ICLR 2026 论文列表

Simulating the long-timescale dynamics of biomolecules is a central challenge in computational science. While enhanced sampling methods can accelerate these simulations, they rely on pre-defined collective variables that are often difficult to identify, restricting their ability to model complex switching mechanisms between metastable states. A recent generative model, LD-FPG, demonstrated that this problem could be bypassed by learning to sample the static equilibrium ensemble as all-atom deformations from a reference structure, establishing a powerful method for all-atom ensemble generation. However, while this approach successfully captures a system's probable conformations, it does not model the temporal evolution between them. We introduce the Graph Latent Dynamics Propagator (GLDP), a modular component for simulating dynamics within the learned latent space of LD-FPG. We then compare three classes of propagators: (i) score-guided Langevin dynamics, (ii) Koopman-based linear operators, and (iii) autoregressive neural networks. Within a unified encoder–propagator–decoder framework, we evaluate long-horizon stability, backbone and side-chain ensemble fidelity, and temporal kinetics via TICA. Benchmarks on systems ranging from small peptides to mixed-topology proteins and large GPCRs reveal that autoregressive neural networks deliver the most robust long rollouts and coherent physical timescales; score-guided Langevin best recovers side-chain thermodynamics when the score is well learned; and Koopman provides an interpretable, lightweight baseline that tends to damp fluctuations. These results clarify the trade-offs among propagators and offer practical guidance for latent-space simulators of all-atom protein dynamics.

We propose SERUM: an intriguingly simple yet highly effective method for marking images generated by diffusion models (DMs). We only add a unique watermark noise to the initial diffusion generation noise and train a lightweight detector to identify watermarked images, simplifying and unifying the strengths of prior approaches. SERUM provides robustness against any image augmentations or watermark removal attacks and is extremely efficient, all while maintaining negligible impact on image quality. In contrast to prior approaches, which are often only resilient to limited perturbations and incur significant training, injection, and detection costs, our SERUM achieves remarkable performance, with the highest true positive rate (TPR) at a 1% false positive rate (FPR) in most scenarios, along with fast injection and detection and low detector training overhead. Its decoupled architecture also seamlessly supports multiple users by embedding individualized watermarks with little interference between the marks. Overall, our method provides a practical solution to mark outputs from DMs and to reliably distinguish generated from natural images.

Realistic traffic simulation is critical for the development of autonomous driving systems and urban mobility planning, yet existing imitation learning approaches often fail to model realistic traffic behaviors. Behavior cloning suffers from covariate shift, while Generative Adversarial Imitation Learning (GAIL) is notoriously unstable in multi-agent settings. We identify a key source of this instability—irrelevant interaction misguidance—where a discriminator penalizes an ego vehicle’s realistic behavior due to unrealistic interactions among its neighbors. To address this, we propose Decomposed Multi-agent GAIL (DecompGAIL), which explicitly decomposes realism into ego–map and ego–neighbor components, filtering out misleading neighbor–neighbor and neighbor–map interactions. We further introduce a social PPO objective that augments ego rewards with distance-weighted neighborhood rewards, encouraging overall realism across agents. Integrated into a lightweight SMART-based backbone, DecompGAIL achieves state-of-the-art performance on the WOMD Sim Agents 2025 benchmark.

Linear autoencoders (LAEs) have gained increasing popularity in recommender systems due to their simplicity and strong empirical performance. Most LAE models, including the Emphasized Denoising Linear Autoencoder (EDLAE) introduced by (Steck, 2020), use quadratic loss during training. However, the original EDLAE only provides closed-form solutions for the hyperparameter choice $b = 0$, which limits its capacity. In this work, we generalize EDLAE objective function into a Decoupled Expected Quadratic Loss (DEQL). We show that DEQL simplifies the process of deriving EDLAE solutions and reveals solutions in a broader hyperparameter range $b > 0$, which were not derived in Steck’s original paper. Additionally, we propose an efficient algorithm based on Miller’s matrix inverse theorem to ensure the computational tractability for the $b > 0$ case. Empirical results on benchmark datasets show that the $b > 0$ solutions provided by DEQL outperform the $b = 0$ EDLAE baseline, demonstrating that DEQL expands the solution space and enables the discovery of models with better testing performance.

There is a growing interest in Universal Multimodal Embeddings (UME), where models are required to generate task-specific representations. While recent studies show that Multimodal Large Language Models (MLLMs) perform well on such tasks, they treat MLLMs solely as encoders, overlooking their generative capacity. However, such an encoding paradigm becomes less effective as instructions become more complex and require compositional reasoning. Inspired by the proven effectiveness of chain-of-thought reasoning, we propose a general Think-Then-Embed (TTE) framework for UME, composed of a reasoner and an embedder. The reasoner MLLM first generates reasoning traces that explain complex queries, followed by an embedder that produces representations conditioned on both the original query and the intermediate reasoning. This explicit reasoning step enables more nuanced understanding of complex multimodal instructions. Our contributions are threefold. First, by leveraging a powerful MLLM reasoner, we achieve state-of-the-art performance on the MMEB-V2 benchmark, surpassing proprietary models trained on massive in-house datasets. Second, to reduce the dependency on large MLLM reasoners, we finetune a smaller MLLM reasoner using high-quality embedding-centric reasoning traces, achieving the best performance among open-source models with a 7% absolute gain over recently proposed models. Third, we investigate strategies for integrating the reasoner and embedder into a unified model for improved efficiency without sacrificing performance.

We systematically study antithetic initial noise in diffusion models, discovering that pairing each noise sample with its negation consistently produces strong negative correlation. This universal phenomenon holds across datasets, model architectures, conditional and unconditional sampling, and even other generative models such as VAEs and Normalizing Flows. To explain it, we combine experiments and theory and propose a \textit{symmetry conjecture} that the learned score function is approximately affine antisymmetric (odd symmetry up to a constant shift), supported by empirical evidence. This negative correlation leads to substantially more reliable uncertainty quantification with up to $90\%$ narrower confidence intervals. We demonstrate these gains on tasks including estimating pixel-wise statistics and evaluating diffusion inverse solvers. We also provide extensions with randomized quasi-Monte Carlo noise designs for uncertainty quantification, and explore additional applications of the antithetic noise design to improve image editing and generation diversity. Our framework is training-free, model-agnostic, and adds no runtime overhead. Code is available at \url{https://anonymous.4open.science/r/Antithetic-Noise-in-Diffusion-Models-8B54}.

Generative models have achieved impressive advancements in various vision tasks. However, these gains often rely on increasing model size, which raises computational complexity and memory demands. The increased computational demand poses challenges for deployment, elevates inference costs, and impacts the environment. While some studies have explored pruning techniques to improve the memory efficiency of diffusion models, most existing methods require extensive retraining to maintain model performance. Retraining a large model is extremely costly and resource-intensive, which limits the practicality of pruning methods. In this work, we achieve low-cost pruning by proposing a general pruning framework for vision generative models that learns a differentiable mask to sparsify the model. To learn a mask that minimally deteriorates the model, we design a novel end-to-end pruning objective that spans the entire generation process over all steps. Since end-to-end pruning is memory-intensive, we further design a time step gradient checkpointing technique for the end-to-end pruning, a technique that significantly reduces memory usage during optimization, enabling end-to-end pruning within a limited memory budget. Results on the state-of-the-art U-Net diffusion models Stable Diffusion XL (SDXL) and DiT flow models (FLUX) show that our method efficiently prunes 20% of parameters in just 10 A100 GPU hours, outperforming previous pruning approaches.

Diffusion and flow-based models have enabled significant progress in generation tasks across various modalities and have recently found applications in predictive learning. However, unlike typical generation tasks that encourage sample diversity, predictive learning entails different sources of stochasticity and requires sampling consistency aligned with the ground-truth trajectory, which is a limitation we empirically observe in diffusion models. We argue that a key bottleneck in learning sampling-consistent predictive diffusion models lies in suboptimal predictive ability, which we attribute to the entanglement of condition understanding and target denoising within shared architectures and co-training schemes. To address this, we propose **Foresight Diffusion (ForeDiff)**, a framework for predictive diffusion models that improves sampling consistency by decoupling condition understanding from target denoising. ForeDiff incorporates a separate deterministic predictive stream to process conditioning inputs independently of the denoising stream, and further leverages a pretrained predictor to extract informative representations that guide generation. Extensive experiments on robot video prediction and scientific spatiotemporal forecasting show that ForeDiff improves both predictive accuracy and sampling consistency over strong baselines, offering a promising direction for predictive diffusion models.

Model collapse occurs when generative models degrade after repeatedly training on their own synthetic outputs. We study this effect in overparameterized linear regression in a setting where each iteration mixes fresh real labels with synthetic labels drawn from the model fitted in the previous iteration. We derive precise generalization error formulae for minimum-$\ell_2$-norm interpolation and ridge regression under this iterative scheme. Our analysis reveals intriguing properties of the optimal mixing weight that minimizes long-term prediction error and provably prevents model collapse. For instance, in the case of min-$\ell_2$-norm interpolation, we establish that the optimal real-data proportion converges to the reciprocal of the golden ratio for fairly general classes of covariate distributions. Previously, this property was known only for ordinary least squares, and additionally in low dimensions. For ridge regression, we further analyze two popular model classes -- the random-effects model and the spiked covariance model -- demonstrating how spectral geometry governs optimal weighting. In both cases, as well as for isotropic features, we uncover that the optimal mixing ratio should be at least one-half, reflecting the necessity of favoring real-data over synthetic. We study three additional settings: (i) where real data is fixed and fresh labels are not obtained at each iteration, (ii) where covariates vary across iterations but fresh real labels are available each time, and (iii) where covariates vary with time but only a fraction of them receive fresh real labels at each iteration. Across these diverse settings, we characterize when model collapse is inevitable and when synthetic data improves learning. We validate our theoretical results with extensive simulations.

Recent 3D generative models produce high-quality textures for 3D mesh objects. However, they commonly rely on the heavy assumption that input 3D meshes are accompanied by manual mesh parameterization (UV mapping), a manual task that requires both technical precision and artistic judgment. Industry surveys show that this process often accounts for a significant share of asset creation, creating a major bottleneck for 3D content creators. Moreover, existing automatic methods often ignore two perceptually important criteria: (1) semantic awareness (UV charts should align semantically similar 3D parts across shapes) and (2) visibility awareness (cutting seams should lie in regions unlikely to be seen). To overcome these shortcomings and to automate the mesh parameterization process, we present an unsupervised differentiable framework that augments standard geometry-preserving UV learning with semantic- and visibility-aware objectives. For semantic-awareness, our pipeline (i) segments the mesh into semantic 3D parts, (ii) applies an unsupervised learned per-part UV-parameterization backbone, and (iii) aggregates per-part charts into a unified UV atlas. For visibility-awareness, we use ambient occlusion (AO) as an exposure proxy and back-propagate a soft differentiable AO-weighted seam objective to steer cutting seams toward occluded regions. By conducting qualitative and quantitative evaluations against state-of-the-art methods, we show that the proposed method produces UV atlases that better support texture generation and reduce perceptible seam artifacts compared to recent baselines. We will make our implementation code publicly available upon acceptance of the paper.

Log-likelihood evaluation enables important capabilities in generative models, including model comparison, certain fine-tuning objectives, and many downstream applications. Yet paradoxically, some of today's best generative models -- diffusion and flow-based models -- still require hundreds to thousands of neural function evaluations (NFEs) to compute a single likelihood. While recent distillation methods have successfully accelerated sampling to just a few steps, they achieve this at the cost of likelihood tractability: existing approaches either abandon likelihood computation entirely or still require expensive integration over full trajectories. We present fast flow joint distillation (F2D2), a framework that simultaneously reduces the number of NFEs required for both sampling and likelihood evaluation by two orders of magnitude. Our key insight is that in continuous normalizing flows, the coupled ODEs for sampling and likelihood are computed from a shared underlying velocity field, allowing us to jointly distill both the sampling trajectory and cumulative divergence using a single model. F2D2 is modular, compatible with existing flow-based few-step sampling models, and requires only an additional divergence prediction head. Experiments demonstrate F2D2's capability of achieving accurate log-likelihood with few-step evaluations while maintaining high sample quality, solving a long-standing computational bottleneck in flow-based generative models.

Preserving identity while precisely manipulating attributes is a central challenge in face editing for both images and videos. Existing methods often introduce visual artifacts or fail to maintain temporal consistency. We present **FlowGuide**, a unified framework that achieves fine-grained control over face editing in diffusion models. Our approach is founded on the local linearity of the UNet bottleneck’s latent space, which allows us to treat semantic attributes as corresponding to specific linear subspaces, providing a mathematically sound basis for disentanglement. FlowGuide first identifies a set of orthogonal basis vectors that span these semantic subspaces for both the original content and the target edit, a representation that efficiently captures the most salient features of each. We then introduce a novel guidance mechanism that quantifies the geometric alignment between these bases to dynamically steer the denoising trajectory at each step. This approach offers superior control by ensuring edits are confined to the desired attribute’s semantic axis while preserving orthogonal components related to identity. Extensive experiments demonstrate that FlowGuide achieves state-of-the-art performance, producing high-quality edits with superior identity preservation and temporal coherence.

Symbolic Regression (SR) tries to reveal the hidden equations behind observed data. However, most methods search within a discrete equation space, where the structural modifications of equations rarely align with their numerical behavior, leaving fitting error feedback too noisy to guide exploration. To address this challenge, we propose GenSR, a generative latent space–based SR framework following the "map construction $\rightarrow$ coarse localization $\rightarrow$ fine search" paradigm. Specifically, GenSR first pretrains a dual-branch Conditional Variational Autoencoder (CVAE) to reparameterize symbolic equations into a generative latent space with symbolic continuity and local numerical smoothness. This space can be regarded as a well-structured "map" of the equation space, providing directional signals for search. At inference, the CVAE coarsely localizes the input data to promising regions in the latent space. Then, a modified CMA-ES refines the candidate region, leveraging smooth latent gradients. From a Bayesian perspective, GenSR reframes SR task as maximizing the conditional distribution $p({\rm Equ.}|{\rm Num.})$, with CVAE training achieving this objective through the Evidence Lower Bound (ELBO). This new perspective provides a theoretical guarantee for the effectiveness of GenSR. Extensive experiments show that GenSR jointly optimizes predictive accuracy, expression simplicity, and computational efficiency, while remaining robust under noise.

Diffusion Models achieve state-of-the-art performance in generating new samples but lack a low-dimensional latent space that encodes the data into editable features. Inversion-based methods address this by reversing the denoising trajectory, transferring images to their approximated starting noise. In this work, we thoroughly analyze this procedure and focus on the relation between the initial noise, the generated samples, and their corresponding latent encodings obtained through the DDIM inversion. First, we show that latents exhibit structural patterns in the form of less diverse noise predicted for smooth image areas (e.g., plain sky). Through a series of analyses, we trace this issue to the first inversion steps, which fail to provide accurate and diverse noise. Consequently, the DDIM inversion space is notably less manipulative than the original noise. We show that prior inversion methods do not fully resolve this issue, but our simple fix, where we replace the first DDIM Inversion steps with a forward diffusion process, successfully decorrelates latent encodings and enables higher quality editions and interpolations.

Discrete diffusion models have become highly effective across various domains. However, real-world applications often require the generative process to adhere to certain constraints. To this end, we propose a Sequential Monte Carlo (SMC) framework that enables scalable inference-time control of discrete diffusion models through principled importance weighting and optimal proposal construction. Specifically, our approach derives tractable importance weights for a range of intermediate targets and characterises the optimal proposal, for which we develop two practical approximations: a first-order gradient-based approximation and an amortised proposal trained to minimise the log-variance of the importance weights. Empirical results across synthetic tasks, language modelling, biology design, and text-to-image generation demonstrate that our framework enhances controllability and sample quality, highlighting the effectiveness of SMC as a versatile recipe for scaling discrete diffusion models at inference time.

Generative AI excels in various tasks through advanced language modeling techniques, with its performance heavily influenced by input prompts. This has driven significant research into prompt optimization, particularly in commercial generative AI platforms, where prompt optimization is treated as a black-box optimization problem. Most existing research on black-box prompt optimization primarily focuses on offline learning and overlooks the randomness in outputs. However, in real-world applications, black-box prompt optimization typically operates in an online learning setting, which remains largely unexplored, especially given the noisy outputs. To address these challenges, we propose an \textbf{A}daptive \textbf{O}nline \textbf{Z}eroth-order \textbf{P}rompt \textbf{T}uning (AOZPT) approach which integrates zeroth-order optimization with online learning in the non-convex setting. Specifically, we developed an uncertainty-scale-adjustment mechanism to mitigate the noise inherent in generative AI and the high variance associated with zeroth-order estimates. We conducted a comprehensive regret analysis of the AOZPT approach, and the results indicate that sublinear regret convergence is achievable. Extensive generative experiments demonstrate that AOZPT outperforms existing black-box prompt tuning methods, particularly in terms of stability in online scenarios.

Personalized text-to-image generation aims to synthesize images of user-provided concepts in diverse contexts. Despite recent progress in multi-concept personalization, most are limited to object concepts and struggle to customize abstract concepts (e.g., pose, lighting). Some methods have begun exploring multi-concept personalization supporting abstract concepts, but they require test-time fine-tuning for each new concept, which is time-consuming and prone to overfitting on limited training images. In this work, we propose a novel tuning-free method for multi-concept personalization that can effectively customize both object and abstract concepts without test-time fine-tuning. Our method builds upon the modulation mechanism in pre-trained Diffusion Transformers (DiTs) model, leveraging the localized and semantically meaningful properties of the modulation space. Specifically, we propose a novel module, Mod-Adapter, to predict concept-specific modulation direction for the modulation process of concept-related text tokens. It introduces vision-language cross-attention for extracting concept visual features, and Mixture-of-Experts (MoE) layers that adaptively map the concept features into the modulation space. Furthermore, to mitigate the training difficulty caused by the large gap between the concept image space and the modulation space, we introduce a VLM-guided pre-training strategy that leverages the strong image understanding capabilities of vision-language models to provide semantic supervision signals. For a comprehensive comparison, we extend a standard benchmark by incorporating abstract concepts. Our method achieves state-of-the-art performance in multi-concept personalization, supported by quantitative, qualitative, and human evaluations.

Flow matching (FM) based on Ordinary Differential Equations (ODEs) has achieved significant success in generative tasks. However, it faces several inherent limitations, including an inability to model trajectory intersections, capture delay dynamics, and handle transfer between heterogeneous distributions. These limitations often result in a significant mismatch between the modeled transfer process and real-world phenomena, particularly when key coupling or inherent structural information between distributions must be preserved. To address these issues, we propose Delay Flow Matching (DFM), a new FM framework based on Delay Differential Equations (DDEs). Theoretically, we show that DFM possesses universal approximation capability for continuous transfer maps. By incorporating delay terms into the vector field, DFM enables trajectory intersections and better captures delay dynamics. Moreover, by designing appropriate initial functions, DFM ensures accurate transfer between heterogeneous distributions. Consequently, our framework preserves essential coupling relationships and achieves more flexible distribution transfer strategies. We validate DFM's effectiveness across synthetic datasets, single-cell data, and image-generation tasks.

Verifying the authenticity of AI-generated text has become increasingly important with the rapid advancement of large language models, and unbiased watermarking has emerged as a promising approach due to its ability to preserve output distribution without degrading quality. However, recent work reveals that unbiased watermarks can accumulate distributional bias over multiple generations and that existing robustness evaluations are inconsistent across studies. To address these issues, we introduce UWBench, the first open-source benchmark dedicated to the principled evaluation of unbiased watermarking methods. Our framework combines theoretical and empirical contributions: we propose a statistical metric to quantify multi-batch distribution shift, prove an impossibility result showing that no unbiased watermark can perfectly preserve the distribution under infinite queries, and develop a formal analysis of robustness against token-level modification attacks. Complementing this theory, we establish a three-axis evaluation protocol—unbiasedness, detectability, and robustness—and show that token modification attacks provide more stable robustness assessments than paraphrasing-based methods. Together, UWBench offers the community a standardized and reproducible platform for advancing the design and evaluation of unbiased watermarking algorithms.