoning. The effectiveness of our approach has been verified on 10 benchmarks across a diverse set of tasks, including pixel-level referring/segmentation and object-centric understanding in images/videos. A novel PixelQA task that jointly requires referring, segmentation, and question answering is also designed to verify the flexibility of our method.

Scene understanding in adverse conditions, such as fog, snow, and night, is challenging due to the visual appearance degeneration. In this context, we propose a Cross-modal Semantic Compensation Adaptation method (CroPe) for scene understanding. Distinct from the existing methods, which only use the visual information to learn the domain-invariant features, CroPe establishes a visual-textual paradigm which provides textual semantic compensation for visual features, enabling the model to learn more consistent representations. We propose the Complementary Perceptual Text Generation (CPTG) module which generates a set of multi-level complementary-perceptive text embeddings incorporating both generalization and domain awareness. To achieve cross-modal semantic compensation, the Reverse Chain Text-Visual Fusion (RCTVF) module is developed. By the unified attention and reverse decoding chain, compensation information is successively fused to the visual features from the deep (semantic dense) to shallow (semantic sparse) features, maximizing compensation gain. CroPe yields competitive results under all adverse conditions and significantly improves the state-of-the-art performance by 6.5 mIoU for ACDC-Night dataset and 1.2 mIoU for ACDC-All dataset, respectively.

Three-dimensional Gaussian Splatting (3DGS) has recently emerged as an efficient representation for novel-view synthesis, achieving impressive visual quality. However, in scenes dominated by large and low-texture regions, common in indoor environments, the photometric loss used to optimize 3DGS yields ambiguous geometry and fails to recover high-fidelity 3D surfaces. To overcome this limitation, we introduce PlanarGS, a 3DGS-based framework tailored for indoor scene reconstruction. Specifically, we design a pipeline for Language-Prompted Planar Priors (LP3) that employs a pretrained vision-language segmentation model and refines its region proposals via cross-view fusion and inspection with geometric priors. 3D Gaussians in our framework are optimized with two additional terms: a planar prior supervision term that enforces planar consistency, and a geometric prior supervision term that steers the Gaussians toward the depth and normal cues. We have conducted extensive experiments on standard indoor benchmarks. The results show that PlanarGS reconstructs accurate and detailed 3D surfaces, consistently outperforming state-of-the-art methods by a large margin. Project page: https://planargs.github.io

Achieving immersive auditory experiences in virtual environments requires flexible sound modeling that supports dynamic source positions. In this paper, we introduce a task called resounding, which aims to estimate room impulse responses at arbitrary emitter location from a sparse set of measured emitter positions, analogous to the relighting problem in vision. We leverage the reciprocity property and introduce Versa, a physics-inspired approach to facilitating acoustic field learning. Our method creates physically valid samples with dense virtual emitter positions by exchanging emitter and listener poses. We also identify challenges in deploying reciprocity due to emitter/listener gain patterns and propose a self-supervised learning approach to address them. Results show that Versa substantially improve the performance of acoustic field learning on both simulated and real-world datasets across different metrics. Perceptual user studies show that Versa can greatly improve the immersive spatial sound experience.

Large-scale, high-quality data is essential for advancing the reasoning capabilities of large language models (LLMs). As publicly available Internet data becomes increasingly scarce, synthetic data has emerged as a crucial research direction. However, existing data synthesis methods often suffer from limited scalability, insufficient sample diversity, and a tendency to overfit to seed data, which constrains their practical utility. In this paper, we present \textit{\textbf{GRIP}}, a \textbf{G}raph-based \textbf{R}easoning \textbf{I}nstruction \textbf{P}roducer that efficiently synthesizes high-quality and diverse reasoning instructions. \textit{GRIP} constructs a knowledge graph by extracting high-level concepts from seed data, and uniquely leverages both explicit and implicit relationships within the graph to drive large-scale and diverse instruction data synthesis, while employing open-source multi-model supervision to ensure data quality. We apply \textit{GRIP} to the critical and challenging domain of mathematical reasoning. Starting from a seed set of 7.5K math reasoning samples, we construct \textbf{GRIP-MATH}, a dataset containing 2.1 million synthesized question-answer pairs. Compared to similar synthetic data methods, \textit{GRIP} achieves greater scalability and diversity while also significantly reducing costs. On mathematical reasoning benchmarks, models trained with GRIP-MATH demonstrate substantial improvements over their base models and significantly outperform previous data synthesis methods.

Accelerating model convergence in resource-constrained environments is essential for fast and efficient neural network training. This work presents learn2mix, a new training strategy that adaptively adjusts class proportions within batches, focusing on classes with higher error rates. Unlike classical training methods that use static class proportions, learn2mix continually adapts class proportions during training, leading to faster convergence. Empirical evaluations on benchmark datasets show that neural networks trained with learn2mix converge faster than those trained with existing approaches, achieving improved results for classification, regression, and reconstruction tasks under limited training resources and with imbalanced classes. Our empirical findings are supported by theoretical analysis.

Weather prediction is a critical task for human society, where impressive progress has been made by training artificial intelligence weather prediction (AIWP) methods with reanalysis data. However, reliance on reanalysis data limits the AIWPs with shortcomings, including data assimilation biases and temporal discrepancies. To liberate AIWPs from the reanalysis data, observation forecasting emerges as a transformative paradigm for weather prediction. One of the key challenges in observation forecasting is learning spatiotemporal dynamics across disparate measurement systems with irregular high-resolution observation data, which constrains the design and prediction of AIWPs. To this end, we propose our DAWP as an innovative framework to enable AIWPs to operate in a complete observation space by initialization with an artificial intelligence data assimilation (AIDA) module. Specifically, our AIDA module applies a mask multi-modality autoencoder (MMAE) for assimilating irregular satellite observation tokens encoded by mask ViT-VAEs. For AIWP, we introduce a spatiotemporal decoupling transformer with cross-regional boundary conditioning (CBC), learning the dynamics in observation space, to enable sub-image-based global observation forecasting. Comprehensive experiments demonstrate that AIDA initialization significantly improves the roll-out and efficiency of AIWP. Additionally, we show that DAWP holds promising potential to be applied in global precipitation forecasting.

Retrosynthetic planning is a fundamental task in chemical discovery. Due to the vast combinatorial search space, identifying viable synthetic routes remains a significant challenge--even for expert chemists. Recent advances in Large Language Models (LLMs), particularly equipped with reinforcement learning, have demonstrated strong human-like reasoning and planning abilities, especially in mathematics and code problem solving. This raises a natural question: Can the reasoning capabilities of LLMs be harnessed to develop an AI chemist capable of learning effective policies for multi-step retrosynthesis? In this study, we introduce Retro-R1, a novel LLM-based retrosynthesis agent trained via reinforcement learning to design molecular synthesis pathways. Unlike prior approaches, which typically rely on single-turn, question-answering formats, Retro-R1 interacts dynamically with plug-in single-step retrosynthesis tools and learns from environmental feedback. Experimental results show that Retro-R1 achieves a 55.79\% pass@1 success rate, surpassing the previous state of the art by 8.95\%. Notably, Retro-R1 demonstrates strong generalization to out-of-domain test cases, where existing methods tend to fail despite their high in-domain performance. Our work marks a significant step toward equipping LLMs with advanced, chemist-like reasoning abilities, highlighting the promise of reinforcement learning for enabling data-efficient, generalizable, and sophisticated scientific problem-solving in LLM-based agents.

Spiking Neural Networks (SNNs) often rely on rate coding, where high-precision inference depends on long time-steps, leading to significant latency and energy cost—especially for ANN-to-SNN conversions. To address this, we propose Adaptive Fission, a post-training encoding technique that selectively splits high-sensitivity neurons into groups with varying scales and weights. This enables neuron-specific, on-demand precision and threshold allocation while introducing minimal spatial overhead. As a generalized form of population coding, it seamlessly applies to a wide range of pretrained SNN architectures without requiring additional training or fine-tuning. Experiments on neuromorphic hardware demonstrate up to 80\% reductions in latency and power consumption without degrading accuracy.