ICML 2026 论文列表

Elucidating molecular structures from spectra is a foundational problem in chemical and materials characterization, yet remains challenging due to spectral ambiguity and the vast molecular space. Although recent diffusion-based generators show strong promise for spectra-conditioned elucidation, existing methods struggle to learn robust spectra-structure relationships from limited paired data when relying solely on global spectral representation. Moreover, the repeated full sampling inference strategy incurs substantial computation overhead. To address these limitations, we propose MAST, a Motif-Augmented diffusion framework with Search Tree, for joint 2D-3D spectroscopic molecular structure elucidation. MAST introduces explicit, interpretable motif priors as intermediate evidences throughout denoising, reducing conditional ambiguity and facilitating spectra-conditioned optimization. We further cast diffusion sampling as reward-guided tree search to prioritize high-reward denoising trajectories, yielding a compact set of spectra-consistent candidates under limited budgets. On the QM9S multi-spectra benchmark, MAST achieves 94.89% exact recovery and improves 3D fidelity, while preserving high chemical validity and stability. Code is available at https://github.com/Jia040223/MAST.

Computational modeling of single-cell gene expression is crucial for understanding cellular processes, but generating realistic expression profiles remains a major challenge. This difficulty arises from the count nature of gene expression data and complex latent dependencies among genes. Existing generative models often impose artificial gene orderings or rely on shallow neural network architectures. We introduce a scalable latent diffusion model for single-cell gene expression data, which we refer to as scLDM, that respects the fundamental exchangeability property of the data. Our VAE uses fixed-size latent variables leveraging a unified Multi-head Cross-Attention Block (MCAB) architecture, which serves dual roles: permutation-invariant pooling in the encoder and permutation-equivariant unpooling in the decoder. We enhance this framework by replacing the Gaussian prior with a latent diffusion model using Diffusion Transformers and linear interpolants, enabling high-quality generation with multi-conditional classifier-free guidance. We show its superior performance in a variety of experiments for both observational and perturbational single-cell data, as well as downstream tasks like cell-level classification.

Classifier-free guidance (CFG) is a widely used technique for controllable generation in diffusion and flow-based models. Despite its empirical success, CFG relies on a heuristic linear extrapolation that is often sensitive to the guidance scale. In this work, we provide a principled interpretation of CFG through the lens of optimization. We demonstrate that the velocity field in flow matching corresponds to the gradient of a sequence of smoothed distance functions, which guides latent variables toward the scaled target image set. This perspective reveals that the standard CFG formulation is an approximation of this gradient, where the prediction gap, the discrepancy between conditional and unconditional outputs, governs guidance sensitivity. Leveraging this insight, we reformulate the CFG sampling as a homotopy optimization with a manifold constraint. This formulation necessitates a manifold projection step, which we implement via an incremental gradient descent scheme during sampling. To improve computational efficiency and stability, we further enhance this iterative process with Anderson Acceleration without requiring additional model evaluations. Our proposed methods are training-free and consistently refine generation fidelity, prompt alignment, and robustness to the guidance scale. We validate their effectiveness across diverse benchmarks, demonstrating significant improvements on large-scale models such as DiT-XL-2-256, Flux, and Stable Diffusion 3.5. Code is available at https://github.com/LeonSuZhengYi/CFG-MP.

Diffusion models have achieved state-of-the-art performance in generating images, audio, and video, but their adaptation to text remains challenging due to its discrete nature. Prior approaches either apply Gaussian diffusion in continuous latent spaces, which inherits semantic structure but struggles with token decoding, or operate in categorical simplex space, which respect discreteness but disregard semantic relation between tokens. In this paper, we propose Smoothing Diffusion on Token Embeddings (Smoothie), a novel diffusion method that combines the strengths of both approaches by progressively smoothing token embeddings based on semantic similarity. This technique enables gradual information removal while maintaining a natural decoding process. Experimental results on several sequence-to-sequence and unconditional generation tasks demonstrate that Smoothie outperforms existing diffusion-based models in generation quality. Furthermore, ablation studies show that our proposed diffusion space yields better performance than both the standard embedding space and the categorical simplex.

Deep learning has revolutionized weather forecasting, but many challenges remain, including climate modeling. Moreover, the current landscape remains fragmented: highly specialized models are typically trained individually for distinct tasks. To unify this landscape, we introduce WIND, a single pre-trained foundation model capable of replacing specialized baselines across a vast array of tasks. Crucially, in contrast to previous atmospheric foundation models, we achieve this without any task-specific fine-tuning. To learn a robust, task-agnostic prior of the atmosphere, we pre-train WIND with a self-supervised video reconstruction objective, utilizing an unconditional video diffusion model to iteratively reconstruct atmospheric dynamics from a noisy state. At inference, we frame diverse domain-specific problems strictly as inverse problems and solve them via posterior sampling. This unified approach allows us to tackle highly relevant weather and climate problems, including probabilistic forecasting, spatial and temporal downscaling, reconstruction of spatial fields from sparse observations and enforcing global dry air mass conservation. We further demonstrate how WIND can be applied to explore extreme weather events under prescribed out-of-distribution thermodynamic perturbations. By combining generative video modeling with inverse problem solving, WIND offers a computationally efficient alternative for AI-based atmospheric modeling.

Diffusion models deliver state-of-the-art image quality but are expensive to deploy. Post-training quantization (PTQ) can shrink models and speed up inference, yet residual quantization errors distort the diffusion distribution (the timestep-wise marginal over $\boldsymbol{x}_t$), degrading sample quality. We propose a distribution-preserving framework that absorbs quantization error into the generative process without changing architecture or adding steps. Deformable Noise Scheduler (DNS) reinterprets quantization as a principled timestep shift, mapping the quantized prediction distribution $\boldsymbol{x}_t$ back onto the original diffusion distribution so that the target marginal is preserved. Unlike trajectory-preserving or noise-injection methods limited to stochastic samplers, our approach preserves the distribution under both stochastic and deterministic samplers and extends to flow-matching with Gaussian conditional paths. It is plug-and-play and complements existing PTQ schemes. Empirically, our method consistently enhances generation quality across diverse backbones and existing PTQ baselines. Notably, when further quantizing the FP16 LoRA branch of SVDQuant to enable fully integer inference, our approach effectively mitigates the performance drop, reducing FID from 27.16 to 26.22. Code is available at https://github.com/ZephyrYoung-eYuan/DNS_AQE

Controllable diffusion generation often relies on various heuristics that are seemingly disconnected without a unified understanding. We bridge this gap with Diffusion Controller (DiffCon), a unified control-theoretic view that casts reverse diffusion sampling as state-only stochastic control within (generalized) linearly-solvable Markov Decision Processes (LS-MDPs). Under this framework, control acts by reweighting the pretrained reverse-time transition kernels, balancing terminal objectives against an $f$-divergence cost. From the resulting optimality conditions, we derive practical reinforcement learning methods for diffusion fine-tuning: (i) $f$-divergence-regularized policy-gradient updates, including a PPO-style rule, and (ii) a regularizer-determined reward-weighted regression objective with a minimizer-preservation guarantee under the Kullback–Leibler (KL) divergence. The LS-MDP framework further implies a principled model form: the optimal score decomposes into a fixed pretrained baseline plus a lightweight control correction, motivating a side-network parameterization conditioned on exposed intermediate denoising outputs, enabling effective *gray-box adaptation* with a frozen backbone. Experiments on Stable Diffusion v1.4 across supervised and reward-driven finetuning show consistent gains in preference-alignment win rates and improved quality–efficiency trade-offs versus gray-box baselines and even the parameter-efficient white-box adapter LoRA.

Panoramic video depth estimation is pivotal for applications such as Virtual Reality and World Models. However, advancements in this field are impeded by two primary obstacles: the scarcity of large-scale training data and the unique spatiotemporal challenges of Equirectangular Projection (ERP), which hinder the direct transfer of perspective models. In this paper, we first present **PanoCARLA**, a large-scale synthetic RGB-D panoramic video dataset, featuring natural motion trajectories and drone-like roaming perspectives. Building on this foundation, we propose **PVDepth**, an end-to-end framework adapted from perspective video depth models. To tackle ERP-specific geometric distortions and consequent non-linear temporal dynamics, we introduce two core mechanisms: (1) A *Progressive Sphere-aware Noise Initialization* strategy that anneals the noise distribution from planar to spherical, guiding the model to adapt to non-uniform information density; and (2) A *Cube-rectified Temporal Modeling* module that incorporates an auxiliary cubemap temporal branch to rectify non-linear temporal dynamics in the ERP domain. Extensive experiments demonstrate that PVDepth achieves superior performance, generating geometrically accurate and temporally consistent depth sequences. Code and data will be released at https://github.com/ChuanxinSong/PVDepth.

Behavior cloning with high-capacity generative policies achieves strong imitation performance, but is often limited by demonstration coverage and distribution shift. Direct reinforcement learning fine-tuning can improve performance, but updating large action decoders is frequently unstable and sample inefficient. We propose **Lagrangian Perturbation Diffusion Steering (LP-DS)**, a lightweight adaptation method that improves a frozen generative policy by learning a compact noise-space perturbation before decoding. LP-DS optimizes this perturbation with a Lagrangian trust-region objective, improving downstream value while constraining deviation from the latent prior. Across RoboMimic manipulation, OpenAI Gym locomotion, and Adroit dexterous manipulation benchmarks, LP-DS improves sample efficiency, success, and return while maintaining higher action-space entropy than unconstrained noise-space steering, with return improvements of up to 25\% over prior baselines. Additional evaluations with flow-matching backbones, a large vision-language-action model, and physical Franka deployment show that LP-DS is not limited to compact diffusion policies or simulated benchmarks. Project page: https://sites.google.com/view/lp-ds/home.

Strong semantic representations improve the convergence and generation quality of diffusion and flow models. Existing approaches largely rely on external models, which require separate training, operate on misaligned objectives, and exhibit unexpected scaling behavior. We argue that this dependence arises from the model's training objective, which poses a denoising task with little incentive to learn semantic representations. We introduce *Self-Flow*: a self-supervised flow matching paradigm that integrates representation learning within the generative framework. Our key mechanism, *Dual-Timestep Scheduling*, applies heterogeneous noise levels across tokens, creating an information asymmetry that forces the model to infer missing information from corrupted inputs. This drives learning strong representations alongside generative capabilities without external supervision. Our method generalizes across modalities and enables multi-modal training while following expected scaling laws, achieving superior image, video, and audio generation.

Modeling dynamic dependencies from irregularly sampled event sequences is a fundamental challenge in modern machine learning. In many real-world systems, individual-level states evolve continuously over time while being simultaneously influenced by population-level dynamics. However, existing methods typically model these processes in isolation or rely on discrete-time approximations that fail to capture long-range temporal irregularities and sparse observations. This paper studies the problem of learning coupled continuous-time latent dynamics from irregular events, where individual event sequences and global distributional processes evolve asynchronously and interact over time. We propose a Coupled Continuous-Time Latent Dynamics (CoCLD) framework that jointly models individual latent dynamics and population-level distributional shifts, and aligns them in a continuous-time latent space. CoCLD integrates a Diffusion-based Latent Interpolator with neural ordinary differential equations, enabling principled interpolation, generation, and alignment of latent states across arbitrary time points. We show that the proposed coupling mechanism yields a consistent estimator of continuous-time latent dynamics under sparse and irregular observations. Empirical evaluations show CoCLD effectively captures dynamic dependencies and generalizes across tasks like next-event prediction, mobility trajectory generation, and sequential behavior modeling, indicating that learning coupled continuous-time latent dynamics is a powerful paradigm for irregular event sequence modeling.

Text-to-Image diffusion models have achieved remarkable success in image generation and are increasingly fine-tuned for personalized use cases. However, many personalized models may incorporate unauthorized data during the fine-tuning process, raising growing concerns about potential copyright infringements. Existing methods either require intrusive modifications to the images to be protected, which not only fail to safeguard previously released images but may also degrade image quality, or rely on the availability of the pre-fine-tuned model, thereby limiting their applicability. To bridge this gap, in this paper, we propose the first non-intrusive copyright authentication framework without pre-fine-tuned model. We reveal that if a model is fine-tuned on a specific image, it learns the denoising trajectory of that image across varying noise levels, allowing it to stably reconstruct the image even under noise perturbations. Motivated by this insight, we propose Reliable dEteCtion Of unauthorized data usage via inVErsion Robustness (RECOVER), an effective non-intrusive detection method without pre-fine-tuned model. Unlike existing methods that rely on external watermarks or discrepancies between the suspect and pre-fine-tuned models, RECOVER directly leverages the robustness observed during the inversion–reconstruction process of the suspect model to determine whether an image was used for fine-tuning. Extensive experiments demonstrate that RECOVER is effective across a wide range of scenarios, consistently outperforming existing methods. Our code is publicly available here.

Diffusion models are distinguished by their exceptional generative performance, particularly in producing high-quality samples through iterative denoising. While current theory suggests that the number of denoising steps required for accurate sample generation should scale linearly with data dimension, this does not reflect the practical efficiency of widely used algorithms like Denoising Diffusion Probabilistic Models (DDPMs). This paper investigates the effectiveness of diffusion models in sampling complex high-dimensional distributions that can be well-approximated by Gaussian Mixture Models (GMMs). For these distributions, our main result shows that DDPM takes at most $\widetilde{O}(1/\varepsilon)$ iterations to attain an $\varepsilon$-accurate distribution in total variation (TV) distance, independent of both the ambient dimension $d$ and the number of components $K$, up to logarithmic factors. Furthermore, this result remains robust to score estimation errors. These findings highlight the remarkable effectiveness of diffusion models in high-dimensional settings given the universal approximation capability of GMMs, and provide theoretical insights into their practical success.

Masked diffusion large language models (dLLMs) are a promising alternative to autoregressive generation. While reinforcement learning (RL) algorithms have been adapted to be compatible with dLLMs for fine-tuning them, their reliance on the computation of the marginal likelihood to evaluate policy objectives is intractable. To overcome this, we exploit a dynamical relation between the unmasking posterior of the base model and that which targets the reward-tilted distribution to derive Discrete Tilt Matching (DTM), an algorithm that avoids intractable likelihood evaluation entirely. DTM can be phrased as a cross-entropy loss that only requires forward evaluation of rewards and whose variance can be adaptively controlled, improving training stability. We motivate DTM on maze planning tasks, and show that fine-tuning LLaDA-8B-Instruct with DTM achieves higher accuracy at lower compute costs than prior RL-based fine-tuning methods across the Sudoku, Countdown, and MATH500 benchmarks.

Diffusion Posterior Sampling (DPS) provides a principled Bayesian approach to inverse problems by sampling from $p(x_0 \mid y)$. While posterior sampling is valuable for capturing uncertainty and multi-modality, many classical and practical inverse problem settings ultimately prioritize accurate point estimation—most notably the MAP estimator, which has long served as a standard reconstruction objective in imaging and scientific applications. We introduce Local MAP Sampling (LMAPS), a new inference framework that iteratively solving local MAP subproblems along the diffusion trajectory. This perspective clarifies their connection to global MAP and DPS, offering a unified probabilistic interpretation for optimization-based methods. Building on this foundation, we develop practical algorithms with a covariance approximation motivated by Gaussian prior assumption, a reformulated objective for stability and interpretability. Across a broad set of image restoration and scientific tasks, LMAPS achieves state-of-the-art performance.

Compared with individual agents, large language model based multi-agent systems have shown great capabilities consistently across diverse tasks, including code generation, mathematical reasoning, and planning, etc. Despite their impressive performance, the effectiveness and robustness of these systems heavily rely on their communication topology, which is often fixed or generated in a single step. This restricts fine-grained structural exploration and flexible composition, resulting in excessive token utilization on simple tasks while limiting capability on complicated tasks. To mitigate this challenge, we introduce RADAR, a redundancy-aware and query-adaptive generative framework that actively reduce communication overhead. Motivated by recent progress in conditional discrete graph diffusion models, we formulate communication topology design as a step-by-step generation process, guided by the effective size of the graph. Comprehensive experiments on six benchmarks demonstrate that RADAR consistently outperforms recent baselines, achieving higher accuracy, lower token consumption, and greater robustness across diverse scenarios. Our code and data are available at https://github.com/cszhangzhen/RADAR.

Diffusion models generate high-quality samples but can also memorize training data, raising serious privacy concerns. Understanding the mechanisms governing when memorization versus generalization occurs remains an active area of research. In particular, it is unclear where along the noise schedule memorization is induced, how data geometry influences it, and how phenomena at different noise scales interact. We introduce a geometric framework that partitions the noise schedule into three regimes based on the coverage properties of training data by Gaussian shells and the concentration behavior of the posterior, which we argue are two fundamental objects governing memorization and generalization in diffusion models. This perspective reveals that memorization risk is highly non-uniform across noise levels. We further identify a danger zone at medium noise levels where memorization is most pronounced. In contrast, both the small and large noise regimes resist memorization, but through fundamentally different mechanisms: small noise avoids memorization due to limited training coverage, while large noise exhibits low posterior concentration and admits a provably near linear Gaussian denoising behavior. For the medium noise regime, we identify geometric conditions through which we propose a geometry-informed targeted intervention that mitigates memorization.

Vision Transformer (ViT) tokenizers offer a scal- able alternative to convolutional auto-encoders, yet current architectures have two key limitations: their performance degrades when images vary in aspect ratio or resolution, and their reliance on adversarial losses makes them harder to train at scale. To address this, we introduce ViTok-v2, a ViT tokenizer building on ViTok. We add native resolution support via NaFlex with 2D RoPE and stabilize training by replacing the standard LPIPS-plus-discriminator objective with our novel DINO perceptual loss. We scale our model to 5B parameters, training the largest ViT-based image compression auto- encoder to date and demonstrate continued im- provements with scale. In downstream generation experiments with flow matching models, we find that smaller generators perform best with aggres- sive channel compression while larger generators effectively leverage higher channel counts. ViTok- v2 matches state-of-the-art reconstruction at 256p and outperforms across benchmarks at 512p and higher resolutons, while remaining compatible with any pipeline requiring flexible aspect ratios.

This paper presents WorldPlay, a streaming video diffusion model that enables real-time, interactive world modeling with long-term geometric consistency, resolving the trade-off between speed and memory that limits current methods. WorldPlay draws power from three key ingredients. 1) We use a Dual Action Representation to enable robust action control in response to the user's keyboard and mouse inputs. 2) To enforce long-term consistency, our Reconstituted Context Memory dynamically rebuilds context from past frames and uses temporal reframing to keep geometrically important but long-past frames accessible, effectively alleviating memory attenuation. 3) We also propose Context Forcing, a novel distillation method designed for memory-aware model. Aligning memory context between the teacher and student preserves the student's capacity to use long-range information, enabling real-time speeds while preventing error drift. Taken together, WorldPlay generates long-horizon streaming 720p video at 24 FPS with superior consistency, comparing favorably with existing techniques and showing strong generalization across diverse scenes. Project page and online demo can be found: https://3d-models.hunyuan.tencent.com/world/ and https://3d.hunyuan.tencent.com/sceneTo3D.