NeurIPS 2024 论文列表

Diffusion models have demonstrated competitive performance in missing data imputation (MDI) task. However, directly applying diffusion models to MDI produces suboptimal performance due to two primary defects. First, the sample diversity promoted by diffusion models hinders the accurate inference of missing values. Second, data masking reduces observable indices for model training, obstructing imputation performance. To address these challenges, we introduce $\underline{\text{N}}$egative $\underline{\text{E}}$ntropy-regularized $\underline{\text{W}}$asserstein gradient flow for $\underline{\text{Imp}}$utation (NewImp), enhancing diffusion models for MDI from a gradient flow perspective. To handle the first defect, we incorporate a negative entropy regularization term into the cost functional to suppress diversity and improve accuracy. To handle the second defect, we demonstrate that the imputation procedure of NewImp, induced by the conditional distribution-related cost functional, can equivalently be replaced by that induced by the joint distribution, thereby naturally eliminating the need for data masking. Extensive experiments validate the effectiveness of our method. Code is available at [https://github.com/JustusvLiebig/NewImp](https://github.com/JustusvLiebig/NewImp).

Matching objectives underpin the success of modern generative models and rely on constructing conditional paths that transform a source distribution into a target distribution. Despite being a fundamental building block, conditional paths have been designed principally under the assumption of $\textit{Euclidean geometry}$, resulting in straight interpolations. However, this can be particularly restrictive for tasks such as trajectory inference, where straight paths might lie outside the data manifold, thus failing to capture the underlying dynamics giving rise to the observed marginals. In this paper, we propose Metric Flow Matching (MFM), a novel simulation-free framework for conditional flow matching where interpolants are approximate geodesics learned by minimizing the kinetic energy of a data-induced Riemannian metric. This way, the generative model matches vector fields on the data manifold, which corresponds to lower uncertainty and more meaningful interpolations. We prescribe general metrics to instantiate MFM, independent of the task, and test it on a suite of challenging problems including LiDAR navigation, unpaired image translation, and modeling cellular dynamics. We observe that MFM outperforms the Euclidean baselines, particularly achieving SOTA on single-cell trajectory prediction.

The optimization of the latents and parameters of diffusion models with respect to some differentiable metric defined on the output of the model is a challenging and complex problem. The sampling for diffusion models is done by solving either the *probability flow* ODE or diffusion SDE wherein a neural network approximates the score function allowing a numerical ODE/SDE solver to be used. However, naive backpropagation techniques are memory intensive, requiring the storage of all intermediate states, and face additional complexity in handling the injected noise from the diffusion term of the diffusion SDE. We propose a novel family of bespoke ODE solvers to the continuous adjoint equations for diffusion models, which we call *AdjointDEIS*. We exploit the unique construction of diffusion SDEs to further simplify the formulation of the continuous adjoint equations using *exponential integrators*. Moreover, we provide convergence order guarantees for our bespoke solvers. Significantly, we show that continuous adjoint equations for diffusion SDEs actually simplify to a simple ODE. Lastly, we demonstrate the effectiveness of AdjointDEIS for guided generation with an adversarial attack in the form of the face morphing problem. Our code will be released on our project page [https://zblasingame.github.io/AdjointDEIS/](https://zblasingame.github.io/AdjointDEIS/)

3D generation methods have shown visually compelling results powered by diffusion image priors. However, they often fail to produce realistic geometric details, resulting in overly smooth surfaces or geometric details inaccurately baked in albedo maps. To address this, we introduce a new method that incorporates touch as an additional modality to improve the geometric details of generated 3D assets. We design a lightweight 3D texture field to synthesize visual and tactile textures, guided by 2D diffusion model priors on both visual and tactile domains. We condition the visual texture generation on high-resolution tactile normals and guide the patch-based tactile texture refinement with a customized TextureDreambooth. We further present a multi-part generation pipeline that enables us to synthesize different textures across various regions. To our knowledge, we are the first to leverage high-resolution tactile sensing to enhance geometric details for 3D generation tasks. We evaluate our method in both text-to-3D and image-to-3D settings. Our experiments demonstrate that our method provides customized and realistic fine geometric textures while maintaining accurate alignment between two modalities of vision and touch.

Variance exploding (VE) based diffusion models, an important class of diffusion models, have shown state-of-the-art (SOTA) performance. However, only a few theoretical works analyze VE-based models, and those works suffer from a worse forward convergence rate $1/\text{poly}(T)$ than the $\exp{(-T)}$ of variance preserving (VP) based models, where $T$ is the forward diffusion time and the rate measures the distance between forward marginal distribution $q_T$ and pure Gaussian noise. The slow rate is due to the Brownian Motion without a drift term. In this work, we design a new drifted VESDE forward process, which allows a faster $\exp{(-T)}$ forward convergence rate. With this process, we achieve the first efficient polynomial sample complexity for a series of VE-based models with reverse SDE under the manifold hypothesis. Furthermore, unlike previous works, we allow the diffusion coefficient to be unbounded instead of a constant, which is closer to the SOTA models. Besides the reverse SDE, the other common reverse process is the probability flow ODE (PFODE) process, which is deterministic and enjoys faster sample speed. To deepen the understanding of VE-based models, we consider a more general setting considering reverse SDE and PFODE simultaneously, propose a unified tangent-based analysis framework, and prove the first quantitative convergence guarantee for SOTA VE-based models with reverse PFODE. We also show that the drifted VESDE can balance different error terms and improve generated samples without training through synthetic and real-world experiments.

Training agents that are robust to environmental changes remains a significant challenge in deep reinforcement learning (RL). Unsupervised environment design (UED) has recently emerged to address this issue by generating a set of training environments tailored to the agent's capabilities. While prior works demonstrate that UED has the potential to learn a robust policy, their performance is constrained by the capabilities of the environment generation. To this end, we propose a novel UED algorithm, adversarial environment design via regret-guided diffusion models (ADD). The proposed method guides the diffusion-based environment generator with the regret of the agent to produce environments that the agent finds challenging but conducive to further improvement. By exploiting the representation power of diffusion models, ADD can directly generate adversarial environments while maintaining the diversity of training environments, enabling the agent to effectively learn a robust policy. Our experimental results demonstrate that the proposed method successfully generates an instructive curriculum of environments, outperforming UED baselines in zero-shot generalization across novel, out-of-distribution environments.

Text-to-image diffusion models have impactful applications in art, design, and entertainment, yet these technologies also pose significant risks by enabling the creation and dissemination of misinformation. Although recent advancements have produced AI-generated image detectors that claim robustness against various augmentations, their true effectiveness remains uncertain. Do these detectors reliably identify images with different levels of augmentation? Are they biased toward specific scenes or data distributions? To investigate, we introduce **Semi-Truths**, featuring $27,600$ real images, $223,400$ masks, and $1, 329, 155$ AI-augmented images that feature targeted and localized perturbations produced using diverse augmentation techniques, diffusion models, and data distributions. Each augmented image is accompanied by metadata for standardized and targeted evaluation of detector robustness. Our findings suggest that state-of-the-art detectors exhibit varying sensitivities to the types and degrees of perturbations, data distributions, and augmentation methods used, offering new insights into their performance and limitations. The code for the augmentation and evaluation pipeline is available at https://github.com/J-Kruk/SemiTruths.

We address the problem of multi-object 3D pose control in image diffusion models. Instead of conditioning on a sequence of text tokens, we propose to use a set of per-object representations, *Neural Assets*, to control the 3D pose of individual objects in a scene. Neural Assets are obtained by pooling visual representations of objects from a reference image, such as a frame in a video, and are trained to reconstruct the respective objects in a different image, e.g., a later frame in the video. Importantly, we encode object visuals from the reference image while conditioning on object poses from the target frame, which enables learning disentangled appearance and position features. Combining visual and 3D pose representations in a sequence-of-tokens format allows us to keep the text-to-image interface of existing models, with Neural Assets in place of text tokens. By fine-tuning a pre-trained text-to-image diffusion model with this information, our approach enables fine-grained 3D pose and placement control of individual objects in a scene. We further demonstrate that Neural Assets can be transferred and recomposed across different scenes. Our model achieves state-of-the-art multi-object editing results on both synthetic 3D scene datasets, as well as two real-world video datasets (Objectron, Waymo Open).

Watermarking images is critical for tracking image provenance and proving ownership. With the advent of generative models, such as stable diffusion, that can create fake but realistic images, watermarking has become particularly important to make human-created images reliably identifiable. Unfortunately, the very same stable diffusion technology can remove watermarks injected using existing methods. To address this problem, we present ZoDiac, which uses a pre-trained stable diffusion model to inject a watermark into the trainable latent space, resulting in watermarks that can be reliably detected in the latent vector even when attacked. We evaluate ZoDiac on three benchmarks, MS-COCO, DiffusionDB, and WikiArt, and find that ZoDiac is robust against state-of-the-art watermark attacks, with a watermark detection rate above 98% and a false positive rate below 6.4%, outperforming state-of-the-art watermarking methods. We hypothesize that the reciprocating denoising process in diffusion models may inherently enhance the robustness of the watermark when faced with strong attacks and validate the hypothesis. Our research demonstrates that stable diffusion is a promising approach to robust watermarking, able to withstand even stable-diffusion-based attack methods. ZoDiac is open-sourced and available at https://github.com/zhanglijun95/ZoDiac.

Diffusion models (DMs) have achieved remarkable success in text-to-image generation, but they also pose safety risks, such as the potential generation of harmful content and copyright violations. The techniques of machine unlearning, also known as concept erasing, have been developed to address these risks. However, these techniques remain vulnerable to adversarial prompt attacks, which can prompt DMs post-unlearning to regenerate undesired images containing concepts (such as nudity) meant to be erased. This work aims to enhance the robustness of concept erasing by integrating the principle of adversarial training (AT) into machine unlearning, resulting in the robust unlearning framework referred to as AdvUnlearn. However, achieving this effectively and efficiently is highly nontrivial. First, we find that a straightforward implementation of AT compromises DMs’ image generation quality post-unlearning. To address this, we develop a utility-retaining regularization on an additional retain set, optimizing the trade-off between concept erasure robustness and model utility in AdvUnlearn. Moreover, we identify the text encoder as a more suitable module for robustification compared to UNet, ensuring unlearning effectiveness. And the acquired text encoder can serve as a plug-and-play robust unlearner for various DM types. Empirically, we perform extensive experiments to demonstrate the robustness advantage of AdvUnlearn across various DM unlearning scenarios, including the erasure of nudity, objects, and style concepts. In addition to robustness, AdvUnlearn also achieves a balanced tradeoff with model utility. To our knowledge, this is the first work to systematically explore robust DM unlearning through AT, setting it apart from existing methods that overlook robustness in concept erasing. Codes are available at https://github.com/OPTML-Group/AdvUnlearn. Warning: This paper contains model outputs that may be offensive in nature.

Machine unlearning (MU) has emerged to enhance the privacy and trustworthiness of deep neural networks. Approximate MU is a practical method for large-scale models. Our investigation into approximate MU starts with identifying the steepest descent direction, minimizing the output Kullback-Leibler divergence to exact MU inside a parameters' neighborhood. This probed direction decomposes into three components: weighted forgetting gradient ascent, fine-tuning retaining gradient descent, and a weight saliency matrix. Such decomposition derived from Euclidean metric encompasses most existing gradient-based MU methods. Nevertheless, adhering to Euclidean space may result in sub-optimal iterative trajectories due to the overlooked geometric structure of the output probability space. We suggest embedding the unlearning update into a manifold rendered by the remaining geometry, incorporating second-order Hessian from the remaining data. It helps prevent effective unlearning from interfering with the retained performance. However, computing the second-order Hessian for large-scale models is intractable. To efficiently leverage the benefits of Hessian modulation, we propose a fast-slow parameter update strategy to implicitly approximate the up-to-date salient unlearning direction. Free from specific modal constraints, our approach is adaptable across computer vision unlearning tasks, including classification and generation. Extensive experiments validate our efficacy and efficiency. Notably, our method successfully performs class-forgetting on ImageNet using DiT and forgets a class on CIFAR-10 using DDPM in just 50 steps, compared to thousands of steps required by previous methods. Code is available at [Unified-Unlearning-w-Remain-Geometry](https://github.com/K1nght/Unified-Unlearning-w-Remain-Geometry).

While time series diffusion models have received considerable focus from many recent works, the performance of existing models remains highly unstable. Factors limiting time series diffusion models include insufficient time series datasets and the absence of guidance. To address these limitations, we propose a Retrieval-Augmented Time series Diffusion model (RATD). The framework of RATD consists of two parts: an embedding-based retrieval process and a reference-guided diffusion model. In the first part, RATD retrieves the time series that are most relevant to historical time series from the database as references. The references are utilized to guide the denoising process in the second part. Our approach allows leveraging meaningful samples within the database to aid in sampling, thus maximizing the utilization of datasets. Meanwhile, this reference-guided mechanism also compensates for the deficiencies of existing time series diffusion models in terms of guidance. Experiments and visualizations on multiple datasets demonstrate the effectiveness of our approach, particularly in complicated prediction tasks. Our code is available at https://github.com/stanliu96/RATD

Diffusion models have demonstrated significant promise in various generative tasks; however, they often struggle to satisfy challenging constraints. Our approach addresses this limitation by rethinking training-free loss-guided diffusion from an optimization perspective. We formulate a series of constrained optimizations throughout the inference process of a diffusion model. In each optimization, we allow the sample to take multiple steps along the gradient of the proxy constraint function until we can no longer trust the proxy, according to the variance at each diffusion level. Additionally, we estimate the state manifold of diffusion model to allow for early termination when the sample starts to wander away from the state manifold at each diffusion step. Trust sampling effectively balances between following the unconditional diffusion model and adhering to the loss guidance, enabling more flexible and accurate constrained generation. We demonstrate the efficacy of our method through extensive experiments on complex tasks, and in drastically different domains of images and 3D motion generation, showing significant improvements over existing methods in terms of generation quality. Our implementation is available at https://github.com/will-s-h/trust-sampling.

A prominent family of methods for learning data distributions relies on density ratio estimation (DRE), where a model is trained to *classify* between data samples and samples from some reference distribution. DRE-based models can directly output the likelihood for any given input, a highly desired property that is lacking in most generative techniques. Nevertheless, to date, DRE methods have failed in accurately capturing the distributions of complex high-dimensional data, like images, and have thus been drawing reduced research attention in recent years. In this work we present *classification diffusion models* (CDMs), a DRE-based generative method that adopts the formalism of denoising diffusion models (DDMs) while making use of a classifier that predicts the level of noise added to a clean signal. Our method is based on an analytical connection that we derive between the MSE-optimal denoiser for removing white Gaussian noise and the cross-entropy-optimal classifier for predicting the noise level. Our method is the first DRE-based technique that can successfully generate images beyond the MNIST dataset. Furthermore, it can output the likelihood of any input in a single forward pass, achieving state-of-the-art negative log likelihood (NLL) among methods with this property.

Training diffusion models for audiovisual sequences allows for a range of generation tasks by learning conditional distributions of various input-output combinations of the two modalities. Nevertheless, this strategy often requires training a separate model for each task which is expensive. Here, we propose a novel training approach to effectively learn arbitrary conditional distributions in the audiovisual space. Our key contribution lies in how we parameterize the diffusion timestep in the forward diffusion process. Instead of the standard fixed diffusion timestep, we propose applying variable diffusion timesteps across the temporal dimension and across modalities of the inputs. This formulation offers flexibility to introduce variable noise levels for various portions of the input, hence the term mixture of noise levels. We propose a transformer-based audiovisual latent diffusion model and show that it can be trained in a task-agnostic fashion using our approach to enable a variety of audiovisual generation tasks at inference time. Experiments demonstrate the versatility of our method in tackling cross-modal and multimodal interpolation tasks in the audiovisual space. Notably, our proposed approach surpasses baselines in generating temporally and perceptually consistent samples conditioned on the input. Project page: neurips13025.github.io

Diffusion Transformers (DiT) have attracted significant attention in research. However, they suffer from a slow convergence rate. In this paper, we aim to accelerate DiT training without any architectural modification. We identify the following issues in the training process: firstly, certain training strategies do not consistently perform well across different data. Secondly, the effectiveness of supervision at specific timesteps is limited. In response, we propose the following contributions: (1) We introduce a new perspective for interpreting the failure of the strategies. Specifically, we slightly extend the definition of Signal-to-Noise Ratio (SNR) and suggest observing the Probability Density Function (PDF) of SNR to understand the essence of the data robustness of the strategy. (2) We conduct numerous experiments and report over one hundred experimental results to empirically summarize a unified accelerating strategy from the perspective of PDF. (3) We develop a new supervision method that further accelerates the training process of DiT. Based on them, we propose FasterDiT, an exceedingly simple and practicable design strategy. With few lines of code modifications, it achieves 2.30 FID on ImageNet at 256x256 resolution with 1000 iterations, which is comparable to DiT (2.27 FID) but 7 times faster in training.

Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecule generation, integrating multiple properties such as synthetic score and gas permeability as condition constraints into diffusion models remains unexplored. We present the Graph Diffusion Transformer (Graph DiT) for multi-conditional molecular generation. Graph DiT has a condition encoder to learn the representation of numerical and categorical properties and utilizes a Transformer-based graph denoiser to achieve molecular graph denoising under conditions. Unlike previous graph diffusion models that add noise separately on the atoms and bonds in the forward diffusion process, we propose a graph-dependent noise model for training Graph DiT, designed to accurately estimate graph-related noise in molecules. We extensively validate the Graph DiT for multi-conditional polymer and small molecule generation. Results demonstrate our superiority across metrics from distribution learning to condition control for molecular properties. A polymer inverse design task for gas separation with feedback from domain experts further demonstrates its practical utility. The code is available at https://github.com/liugangcode/Graph-DiT.

The inversion of diffusion model sampling, which aims to find the corresponding initial noise of a sample, plays a critical role in various tasks. Recently, several heuristic exact inversion samplers have been proposed to address the inexact inversion issue in a training-free manner. However, the theoretical properties of these heuristic samplers remain unknown and they often exhibit mediocre sampling quality. In this paper, we introduce a generic formulation, \emph{Bidirectional Explicit Linear Multi-step} (BELM) samplers, of the exact inversion samplers, which includes all previously proposed heuristic exact inversion samplers as special cases. The BELM formulation is derived from the variable-stepsize-variable-formula linear multi-step method via integrating a bidirectional explicit constraint. We highlight this bidirectional explicit constraint is the key of mathematically exact inversion. We systematically investigate the Local Truncation Error (LTE) within the BELM framework and show that the existing heuristic designs of exact inversion samplers yield sub-optimal LTE. Consequently, we propose the Optimal BELM (O-BELM) sampler through the LTE minimization approach. We conduct additional analysis to substantiate the theoretical stability and global convergence property of the proposed optimal sampler. Comprehensive experiments demonstrate our O-BELM sampler establishes the exact inversion property while achieving high-quality sampling. Additional experiments in image editing and image interpolation highlight the extensive potential of applying O-BELM in varying applications.

One of the main drawback of diffusion models is the slow inference time for image generation. Among the most successful approaches to addressing this problem are distillation methods. However, these methods require considerable computational resources. In this paper, we take another approach to diffusion model acceleration. We conduct a comprehensive study of the UNet encoder and empirically analyze the encoder features. This provides insights regarding their changes during the inference process. In particular, we find that encoder features change minimally, whereas the decoder features exhibit substantial variations across different time-steps. This insight motivates us to omit encoder computation at certain adjacent time-steps and reuse encoder features of previous time-steps as input to the decoder in multiple time-steps. Importantly, this allows us to perform decoder computation in parallel, further accelerating the denoising process. Additionally, we introduce a prior noise injection method to improve the texture details in the generated image. Besides the standard text-to-image task, we also validate our approach on other tasks: text-to-video, personalized generation and reference-guided generation. Without utilizing any knowledge distillation technique, our approach accelerates both the Stable Diffusion (SD) and DeepFloyd-IF model sampling by 41$\%$ and 24$\%$ respectively, and DiT model sampling by 34$\%$, while maintaining high-quality generation performance. Our code will be publicly released.