NeurIPS 2025 Papers

Predicting the behavior of complex systems is critical in many scientific and engineering domains, and hinges on the model’s ability to capture their underlying dynamics. Existing methods encode the intrinsic dynamics of high-dimensional observations through latent representations and predict autoregressively. However, these latent representations lose the inherent spatial structure of spatiotemporal dynamics, leading to the predictor's inability to effectively model spatial interactions and neglect emerging dynamics during long-term prediction. In this work, we propose SparseDiff, introducing a test-time adaptation strategy to dynamically update the encoding scheme to accommodate emergent spatiotemporal structures during the long-term evolution of the system. Specifically, we first design a codebook-based sparse encoder, which coarsens the continuous spatial domain into a sparse graph topology. Then, we employ a graph neural ordinary differential equation to model the dynamics and guide a diffusion decoder for reconstruction. SparseDiff autoregressively predicts the spatiotemporal evolution and adjust the sparse topological structure to adapt to emergent spatiotemporal patterns by adaptive re-encoding. Extensive evaluations on representative systems demonstrate that SparseDiff achieves an average prediction error reduction of 49.99\% compared to baselines, requiring only 1\% of the spatial resolution.

Existing feedforward subject-driven video customization methods mainly study single-subject scenarios due to the difficulty of constructing multi-subject training data pairs. Another challenging problem that how to use the signals such as depth, mask, camera, and text prompts to control and edit the subject in the customized video is still less explored. In this paper, we first propose a data construction pipeline, VideoCus-Factory, to produce training data pairs for multi-subject customization from raw videos without labels and control signals such as depth-to-video and mask-to-video pairs. Based on our constructed data, we develop an Image-Video Transfer Mixed (IVTM) training with image editing data to enable instructive editing for the subject in the customized video. Then we propose a diffusion Transformer framework, OmniVCus, with two embedding mechanisms, Lottery Embedding (LE) and Temporally Aligned Embedding (TAE). LE enables inference with more subjects by using the training subjects to activate more frame embeddings. TAE encourages the generation process to extract guidance from temporally aligned control signals by assigning the same frame embeddings to the control and noise tokens. Experiments demonstrate that our method significantly surpasses state-of-the-art methods in both quantitative and qualitative evaluations. Project page is at https://caiyuanhao1998.github.io/project/OmniVCus/

Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn–Sham equations. Recently, deep learning methods are gaining attention as a way to bypass this step by directly predicting the Hamiltonian. However, they rely on deterministic regression and do not consider the highly structured nature of Hamiltonians. In this work, we propose QHFlow, a high-order equivariant flow matching framework that generates Hamiltonian matrices conditioned on molecular geometry. Flow matching models continuous-time trajectories between simple priors and complex targets, learning the structured distributions over Hamiltonians instead of direct regression. To further incorporate symmetry, we use a neural architecture that predicts SE(3)-equivariant vector fields, improving accuracy and generalization across diverse geometries. To further enhance physical fidelity, we additionally introduce a fine-tuning scheme to align predicted orbital energies with the target. QHFlow achieves state-of-the-art performance, reducing Hamiltonian error by 71% on MD17 and 53% on QH9. Moreover, we further show that QHFlow accelerates the DFT process without trading off the solution quality when initializing SCF iterations with the predicted Hamiltonian, significantly reducing the number of iterations and runtime.

Text-to-image (T2I) diffusion models have achieved impressive image generation quality and are increasingly fine-tuned for personalized applications. However, these models often inherit unsafe behaviors from toxic pretraining data, raising growing safety concerns. While recent safety-driven unlearning methods have made promising progress in suppressing model toxicity, they are found to be fragile to downstream fine-tuning, as we reveal that state-of-the-art methods largely fail to retain their effectiveness even when fine-tuned on entirely benign datasets. To mitigate this problem, in this paper, we propose ResAlign, a safety-driven unlearning framework with enhanced resilience against downstream fine-tuning. By modeling downstream fine-tuning as an implicit optimization problem with a Moreau envelope-based reformulation, ResAlign enables efficient gradient estimation to minimize the recovery of harmful behaviors. Additionally, a meta-learning strategy is proposed to simulate a diverse distribution of fine-tuning scenarios to improve generalization. Extensive experiments across a wide range of datasets, fine-tuning methods, and configurations demonstrate that ResAlign consistently outperforms prior unlearning approaches in retaining safety, while effectively preserving benign generation capability. Our code and pretrained models are publicly available at https://github.com/AntigoneRandy/ResAlign.

Recent advances in 3D Gaussian diffusion models suffer from time-intensive denoising and post-denoising processing due to the massive number of Gaussian primitives, resulting in slow generation and limited scalability along sampling trajectories. To improve the efficiency of 3D diffusion models, we propose $\textbf{TRIM}$ ($\textbf{T}$rajectory $\textbf{R}$eduction and $\textbf{I}$nstance $\textbf{M}$ask denoising), a post-training approach that incorporates both temporal and spatial trimming strategies, to accelerate inference without compromising output quality while supporting the inference-time scaling for Gaussian diffusion models. Instead of scaling denoising trajectories in a costly end-to-end manner, we develop a lightweight selector model to evaluate latent Gaussian primitives derived from multiple sampled noises, enabling early trajectory reduction by selecting candidates with high-quality potential. Furthermore, we introduce instance mask denoising to prune learnable Gaussian primitives by filtering out redundant background regions, reducing inference computation at each denoising step. Extensive experiments and analysis demonstrate that TRIM significantly improves both the efficiency and quality of 3D generation.

Differentiable economics—the use of deep learning for auction design—has driven progress in multi-item auction design with additive and unit-demand valuations. However, there has been little progress for combinatorial auctions (CAs), even in the simplest and yet important single bidder case, due to exponential growth of the bundle space with the number of items. We address this challenge by introducing a deep network architecture for a menu-based CA, which supports the first dominant-strategy incentive compatible (DSIC), revenue-optimizing single-bidder CA. Our idea is to generate a bundle distribution through an ordinary differential equation (ODE) applied to a tractable initial distribution. The BundleFlow method learns suitable ODE-based transforms, one for each menu element, to optimize expected revenue. BundleFlow achieves up to 2.23$\times$ higher revenue than baselines on standard CA testbeds and scales up to 500 items. Compared with other menu-learning baselines, BundleFlow also reduces training iterations by 3.6-9.5$\times$ and cuts training time by about 80% in settings with 50 and 100 items.

Generating realistic time series samples is crucial for stress-testing models and protecting user privacy by using synthetic data. In engineering and safety-critical applications, these samples must meet certain hard constraints that are domain-specific or naturally imposed by physics or nature. Consider, for example, generating electricity demand patterns with constraints on peak demand times. This can be used to stress-test the functioning of power grids during adverse weather conditions. Existing approaches for generating constrained time series are either not scalable or degrade sample quality. To address these challenges, we introduce Constrained Posterior Sampling (CPS), a diffusion-based sampling algorithm that aims to project the posterior mean estimate into the constraint set after each denoising update. Notably, CPS scales to a large number of constraints ($\sim100$) without requiring additional training. We provide theoretical justifications highlighting the impact of our projection step on sampling. Empirically, CPS outperforms state-of-the-art methods in sample quality and similarity to real time series by around 70\% and 22\%, respectively, on real-world stocks, traffic, and air quality datasets.

Latent diffusion models (LDMs) dominate high-quality image generation, yet integrating representation learning with generative modeling remains a challenge. We introduce a novel generative image modeling framework that seamlessly bridges this gap by leveraging a diffusion model to jointly model low-level image latents (from a variational autoencoder) and high-level semantic features (from a pretrained self-supervised encoder like DINO). Our latent-semantic diffusion approach learns to generate coherent image-feature pairs from pure noise, significantly enhancing both generative quality and training efficiency, all while requiring only minimal modifications to standard Diffusion Transformer architectures. By eliminating the need for complex distillation objectives, our unified design simplifies training and unlocks a powerful new inference strategy: Representation Guidance, which leverages learned semantics to steer and refine image generation. Evaluated in both conditional and unconditional settings, our method delivers substantial improvements in image quality and training convergence speed, establishing a new direction for representation-aware generative modeling.

Efficient online decision-making in contextual bandits is challenging, as methods without informative priors often suffer from computational or statistical inefficiencies. In this work, we leverage pre-trained diffusion models as expressive priors to capture complex action dependencies and develop a practical algorithm that efficiently approximates posteriors under such priors, enabling both fast updates and sampling. Empirical results demonstrate the effectiveness and versatility of our approach across diverse contextual bandit settings.

Hand-Object Interaction (HOI) generation has significant application potential. However, current 3D HOI motion generation approaches heavily rely on predefined 3D object models and lab-captured motion data, limiting generalization capabilities. Meanwhile, HOI video generation methods prioritize pixel-level visual fidelity, often sacrificing physical plausibility. Recognizing that visual appearance and motion patterns share fundamental physical laws in the real world, we propose a novel framework that combines visual priors and dynamic constraints within a synchronized diffusion process to generate the HOI video and motion simultaneously. To integrate the heterogeneous semantics, appearance, and motion features, our method implements tri-modal adaptive modulation for feature aligning, coupled with 3D full-attention for modeling inter- and intra-modal dependencies. Furthermore, we introduce a vision-aware 3D interaction diffusion model that generates explicit 3D interaction sequences directly from the synchronized diffusion outputs, then feeds them back to establish a closed-loop feedback cycle. This architecture eliminates dependencies on predefined object models or explicit pose guidance while significantly enhancing video-motion consistency. Experimental results demonstrate our method's superiority over state-of-the-art approaches in generating high-fidelity, dynamically plausible HOI sequences, with notable generalization capabilities in unseen real-world scenarios. Project page at [https://droliven.github.io/SViMo_project](https://droliven.github.io/SViMo_project).

Latent Diffusion Models (LDMs) have markedly advanced the quality of image inpainting and local editing. However, the inherent latent compression often introduces pixel-level inconsistencies, such as chromatic shifts, texture mismatches, and visible seams along editing boundaries. Existing remedies, including background-conditioned latent decoding and pixel-space harmonization, usually fail to fully eliminate these artifacts in practice and do not generalize well across different latent representations or tasks. We introduce PixPerfect, a pixel‐level refinement framework that delivers seamless, high-fidelity local edits across diverse LDM architectures and tasks. PixPerfect leverages (i) a differentiable discriminative pixel space that amplifies and suppresses subtle color and texture discrepancies, (ii) a comprehensive artifact simulation pipeline that exposes the refiner to realistic local editing artifacts during training, and (iii) a direct pixel-space refinement scheme that ensures broad applicability across diverse latent representations and tasks. Extensive experiments on inpainting, object removal, and insertion benchmarks demonstrate that PixPerfect substantially enhances perceptual fidelity and downstream editing performance, establishing a new standard for robust and high-fidelity localized image editing.

Animated QR codes present an exciting frontier for dynamic content delivery and digital interaction. However, despite their potential, there has been no prior work focusing on the generation of animated QR codes that are both visually appealing and universally scannable. In this paper, we introduce AnimateQR, **the first generative framework** for creating **animated QR codes** that balance aesthetic flexibility with scannability. Unlike previous methods that focus on static QR codes, AnimateQR leverages **hierarchical luminance guidance** and **progressive spatiotemporal control** to produce high-quality dynamic QR codes. Our first innovation is a multi-scale hierarchical control signal that adjusts luminance across different spatial scales, ensuring that the QR code remains decodable while allowing for artistic expression. The second innovation is a progressive control mechanism that dynamically adjusts spatiotemporal guidance throughout the diffusion denoising steps, enabling fine-grained balance between visual quality and scannability. Extensive experimental results demonstrate that AnimateQR achieves state-of-the-art performance in both decoding success rates (96\% vs. 56\% baseline) and visual quality (user preference: 7.2 vs. 2.3 on a 10-point scale). Codes are availble at https://github.com/mulns/AnimateQR.

Recent advances in diffusion models have enabled high-quality video generation, but the additional temporal dimension significantly increases computational costs, making training and inference on long videos prohibitively expensive. In this paper, we identify a phenomenon we term Spatiotemporal Energy Decay in video diffusion models: post-softmax attention scores diminish as spatial and temporal distance between tokens increase, akin to the physical decay of signal or waves over space and time in nature. Motivated by this, we propose Radial Attention, a scalable sparse attention mechanism with $\mathcal{O}(n \log n)$ complexity that translates energy decay into exponentially decaying compute density, which is significantly more efficient than standard $\mathcal{O}(n^2)$ dense attention and more expressive than linear attention. Specifically, Radial Attention employs a simple, static attention mask where each token attends to spatially nearby tokens, with the attention window size shrinking with temporal distance. Moreover, it allows pre-trained video diffusion models to extend their generation length with efficient LoRA-based fine-tuning. Extensive experiments show that \method maintains video quality across Wan2.1-14B, HunyuanVideo, and Mochi 1, achieving up to a 1.9× speedup over the original dense attention. With minimal tuning, it enables video generation up to 4× longer while reducing training costs by up to 4.4× compared to direct fine-tuning and accelerating inference by up to 3.7× compared to dense attention inference. Code is released at https://github.com/mit-han-lab/radial-attention.

Backdoor learning is a critical research topic for understanding the vulnerabilities of deep neural networks. While the diffusion model (DM) has been broadly deployed in public over the past few years, the understanding of its backdoor vulnerability is still in its infancy compared to the extensive studies in discriminative models. Recently, many different backdoor attack and defense methods have been proposed for DMs, but a comprehensive benchmark for backdoor learning on DMs is still lacking. This absence makes it difficult to conduct fair comparisons and thoroughly evaluate existing approaches, thus hindering future research progress. To address this issue, we propose *BackdoorDM*, the first comprehensive benchmark designed for backdoor learning on DMs. It comprises nine state-of-the-art (SOTA) attack methods, four SOTA defense strategies, and three useful visualization analysis tools. We first systematically classify and formulate the existing literature in a unified framework, focusing on three different backdoor attack types and five backdoor target types, which are restricted to a single type in discriminative models. Then, we systematically summarize the evaluation metrics for each type and propose a unified backdoor evaluation method based on multimodal large language model (MLLM). Finally, we conduct a comprehensive evaluation and highlight several important conclusions. We believe that BackdoorDM will help overcome current barriers and contribute to building a trustworthy artificial intelligence generated content (AIGC) community. The codes are released in https://github.com/linweiii/BackdoorDM.

The remarkable progress in neural-network-driven visual data generation, especially with neural rendering techniques like Neural Radiance Fields and 3D Gaussian splatting, offers a powerful alternative to GANs and diffusion models. These methods can generate high-fidelity images and lifelike avatars, highlighting the need for robust detection methods. However, the lack of any large dataset containing images from neural rendering methods becomes a bottleneck for the detection of such sophisticated fake images. To address this limitation, we introduce NeuroRenderedFake, a comprehensive benchmark for evaluating emerging fake image detection methods. Our key contributions are threefold: (1) A large-scale dataset of fake images synthesized using state-of-the-art neural rendering techniques, significantly expanding the scope of fake image detection beyond generative models; (2) A cross-domain evaluation protocol designed to assess the domain gap and common artifacts between generative and neural rendering-based fake images; and (3) An in-depth spectral energy analysis that reveals how frequency domain characteristics influence the performance of fake image detectors. We train representative detectors, based on spatial, spectral, and multimodal architectures, on fake images generated by both generative and neural rendering models. We evaluate these detectors on 15 groups of fake images synthesized by cutting-edge neural rendering models, generative models, and combined methods that can exhibit artifacts from both domains. Additionally, we provide insightful findings through detailed experiments on degraded fake image detection and the impact of spectral features, aiming to advance research in this critical area.

This paper's primary objective is to develop a robust generalist perception model capable of addressing multiple tasks under constraints of computational resources and limited training data. We leverage text-to-image diffusion models pre-trained on billions of images and successfully introduce our DICEPTION, a visual generalist model. Exhaustive evaluations demonstrate that DICEPTION effectively tackles diverse perception tasks, even achieving performance comparable to SOTA single-task specialist models. Specifically, we achieve results on par with SAM-vit-h using only 0.06% of their data (e.g., 600K vs.\ 1B pixel-level annotated images). We designed comprehensive experiments on architectures and input paradigms, demonstrating that the key to successfully re-purposing a single diffusion model for multiple perception tasks lies in maximizing the preservation of the pre-trained model's prior knowledge. Consequently, DICEPTION can be trained with substantially lower computational costs than conventional models requiring training from scratch. Furthermore, adapting DICEPTION to novel tasks is highly efficient, necessitating fine-tuning on as few as 50 images and approximately 1% of its parameters. Finally, we demonstrate that a subtle application of classifier-free guidance can improve the model's performance on depth and normal estimation. We also show that pixel-aligned training, as is characteristic of perception tasks, significantly enhances the model's ability to preserve fine details. DICEPTION offers valuable insights and presents a promising direction for the development of advanced diffusion-based visual generalist models.

Optimal Transport (OT) has attracted significant interest in the machine learning community, not only for its ability to define meaningful distances between probability distributions -- such as the Wasserstein distance -- but also for its formulation of OT plans. Its computational complexity remains a bottleneck, though, and slicing techniques have been developed to scale OT to large datasets. Recently, a novel slicing scheme, dubbed min-SWGG, lifts a single one-dimensional plan back to the original multidimensional space, finally selecting the slice that yields the lowest Wasserstein distance as an approximation of the full OT plan. Despite its computational and theoretical advantages, min-SWGG inherits typical limitations of slicing methods: (i) the number of required slices grows exponentially with the data dimension, and (ii) it is constrained to linear projections. Here, we reformulate min-SWGG as a bilevel optimization problem and propose a differentiable approximation scheme to efficiently identify the optimal slice, even in high-dimensional settings. We furthermore define its generalized extension for accommodating data living on manifolds. Finally, we demonstrate the practical value of our approach in various applications, including gradient flows on manifolds and high-dimensional spaces, as well as a novel sliced OT-based conditional flow matching for image generation -- where fast computation of transport plans is essential.

Outdoor 3D semantic scene generation produces realistic and semantically rich environments for applications such as urban simulation and autonomous driving. However, advances in this direction are constrained by the absence of publicly available, well-annotated datasets. We introduce SketchSem3D, the first large‑scale benchmark for generating 3D outdoor semantic scenes from abstract freehand sketches and pseudo‑labeled annotations of satellite images. SketchSem3D includes two subsets, Sketch-based SemanticKITTI and Sketch-based KITTI-360 (containing LiDAR voxels along with their corresponding sketches and annotated satellite images), to enable standardized, rigorous, and diverse evaluations. We also propose Cylinder Mamba Diffusion (CymbaDiff) that significantly enhances spatial coherence in outdoor 3D scene generation. CymbaDiff imposes structured spatial ordering, explicitly captures cylindrical continuity and vertical hierarchy, and preserves both physical neighborhood relationships and global context within the generated scenes. Extensive experiments on SketchSem3D demonstrate that CymbaDiff achieves superior semantic consistency, spatial realism, and cross-dataset generalization. The code and dataset will be available at here.

Diffusion models show promise for image restoration, but existing methods often struggle with inconsistent fidelity and undesirable artifacts. To address this, we introduce Kernel Density Steering (KDS), a novel inference-time framework promoting robust, high-fidelity outputs through explicit local mode-seeking. KDS employs an $N$-particle ensemble of diffusion samples, computing patch-wise kernel density estimation gradients from their collective outputs. These gradients steer patches in each particle towards shared, higher-density regions identified within the ensemble. This collective local mode-seeking mechanism, acting as "collective wisdom", steers samples away from spurious modes prone to artifacts, arising from independent sampling or model imperfections, and towards more robust, high-fidelity structures. This allows us to obtain better quality samples at the expense of higher compute by simultaneously sampling multiple particles. As a plug-and-play framework, KDS requires no retraining or external verifiers, seamlessly integrating with various diffusion samplers. Extensive numerical validations demonstrate KDS substantially improves both quantitative and qualitative performance on challenging real-world super-resolution and image inpainting tasks.