论文检索

Applications/Chemistry and Drug Discovery

Jiaqi Guan, Xingang Peng, PeiQi Jiang, Yunan Luo, Jian Peng, Jianzhu Ma

Targeted protein degradation techniques, such as PROteolysis TArgeting Chimeras (PROTACs), have emerged as powerful tools for selectively removing disease-causing proteins. One challenging problem in this field is designing a linker to connect different molecular fragments to form a stable drug-candidate molecule. Existing models for linker design assume that the relative positions of the fragments are known, which may not be the case in real scenarios. In this work, we address a more general problem where the poses of the fragments are *unknown* in 3D space. We develop a 3D equivariant diffusion model that jointly learns the generative process of both fragment poses and the 3D structure of the linker. By viewing fragments as rigid bodies, we design a fragment pose prediction module inspired by the Newton-Euler equations in rigid body mechanics. Empirical studies on ZINC and PROTAC-DB datasets demonstrate that our model can generate chemically valid, synthetically-accessible, and low-energy molecules under both unconstrained and constrained generation settings.

Deep Learning/Generative Models and Autoencoders

Mingyuan Zhou, Tianqi Chen, Zhendong Wang, Huangjie Zheng

We introduce beta diffusion, a novel generative modeling method that integrates demasking and denoising to generate data within bounded ranges. Using scaled and shifted beta distributions, beta diffusion utilizes multiplicative transitions over time to create both forward and reverse diffusion processes, maintaining beta distributions in both the forward marginals and the reverse conditionals, given the data at any point in time. Unlike traditional diffusion-based generative models relying on additive Gaussian noise and reweighted evidence lower bounds (ELBOs), beta diffusion is multiplicative and optimized with KL-divergence upper bounds (KLUBs) derived from the convexity of the KL divergence. We demonstrate that the proposed KLUBs are more effective for optimizing beta diffusion compared to negative ELBOs, which can also be derived as the KLUBs of the same KL divergence with its two arguments swapped. The loss function of beta diffusion, expressed in terms of Bregman divergence, further supports the efficacy of KLUBs for optimization. Experimental results on both synthetic data and natural images demonstrate the unique capabilities of beta diffusion in generative modeling of range-bounded data and validate the effectiveness of KLUBs in optimizing diffusion models, thereby making them valuable additions to the family of diffusion-based generative models and the optimization techniques used to train them.

Deep Learning/Generative Models and Autoencoders

Xin Yan, Hui Fang, Qiang He

Information diffusion problems, such as the spread of epidemics or rumors, are widespread in society. The inverse problems of graph diffusion, which involve locating the sources and identifying the paths of diffusion based on currently observed diffusion graphs, are crucial to controlling the spread of information. The problem of localizing the source of diffusion is highly ill-posed, presenting a major obstacle in accurately assessing the uncertainty involved. Besides, while comprehending how information diffuses through a graph is crucial, there is a scarcity of research on reconstructing the paths of information propagation. To tackle these challenges, we propose a probabilistic model called DDMSL (Discrete Diffusion Model for Source Localization). Our approach is based on the natural diffusion process of information propagation over complex networks, which can be formulated using a message-passing function. First, we model the forward diffusion of information using Markov chains. Then, we design a reversible residual network to construct a denoising-diffusion model in discrete space for both source localization and reconstruction of information diffusion paths. We provide rigorous theoretical guarantees for DDMSL and demonstrate its effectiveness through extensive experiments on five real-world datasets.

Deep Learning/Generative Models and Autoencoders

Chen Xu, Xiuyuan Cheng, Yao Xie

Normalizing flow is a class of deep generative models for efficient sampling and likelihood estimation, which achieves attractive performance, particularly in high dimensions. The flow is often implemented using a sequence of invertible residual blocks. Existing works adopt special network architectures and regularization of flow trajectories. In this paper, we develop a neural ODE flow network called JKO-iFlow, inspired by the Jordan-Kinderleherer-Otto (JKO) scheme, which unfolds the discrete-time dynamic of the Wasserstein gradient flow. The proposed method stacks residual blocks one after another, allowing efficient block-wise training of the residual blocks, avoiding sampling SDE trajectories and score matching or variational learning, thus reducing the memory load and difficulty in end-to-end training. We also develop adaptive time reparameterization of the flow network with a progressive refinement of the induced trajectory in probability space to improve the model accuracy further. Experiments with synthetic and real data show that the proposed JKO-iFlow network achieves competitive performance compared with existing flow and diffusion models at a significantly reduced computational and memory cost.

Deep Learning/Generative Models and Autoencoders

Andrey Okhotin, Dmitry Molchanov, Arkhipkin Vladimir, Grigory Bartosh, Viktor Ohanesian, Aibek Alanov, Dmitry Vetrov

Denoising Diffusion Probabilistic Models (DDPMs) provide the foundation for the recent breakthroughs in generative modeling.Their Markovian structure makes it difficult to define DDPMs with distributions other than Gaussian or discrete.In this paper, we introduce Star-Shaped DDPM (SS-DDPM).Its *star-shaped diffusion process* allows us to bypass the need to define the transition probabilities or compute posteriors.We establish duality between star-shaped and specific Markovian diffusions for the exponential family of distributions and derive efficient algorithms for training and sampling from SS-DDPMs.In the case of Gaussian distributions, SS-DDPM is equivalent to DDPM.However, SS-DDPMs provide a simple recipe for designing diffusion models with distributions such as Beta, von Mises–Fisher, Dirichlet, Wishart and others, which can be especially useful when data lies on a constrained manifold.We evaluate the model in different settings and find it competitive even on image data, where Beta SS-DDPM achieves results comparable to a Gaussian DDPM.Our implementation is available at https://github.com/andrey-okhotin/star-shaped

Applications/Health

Matthew Lyon, Paul Armitage, Mauricio A Álvarez

Diffusion MRI (dMRI) is a widely used imaging modality, but requires long scanning times to acquire high resolution datasets. By leveraging the unique geometry present within this domain, we present a novel approach to dMRI angular super-resolution that extends upon the parametric continuous convolution (PCConv) framework. We introduce several additions to the operation including a Fourier feature mapping, 'global' co-ordinates, and domain specific context. Using this framework, we build a fully parametric continuous convolution network (PCCNN) and compare against existing models. We demonstrate the PCCNN performs competitively while using significantly fewer parameters. Moreover, we show that this formulation generalises well to clinically relevant downstream analyses such as fixel-based analysis, and neurite orientation dispersion and density imaging.

Theory/Learning Theory

Kulin Shah, Sitan Chen, Adam Klivans

Recent works have shown that diffusion models can learn essentially any distribution provided one can perform score estimation.Yet it remains poorly understood under what settings score estimation is possible, let alone when practical gradient-based algorithms for this task can provably succeed. In this work, we give the first provably efficient results for one of the most fundamental distribution families, Gaussian mixture models.We prove that GD on the denoising diffusion probabilistic model (DDPM) objective can efficiently recover the ground truth parameters of the mixture model in the following two settings:1. We show GD with random initialization learns mixtures of two spherical Gaussians in $d$ dimensions with $1/\text{poly}(d)$-separated centers.2. We show GD with a warm start learns mixtures of $K$ spherical Gaussians with $\Omega(\sqrt{\log(\min(K,d))})$-separated centers.A key ingredient in our proofs is a new connection between score-based methods and two other approaches to distribution learning, EM and spectral methods.

Social Aspects/Trustworthy Machine Learning

Mintong Kang, Dawn Song, Bo Li

Diffusion-based purification defenses leverage diffusion models to remove crafted perturbations of adversarial examples and achieve state-of-the-art robustness. Recent studies show that even advanced attacks cannot break such defenses effectively, since the purification process induces an extremely deep computational graph which poses the potential problem of gradient obfuscation, high memory cost, and unbounded randomness. In this paper, we propose a unified framework DiffAttack to perform effective and efficient attacks against diffusion-based purification defenses, including both DDPM and score-based approaches. In particular, we propose a deviated-reconstruction loss at intermediate diffusion steps to induce inaccurate density gradient estimation to tackle the problem of vanishing/exploding gradients. We also provide a segment-wise forwarding-backwarding algorithm, which leads to memory-efficient gradient backpropagation. We validate the attack effectiveness of DiffAttack compared with existing adaptive attacks on CIFAR-10 and ImageNet. We show that DiffAttack decreases the robust accuracy of models compared with SOTA attacks by over 20\% on CIFAR-10 under $\ell_\infty$ attack $(\epsilon=8/255)$, and over 10\% on ImageNet under $\ell_\infty$ attack $(\epsilon=4/255)$. We conduct a series of ablations studies, and we find 1) DiffAttack with the deviated-reconstruction loss added over uniformly sampled time steps is more effective than that added over only initial/final steps, and 2) diffusion-based purification with a moderate diffusion length is more robust under DiffAttack.

Social Aspects/Trustworthy Machine Learning

Yuxin Wen, John Kirchenbauer, Jonas Geiping, Tom Goldstein

Watermarking the outputs of generative models is a crucial technique for tracing copyright and preventing potential harm from AI-generated content. In this paper, we introduce a novel technique called Tree-Ring Watermarking that robustly fingerprints diffusion model outputs. Unlike existing methods that perform post-hoc modifications to images after sampling, Tree-Ring Watermarking subtly influences the entire sampling process, resulting in a model fingerprint that is invisible to humans. The watermark embeds a pattern into the initial noise vector used for sampling. These patterns are structured in Fourier space so that they are invariant to convolutions, crops, dilations, flips, and rotations. After image generation, the watermark signal is detected by inverting the diffusion process to retrieve the noise vector, which is then checked for the embedded signal. We demonstrate that this technique can be easily applied to arbitrary diffusion models, including text-conditioned Stable Diffusion, as a plug-in with negligible loss in FID. Our watermark is semantically hidden in the image space and is far more robust than watermarking alternatives that are currently deployed.

Reinforcement Learning

Haoran He, Chenjia Bai, Kang Xu, Zhuoran Yang, Weinan Zhang, Dong Wang, Bin Zhao, Xuelong Li

Diffusion models have demonstrated highly-expressive generative capabilities in vision and NLP. Recent studies in reinforcement learning (RL) have shown that diffusion models are also powerful in modeling complex policies or trajectories in offline datasets. However, these works have been limited to single-task settings where a generalist agent capable of addressing multi-task predicaments is absent. In this paper, we aim to investigate the effectiveness of a single diffusion model in modeling large-scale multi-task offline data, which can be challenging due to diverse and multimodal data distribution. Specifically, we propose Multi-Task Diffusion Model (\textsc{MTDiff}), a diffusion-based method that incorporates Transformer backbones and prompt learning for generative planning and data synthesis in multi-task offline settings. \textsc{MTDiff} leverages vast amounts of knowledge available in multi-task data and performs implicit knowledge sharing among tasks. For generative planning, we find \textsc{MTDiff} outperforms state-of-the-art algorithms across 50 tasks on Meta-World and 8 maps on Maze2D. For data synthesis, \textsc{MTDiff} generates high-quality data for testing tasks given a single demonstration as a prompt, which enhances the low-quality datasets for even unseen tasks.

Deep Learning/Generative Models and Autoencoders

Royi Rassin, Eran Hirsch, Daniel Glickman, Shauli Ravfogel, Yoav Goldberg, Gal Chechik

Text-conditioned image generation models often generate incorrect associations between entities and their visual attributes. This reflects an impaired mapping between linguistic binding of entities and modifiers in the prompt and visual binding of the corresponding elements in the generated image. As one example, a query like ``a pink sunflower and a yellow flamingo'' may incorrectly produce an image of a yellow sunflower and a pink flamingo. To remedy this issue, we propose SynGen, an approach which first syntactically analyses the prompt to identify entities and their modifiers, and then uses a novel loss function that encourages the cross-attention maps to agree with the linguistic binding reflected by the syntax. Specifically, we encourage large overlap between attention maps of entities and their modifiers, and small overlap with other entities and modifier words. The loss is optimized during inference, without retraining or fine-tuning the model. Human evaluation on three datasets, including one new and challenging set, demonstrate significant improvements of SynGen compared with current state of the art methods. This work highlights how making use of sentence structure during inference can efficiently and substantially improve the faithfulness of text-to-image generation.

Deep Learning/Generative Models and Autoencoders

Grace Luo, Lisa Dunlap, Dong Huk Park, Aleksander Holynski, Trevor Darrell

Diffusion models have been shown to be capable of generating high-quality images, suggesting that they could contain meaningful internal representations. Unfortunately, the feature maps that encode a diffusion model's internal information are spread not only over layers of the network, but also over diffusion timesteps, making it challenging to extract useful descriptors. We propose Diffusion Hyperfeatures, a framework for consolidating multi-scale and multi-timestep feature maps into per-pixel feature descriptors that can be used for downstream tasks. These descriptors can be extracted for both synthetic and real images using the generation and inversion processes. We evaluate the utility of our Diffusion Hyperfeatures on the task of semantic keypoint correspondence: our method achieves superior performance on the SPair-71k real image benchmark. We also demonstrate that our method is flexible and transferable: our feature aggregation network trained on the inversion features of real image pairs can be used on the generation features of synthetic image pairs with unseen objects and compositions. Our code is available at https://diffusion-hyperfeatures.github.io.

Deep Learning/Generative Models and Autoencoders

Martin Gonzalez, Nelson Fernandez Pinto, Thuy Tran, elies Gherbi, Hatem Hajri, Nader Masmoudi

A potent class of generative models known as Diffusion Probabilistic Models(DPMs) has become prominent. A forward diffusion process adds gradually noiseto data, while a model learns to gradually denoise. Sampling from pre-trainedDPMs is obtained by solving differential equations (DE) defined by the learntmodel, a process which has shown to be prohibitively slow. Numerous efforts onspeeding-up this process have consisted on crafting powerful ODE solvers.Despite being quick, such solvers do not usually reach the optimal qualityachieved by available slow SDE solvers. Our goal is to propose SDE solvers thatreach optimal quality without requiring several hundreds or thousands of NFEsto achieve that goal. We propose Stochastic Explicit ExponentialDerivative-free Solvers (SEEDS), improving and generalizing ExponentialIntegrator approaches to the stochastic case on several frameworks. After carefully analyzing the formulation of exactsolutions of diffusion SDEs, we craft SEEDS to analytically compute the linearpart of such solutions. Inspired by the Exponential Time-Differencing method,SEEDS use a novel treatment of the stochastic components of solutions,enabling the analytical computation of their variance, and contains high-orderterms allowing to reach optimal quality sampling $\sim3$-$5\times$ faster than previousSDE methods. We validate our approach on several image generation benchmarks,showing that SEEDS outperform or are competitive with previous SDE solvers.Contrary to the latter, SEEDS are derivative and training free, and we fullyprove strong convergence guarantees for them.

Myungsub Choi

We introduce the problem of referring object manipulation (ROM), which aims to generate photo-realistic image edits regarding two textual descriptions: 1) a text referring to an object in the input image and 2) a text describing how to manipulate the referred object. A successful ROM model would enable users to simply use natural language to manipulate images, removing the need for learning sophisticated image editing software. We present one of the first approach to address this challenging multi-modal problem by combining a referring image segmentation method with a text-guided diffusion model. Specifically, we propose a conditional classifier-free guidance scheme to better guide the diffusion process along the direction from the referring expression to the target prompt. In addition, we provide a new localized ranking method and further improvements to make the generated edits more robust. Experimental results show that the proposed framework can serve as a simple but strong baseline for referring object manipulation. Also, comparisons with several baseline text-guided diffusion models demonstrate the effectiveness of our conditional classifier-free guidance technique.

Ruizhi Shao, Zerong Zheng, Hongwen Zhang, Jingxiang Sun, Yebin Liu

We propose DiffuStereo, a novel system using only sparse cameras (8 in this work) for high-quality 3D human reconstruction. At its core is a novel diffusion-based stereo module, which introduces diffusion models, a type of powerful generative models, into the iterative stereo matching network. To this end, we design a new diffusion kernel and additional stereo constraints to facilitate stereo matching and depth estimation in the network. We further present a multi-level stereo network architecture to handle high-resolution (up to 4k) inputs without requiring unaffordable memory footprint. Given a set of sparse-view color images of a human, the proposed multi-level diffusion-based stereo network can produce highly accurate depth maps, which are then converted into a high-quality 3D human model through an efficient multi-view fusion strategy. Overall, our method enables automatic reconstruction of human models with quality on par to high-end dense-view camera rigs, and this is achieved using a much more light-weight hardware setup. Experiments show that our method outperforms state-of-the-art methods by a large margin both qualitatively and quantitatively.

Boah Kim, Inhwa Han, Jong Chul Ye

Deformable image registration is one of the fundamental tasks in medical imaging. Classical registration algorithms usually require a high computational cost for iterative optimizations. Although deep-learning-based methods have been developed for fast image registration, it is still challenging to obtain realistic continuous deformations from a moving image to a fixed image with less topological folding problem. To address this, here we present a novel diffusion-model-based image registration method, called DiffuseMorph. DiffuseMorph not only generates synthetic deformed images through reverse diffusion but also allows image registration by deformation fields. Specifically, the deformation fields are generated by the conditional score function of the deformation between the moving and fixed images, so that the registration can be performed from continuous deformation by simply scaling the latent feature of the score. Experimental results on 2D facial and 3D medical image registration tasks demonstrate that our method provides flexible deformations with topology preservation capability.

Bowen Jing, Gabriele Corso, Renato Berlinghieri, Tommi Jaakkola

Score-based models generate samples by mapping noise to data (and vice versa) via a high-dimensional diffusion process. We question whether it is necessary to run this entire process at high dimensionality and incur all the inconveniences thereof. Instead, we restrict the diffusion via projections onto subspaces as the data distribution evolves toward noise. When applied to state-of-the-art models, our framework simultaneously improves sample quality---reaching an FID of 2.17 on unconditional CIFAR-10---and reduces the computational cost of inference for the same number of denoising steps. Our framework is fully compatible with continuous-time diffusion and retains its flexible capabilities, including exact log-likelihoods and controllable generation. Code is available at https://github.com/bjing2016/subspace-diffusion.

Sam Bond-Taylor, Peter Hessey, Hiroshi Sasaki, Toby P. Breckon, Chris G. Willcocks

Whilst diffusion probabilistic models can generate high quality image content, key limitations remain in terms of both generating high-resolution imagery and their associated high computational requirements. Recent Vector-Quantized image models have overcome this limitation of image resolution but are prohibitively slow and unidirectional as they generate tokens via element-wise autoregressive sampling from the prior. By contrast, in this paper we propose a novel discrete diffusion probabilistic model prior which enables parallel prediction of Vector-Quantized tokens by using an unconstrained Transformer architecture as the backbone. During training, tokens are randomly masked in an order-agnostic manner and the Transformer learns to predict the original tokens. This parallelism of Vector-Quantized token prediction in turn facilitates unconditional generation of globally consistent high-resolution and diverse imagery at a fraction of the computational expense. In this manner, we can generate image resolutions exceeding that of the original training set samples whilst additionally provisioning per-image likelihood estimates (in a departure from generative adversarial approaches). Our approach achieves state-of-the-art results in terms of the manifold overlap metrics Coverage (LSUN Bedroom: 0.83; LSUN Churches: 0.73; FFHQ: 0.80) and Density (LSUN Bedroom: 1.51; LSUN Churches: 1.12; FFHQ: 1.20), and performs competitively on FID (LSUN Bedroom: 3.64; LSUN Churches: 4.07; FFHQ: 6.11) whilst offering advantages in terms of both computation and reduced training set requirements.

José Lezama, Huiwen Chang, Lu Jiang, Irfan Essa

Non-autoregressive generative transformers recently demonstrated impressive image generation performance, and orders of magnitude faster sampling than their autoregressive counterparts. However, optimal parallel sampling from the true joint distribution of visual tokens remains an open challenge. In this paper we introduce Token-Critic, an auxiliary model to guide the sampling of a non-autoregressive generative transformer. Given a masked-and-reconstructed real image, the Token-Critic model is trained to distinguish which visual tokens belong to the original image and which were sampled by the generative transformer. During non-autoregressive iterative sampling, Token-Critic is used to select which tokens to accept and which to reject and resample. Coupled with Token-Critic, a state-of-the-art generative transformer significantly improves its performance, and outperforms recent diffusion models and GANs in terms of the trade-off between generated image quality and diversity, in the challenging class-conditional ImageNet generation.

Hengyuan Ma, Li Zhang, Xiatian Zhu, Jianfeng Feng

Score-based generative models (SGMs) have recently emerged as a promising class of generative models. However, a fundamental limitation is that their inference is very slow due to a need for many (e.g., 2000) iterations of sequential computations. An intuitive acceleration method is to reduce the sampling iterations which however causes severe performance degradation. We investigate this problem by viewing the diffusion sampling process as a Metropolis adjusted Langevin algorithm, which helps reveal the underlying cause to be ill-conditioned curvature. Under this insight, we propose a model-agnostic preconditioned diffusion sampling (PDS) method that leverages matrix preconditioning to alleviate the aforementioned problem. Crucially, PDS is proven theoretically to converge to the original target distribution of a SGM, no need for retraining. Extensive experiments on three image datasets with a variety of resolutions and diversity validate that PDS consistently accelerates off-the-shelf SGMs whilst maintaining the synthesis quality. In particular, PDS can accelerate by up to 29x on more challenging high resolution (1024x1024) image generation.