ICLR 2025 论文列表

Motion diffusion models and Reinforcement Learning (RL) based control for physics-based simulations have complementary strengths for human motion generation. The former is capable of generating a wide variety of motions, adhering to intuitive control such as text, while the latter offers physically plausible motion and direct interaction with the environment. In this work, we present a method that combines their respective strengths. CLoSD is a text-driven RL physics-based controller, guided by diffusion generation for various tasks. Our key insight is that motion diffusion can serve as an on-the-fly universal planner for a robust RL controller. To this end, CLoSD maintains a closed-loop interaction between two modules — a Diffusion Planner (DiP), and a tracking controller. DiP is a fast-responding autoregressive diffusion model, controlled by textual prompts and target locations, and the controller is a simple and robust motion imitator that continuously receives motion plans from DiP and provides feedback from the environment. CLoSD is capable of seamlessly performing a sequence of different tasks, including navigation to a goal location, striking an object with a hand or foot as specified in a text prompt, sitting down, and getting up.

Accurate prediction of thermodynamic properties is essential in drug discovery and materials science. Molecular dynamics (MD) simulations provide a principled approach to this task, yet they typically rely on prohibitively long sequential simulations. Implicit Transfer Operator (ITO) Learning offers a promising approach to address this limitation by enabling stable simulation with time steps orders of magnitude larger than MD. However, to train ITOs, we need extensive, unbiased MD data, limiting the scope of this framework. Here, we introduce Boltzmann Priors for ITO (BoPITO) to enhance ITO learning in two ways. First, BoPITO enables more efficient data generation, and second, it embeds inductive biases for long-term dynamical behavior, simultaneously improving sample efficiency by one order of magnitude and guaranteeing asymptotically unbiased equilibrium statistics. Furthermore, we showcase the use of BoPITO in a new tunable sampling protocol interpolating between ITOs trained on off-equilibrium simulations and an equilibrium model by incorporating unbiased correlation functions. Code is available at https://github.com/olsson-group/bopito.

Diffusion models have seen notable success in continuous domains, leading to the development of discrete diffusion models (DDMs) for discrete variables. Despite recent advances, DDMs face the challenge of slow sampling speeds. While parallel sampling methods like $\tau$-leaping accelerate this process, they introduce _Compounding Decoding Error_ (CDE), where discrepancies arise between the true distribution and the approximation from parallel token generation, leading to degraded sample quality. In this work, we present _Jump Your Steps_ (JYS), a novel approach that optimizes the allocation of discrete sampling timesteps by minimizing CDE without extra computational cost. More precisely, we derive a practical upper bound on CDE and propose an efficient algorithm for searching for the optimal sampling schedule. Extensive experiments across image, music, and text generation show that JYS significantly improves sampling quality, establishing it as a versatile framework for enhancing DDM performance for fast sampling.

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100\% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26\% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13\% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

Text-to-image diffusion models have achieved unprecedented proficiency in generating realistic images. However, their inherent tendency to memorize and replicate training data during inference raises significant concerns, including potential copyright infringement. In response, various methods have been proposed to evaluate, detect, and mitigate memorization. Our analysis reveals that existing approaches significantly underperform in handling local memorization, where only specific image regions are memorized, compared to global memorization, where the entire image is replicated. Also, they cannot locate the local memorization regions, making it hard to investigate locally. To address these, we identify a novel "bright ending" (BE) anomaly in diffusion models prone to memorizing training images. BE refers to a distinct cross-attention pattern observed in text-to-image diffusion models, where memorized image patches exhibit significantly greater attention to the final text token during the last inference step than non-memorized patches. This pattern highlights regions where the generated image replicates training data and enables efficient localization of memorized regions. Equipped with this, we propose a simple yet effective method to integrate BE into existing frameworks, significantly improving their performance by narrowing the performance gap caused by local memorization. Our results not only validate the successful execution of the new localization task but also establish new state-of-the-art performance across all existing tasks, underscoring the significance of the BE phenomenon.

Video generative models demonstrate great promise in robotics by serving as visual planners or as policy supervisors. When pretrained on internet-scale data, such video models intimately understand alignment with natural language, and can thus facilitate generalization to novel downstream behavior through text-conditioning. However, they may not be sensitive to the specificities of the particular environment the agent inhabits. On the other hand, training video models on in-domain examples of robotic behavior naturally encodes environment-specific intricacies, but the scale of available demonstrations may not be sufficient to support generalization to unseen tasks via natural language specification. In this work, we investigate different adaptation techniques that integrate in-domain information with large-scale pretrained video models, and explore the extent to which they enable novel text-conditioned generalization for robotic tasks, while also considering their independent data and resource considerations. We successfully demonstrate across robotic environments that adapting powerful video models with small scales of example data can successfully facilitate generalization to novel behaviors. In particular, we present a novel adaptation strategy, termed *Inverse Probabilistic Adaptation*, that not only consistently achieves strong generalization performance across robotic tasks and settings, but also exhibits robustness to the quality of adaptation data, successfully solving novel tasks even when only suboptimal in-domain demonstrations are available.

Graph diffusion models, dominant in graph generative modeling, remain underexplored for graph-to-graph translation tasks like chemical reaction prediction. We demonstrate that standard permutation equivariant denoisers face fundamental limitations in these tasks due to their inability to break symmetries in noisy inputs. To address this, we propose \emph{aligning} input and target graphs to break input symmetries while preserving permutation equivariance in non-matching graph portions. Using retrosynthesis (i.e., the task of predicting precursors for synthesis of a given target molecule) as our application domain, we show how alignment dramatically improves discrete diffusion model performance from $5$\% to a SOTA-matching $54.7$\% top-1 accuracy. Code is available at https://github.com/Aalto-QuML/DiffAlign.

Estimating an individual's potential outcomes under counterfactual treatments is a challenging task for traditional causal inference and supervised learning approaches when the outcome is high-dimensional (e.g. gene expressions, facial images) and covariates are relatively limited. In this case, to predict one's outcomes under counterfactual treatments, it is crucial to leverage individual information contained in the observed outcome in addition to the covariates. Prior works using variational inference in counterfactual generative modeling have been focusing on neural adaptations and model variants within the conditional variational autoencoder formulation, which we argue is fundamentally ill-suited to the notion of counterfactual in causal inference. In this work, we present a novel variational Bayesian causal inference framework and its theoretical backings to properly handle counterfactual generative modeling tasks, through which we are able to conduct counterfactual supervision end-to-end during training without any counterfactual samples, and encourage disentangled exogenous noise abduction that aids the correct identification of causal effect in counterfactual generations. In experiments, we demonstrate the advantage of our framework compared to state-of-the-art models in counterfactual generative modeling on multiple benchmarks.

The popularization of Text-to-Image (T2I) diffusion models enables the generation of high-quality images from text descriptions. However, generating diverse customized images with reference visual attributes remains challenging. This work focuses on personalizing T2I diffusion models at a more abstract concept or category level, adapting commonalities from a set of reference images while creating new instances with sufficient variations. We introduce a solution that allows a pretrained T2I diffusion model to learn a set of soft prompts, enabling the generation of novel images by sampling prompts from the learned distribution. These prompts offer text-guided editing capabilities and additional flexibility in controlling variation and mixing between multiple distributions. We also show the adaptability of the learned prompt distribution to other tasks, such as text-to-3D. Finally we demonstrate effectiveness of our approach through quantitative analysis including automatic evaluation and human assessment.

In this paper, we present ***FaceShot***, a novel training-free portrait animation framework designed to bring any character into life from any driven video without fine-tuning or retraining. We achieve this by offering precise and robust reposed landmark sequences from an appearance-guided landmark matching module and a coordinate-based landmark retargeting module. Together, these components harness the robust semantic correspondences of latent diffusion models to produce facial motion sequence across a wide range of character types. After that, we input the landmark sequences into a pre-trained landmark-driven animation model to generate animated video. With this powerful generalization capability, FaceShot can significantly extend the application of portrait animation by breaking the limitation of realistic portrait landmark detection for any stylized character and driven video. Also, FaceShot is compatible with any landmark-driven animation model, significantly improving overall performance. Extensive experiments on our newly constructed character benchmark CharacBench confirm that FaceShot consistently surpasses state-of-the-art (SOTA) approaches across any character domain. More results are available at our project website https://faceshot2024.github.io/faceshot/.

Discriminative approaches to classification often learn shortcuts that hold in-distribution but fail even under minor distribution shift. This failure mode stems from an overreliance on features that are spuriously correlated with the label. We show that generative classifiers, which use class-conditional generative models, can avoid this issue by modeling all features, both core and spurious, instead of mainly spurious ones. These generative classifiers are simple to train, avoiding the need for specialized augmentations, strong regularization, extra hyperparameters, or knowledge of the specific spurious correlations to avoid. We find that diffusion-based and autoregressive generative classifiers achieve state-of-the-art performance on five standard image and text distribution shift benchmarks and reduce the impact of spurious correlations in realistic applications, such as medical or satellite datasets. Finally, we carefully analyze a Gaussian toy setting to understand the inductive biases of generative classifiers, as well as the data properties that determine when generative classifiers outperform discriminative ones.

Object manipulation is a common component of everyday tasks, but learning to manipulate objects from high-dimensional observations presents significant challenges. These challenges are heightened in multi-object environments due to the combinatorial complexity of the state space as well as of the desired behaviors. While recent approaches have utilized large-scale offline data to train models from pixel observations, achieving performance gains through scaling, these methods struggle with compositional generalization in unseen object configurations with constrained network and dataset sizes. To address these issues, we propose a novel behavioral cloning (BC) approach that leverages object-centric representations and an entity-centric Transformer with diffusion-based optimization, enabling efficient learning from offline image data. Our method first decomposes observations into Deep Latent Particles (DLP), which are then processed by our entity-centric Transformer that computes attention at the particle level, simultaneously predicting object dynamics and the agent's actions. Combined with the ability of diffusion models to capture multi-modal behavior distributions, this results in substantial performance improvements in multi-object tasks and, more importantly, enables compositional generalization. We present BC agents capable of zero-shot generalization to perform tasks with novel compositions of objects and goals, including larger numbers of objects than seen during training. We provide video rollouts on our webpage: https://sites.google.com/view/ec-diffuser.

ControlNets are widely used for adding spatial control to text-to-image diffusion models. However, when it comes to controllable video generation, ControlNets cannot be directly integrated into new backbones due to feature space mismatches, and training ControlNets for new backbones can be a significant burden for many users. Furthermore, applying ControlNets independently to different frames can not effectively maintain object temporal consistency. To address these challenges, we introduce Ctrl-Adapter, an efficient and versatile framework that adds diverse controls to any image/video diffusion models through the adaptation of pretrained ControlNets. Ctrl-Adapter offers strong and diverse capabilities, including image and video control, sparse-frame video control, fine-grained patch-level multi-condition control, zero-shot adaptation to unseen conditions, and supports a variety of downstream tasks beyond spatial control, including video editing, video style transfer, and text-guided motion control. With six diverse U-Net/DiT-based image/video diffusion models (SDXL, PixArt-α, I2VGen-XL, SVD, Latte, Hotshot-XL), Ctrl-Adapter matches the performance of pretrained ControlNets on COCO and achieves the state-of-the-art on DAVIS 2017 with significantly lower computation (< 10 GPU hours).

Finding meaningful distances between high-dimensional data samples is an important scientific task. To this end, we propose a new tree-Wasserstein distance (TWD) for high-dimensional data with two key aspects. First, our TWD is specifically designed for data with a latent feature hierarchy, i.e., the features lie in a hierarchical space, in contrast to the usual focus on embedding samples in hyperbolic space. Second, while the conventional use of TWD is to speed up the computation of the Wasserstein distance, we use its inherent tree as a means to learn the latent feature hierarchy. The key idea of our method is to embed the features into a multi-scale hyperbolic space using diffusion geometry and then present a new tree decoding method by establishing analogies between the hyperbolic embedding and trees. We show that our TWD computed based on data observations provably recovers the TWD defined with the latent feature hierarchy and that its computation is efficient and scalable. We showcase the usefulness of the proposed TWD in applications to word-document and single-cell RNA-sequencing datasets, demonstrating its advantages over existing TWDs and methods based on pre-trained models.

The denoising diffusion model has recently emerged as a powerful generative technique, capable of transforming noise into meaningful data. While theoretical convergence guarantees for diffusion models are well established when the target distribution aligns with the training distribution, practical scenarios often present mismatches. One common case is in the zero-shot conditional diffusion sampling, where the target conditional distribution is different from the (unconditional) training distribution. These score-mismatched diffusion models remain largely unexplored from a theoretical perspective. In this paper, we present the first performance guarantee with explicit dimensional dependencies for general score-mismatched diffusion samplers, focusing on target distributions with finite second moments. We show that score mismatches result in an asymptotic distributional bias between the target and sampling distributions, proportional to the accumulated mismatch between the target and training distributions. This result can be directly applied to zero-shot conditional samplers for any conditional model, irrespective of measurement noise. Interestingly, the derived convergence upper bound offers useful guidance for designing a novel bias-optimal zero-shot sampler in linear conditional models that minimizes the asymptotic bias. For such bias-optimal samplers, we further establish convergence guarantees with explicit dependencies on dimension and conditioning, applied to several interesting target distributions, including those with bounded support and Gaussian mixtures. Our findings are supported by numerical studies.

Recent progress in large-scale text-to-video (T2V) and image-to-video (I2V) diffusion models has greatly enhanced video generation, especially in terms of keyframe interpolation. However, current image-to-video diffusion models, while powerful in generating videos from a single conditioning frame, need adaptation for two-frame (start \& end) conditioned generation, which is essential for effective bounded interpolation. Unfortunately, existing approaches that fuse temporally forward and backward paths in parallel often suffer from off-manifold issues, leading to artifacts or requiring multiple iterative re-noising steps. In this work, we introduce a novel, bidirectional sampling strategy to address these off-manifold issues without requiring extensive re-noising or fine-tuning. Our method employs sequential sampling along both forward and backward paths, conditioned on the start and end frames, respectively, ensuring more coherent and on-manifold generation of intermediate frames. Additionally, we incorporate advanced guidance techniques, CFG++ and DDS, to further enhance the interpolation process. By integrating these, our method achieves state-of-the-art performance, efficiently generating high-quality, smooth videos between keyframes. On a single 3090 GPU, our method can interpolate 25 frames at 1024$\times$576 resolution in just 195 seconds, establishing it as a leading solution for keyframe interpolation. Project page: https://vibidsampler.github.io/

Diffusion models have greatly improved visual generation but are hindered by slow generation speed due to the computationally intensive nature of solving generative ODEs. Rectified flow, a widely recognized solution, improves generation speed by straightening the ODE path. Its key components include: 1) using the linear interpolating diffusion form of flow-matching, 2) employing $\boldsymbol v$-prediction, and 3) performing rectification (a.k.a. reflow). In this paper, we argue that the success of rectification primarily lies in using a pretrained diffusion model to obtain matched pairs of noise and samples, followed by retraining with these matched noise-sample pairs. Based on this, components 1) and 2) are unnecessary. Furthermore, we highlight that straightness is not an essential training target for rectification; rather, it is a specific case of flow-matching models. The more critical training target is to achieve a first-order approximate ODE path, which is inherently curved for models like DDPM and Sub-VP. Building on this insight, we propose Rectified Diffusion, which generalizes the design space and application scope of rectification to encompass the broader category of diffusion models, rather than being restricted to flow-matching models. We validate our method on Stable Diffusion v1-5 and Stable Diffusion XL. Our method not only greatly simplifies the training procedure of rectified flow-based previous works (e.g., InstaFlow) but also achieves superior performance with even lower training cost. Our code is available at https://github.com/G-U-N/Rectified-Diffusion.

Sampling from generative models has become a crucial tool for applications like data synthesis and augmentation. Diffusion, Flow Matching and Continuous Normalising Flows have shown effectiveness across various modalities, and rely on latent variables for generation. For experimental design or creative applications that require more control over the generation process, it has become common to manipulate the latent variable directly. However, existing approaches for performing such manipulations (e.g. interpolation or forming low-dimensional representations) only work well in special cases or are network or data-modality specific. We propose Latent Optimal Linear combinations (LOL) as a general-purpose method to form linear combinations of latent variables that adhere to the assumptions of the generative model. As LOL is easy to implement and naturally addresses the broader task of forming any linear combinations, e.g. the construction of subspaces of the latent space, LOL dramatically simplifies the creation of expressive low-dimensional representations of high-dimensional objects.

Diffusion models have recently emerged as a new powerful machinery for generative artificial intelligence on graphs, with applications ranging from drug design to knowledge discovery. However, despite their high potential, most, if not all, existing graph diffusion models are limited in their ability to holistically describe the intrinsic higher-order topological graph properties, which obstructs model generalizability and adoption for downstream tasks. We address this fundamental challenge and extract the latent salient topological graph descriptors at different resolutions by leveraging zigzag persistence. We develop a new computationally efficient topological summary, zigzag spaghetti (ZS), which delivers the most inherent topological properties simultaneously over a sequence of graphs at multiple resolutions. We derive theoretical stability guarantees of ZS and present the first attempt to integrate dynamic topological information into graph diffusion models. Our extensive experiments on graph classification and prediction tasks suggest that ZS has a high promise not only to enhance performance of graph diffusion models, with gains up 10\%, but also to substantially booster model robustness.