Diffusion models have achieved remarkable success in diverse domains such as image synthesis, super-resolution, and 3D molecule generation. Surprisingly, the application of diffusion models in graph learning has garnered little attention. In this paper, we aim to bridge this gap by exploring the use of diffusion models for unsupervised graph representation learning. Our investigation commences with the identification of anisotropic structures within graphs and the recognition of a crucial limitation in the vanilla forward diffusion process when dealing with these anisotropic structures. The original forward diffusion process continually adds isotropic Gaussian noise to the data, which may excessively dilute anisotropic signals, leading to rapid signal-to-noise conversion. This rapid conversion poses challenges for training denoising neural networks and obstructs the acquisition of semantically meaningful representations during the reverse process. To overcome this challenge, we introduce a novel class of models termed {\it directional diffusion models}. These models adopt data-dependent, anisotropic, and directional noises in the forward diffusion process. In order to assess the effectiveness of our proposed models, we conduct extensive experiments on 12 publicly available datasets, with a particular focus on two distinct graph representation learning tasks. The experimental results unequivocally establish the superiority of our models over state-of-the-art baselines, underscoring their effectiveness in capturing meaningful graph representations. Our research not only sheds light on the intricacies of the forward process in diffusion models but also underscores the vast potential of these models in addressing a wide spectrum of graph-related tasks. Our code is available at \url{https://github.com/statsle/DDM}.
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Standard diffusion models involve an image transform -- adding Gaussian noise -- and an image restoration operator that inverts this degradation. We observe that the generative behavior of diffusion models is not strongly dependent on the choice of image degradation, and in fact, an entire family of generative models can be constructed by varying this choice. Even when using completely deterministic degradations (e.g., blur, masking, and more), the training and test-time update rules that underlie diffusion models can be easily generalized to create generative models. The success of these fully deterministic models calls into question the community's understanding of diffusion models, which relies on noise in either gradient Langevin dynamics or variational inference and paves the way for generalized diffusion models that invert arbitrary processes.
Theory/Probabilistic Methods
We prove concentration inequalities and associated PAC bounds for both continuous- and discrete-time additive functionals for possibly unbounded functions of multivariate, nonreversible diffusion processes. Our analysis relies on an approach via the Poisson equation allowing us to consider a very broad class of subexponentially ergodic, multivariate diffusion processes. These results add to existing concentration inequalities for additive functionals of diffusion processes which have so far been only available for either bounded functions or for unbounded functions of processes from a significantly smaller class. We demonstrate the power of these exponential inequalities by two examples of very different areas. Considering a possibly high-dimensional, parametric, nonlinear drift model under sparsity constraints we apply the continuous-time concentration results to validate the restricted eigenvalue condition for Lasso estimation, which is fundamental for the derivation of oracle inequalities. The results for discrete additive functionals are applied for an investigation of the unadjusted Langevin MCMC algorithm for sampling of moderately heavy tailed densities $\pi$. In particular, we provide PAC bounds for the sample Monte Carlo estimator of integrals $\pi(f)$ for polynomially growing functions $f$ that quantify sufficient sample and step sizes for approximation within a prescribed margin with high probability.
Deep Learning/Generative Models and Autoencoders
Solving transport problems, i.e. finding a map transporting one given distribution to another, has numerous applications in machine learning. Novel mass transport methods motivated by generative modeling have recently been proposed, e.g. Denoising Diffusion Models (DDMs) and Flow Matching Models (FMMs) implement such a transport through a Stochastic Differential Equation (SDE) or an Ordinary Differential Equation (ODE). However, while it is desirable in many applications to approximate the deterministic dynamic Optimal Transport (OT) map which admits attractive properties, DDMs and FMMs are not guaranteed to provide transports close to the OT map. In contrast, Schrödinger bridges (SBs) compute stochastic dynamic mappings which recover entropy-regularized versions of OT. Unfortunately, existing numerical methods approximating SBs either scale poorly with dimension or accumulate errors across iterations. In this work, we introduce Iterative Markovian Fitting (IMF), a new methodology for solving SB problems, and Diffusion Schrödinger Bridge Matching (DSBM), a novel numerical algorithm for computing IMF iterates. DSBM significantly improves over previous SB numerics and recovers as special/limiting cases various recent transport methods. We demonstrate the performance of DSBM on a variety of problems.
Applications/Computer Vision
Generative modeling has recently undergone remarkable advancements, primarily propelled by the transformative implications of Diffusion Probabilistic Models (DPMs). The impressive capability of these models, however, often entails significant computational overhead during both training and inference. To tackle this challenge, we present Diff-Pruning, an efficient compression method tailored for learning lightweight diffusion models from pre-existing ones, without the need for extensive re-training. The essence of Diff-Pruning is encapsulated in a Taylor expansion over pruned timesteps, a process that disregards non-contributory diffusion steps and ensembles informative gradients to identify important weights. Our empirical assessment, undertaken across several datasets highlights two primary benefits of our proposed method: 1) Efficiency: it enables approximately a 50\% reduction in FLOPs at a mere 10% to 20% of the original training expenditure; 2) Consistency: the pruned diffusion models inherently preserve generative behavior congruent with their pre-trained models.
Social Aspects/Fairness, Equity, Justice and Safety
Item-side group fairness (IGF) requires a recommendation model to treat different item groups similarly, and has a crucial impact on information diffusion, consumption activity, and market equilibrium. Previous IGF notions only focus on the direct utility of the item exposures, i.e., the exposure numbers across different item groups. Nevertheless, the item exposures also facilitate utility gained from the neighboring users via social influence, called social utility, such as information sharing on the social media. To fill this gap, this paper introduces two social attribute-aware IGF metrics, which require similar user social attributes on the exposed items across the different item groups. In light of the trade-off between the direct utility and social utility, we formulate a new multi-objective optimization problem for training recommender models with flexible trade-off while ensuring controllable accuracy. To solve this problem, we develop a gradient-based optimization algorithm and theoretically show that the proposed algorithm can find Pareto optimal solutions with varying trade-off and guaranteed accuracy. Extensive experiments on two real-world datasets validate the effectiveness of our approach.
Reinforcement Learning/Batch Offline
Offline reinforcement learning (RL) aims to learn optimal policies from offline datasets, where the parameterization of policies is crucial but often overlooked. Recently, Diffsuion-QL significantly boosts the performance of offline RL by representing a policy with a diffusion model, whose success relies on a parametrized Markov Chain with hundreds of steps for sampling. However, Diffusion-QL suffers from two critical limitations. 1) It is computationally inefficient to forward and backward through the whole Markov chain during training. 2) It is incompatible with maximum likelihood-based RL algorithms (e.g., policy gradient methods) as the likelihood of diffusion models is intractable. Therefore, we propose efficient diffusion policy (EDP) to overcome these two challenges. EDP approximately constructs actions from corrupted ones at training to avoid running the sampling chain. We conduct extensive experiments on the D4RL benchmark. The results show that EDP can reduce the diffusion policy training time from 5 days to 5 hours on gym-locomotion tasks. Moreover, we show that EDP is compatible with various offline RL algorithms (TD3, CRR, and IQL) and achieves new state-of-the-art on D4RL by large margins over previous methods.
Miscellaneous Aspects of Machine Learning/Everything Else
Machine learning research has long focused on models rather than datasets, and prominent datasets are used for common ML tasks without regard to the breadth, difficulty, and faithfulness of the underlying problems. Neglecting the fundamental importance of data has given rise to inaccuracy, bias, and fragility in real-world applications, and research is hindered by saturation across existing dataset benchmarks. In response, we present DataPerf, a community-led benchmark suite for evaluating ML datasets and data-centric algorithms. We aim to foster innovation in data-centric AI through competition, comparability, and reproducibility. We enable the ML community to iterate on datasets, instead of just architectures, and we provide an open, online platform with multiple rounds of challenges to support this iterative development. The first iteration of DataPerf contains five benchmarks covering a wide spectrum of data-centric techniques, tasks, and modalities in vision, speech, acquisition, debugging, and diffusion prompting, and we support hosting new contributed benchmarks from the community. The benchmarks, online evaluation platform, and baseline implementations are open source, and the MLCommons Association will maintain DataPerf to ensure long-term benefits to academia and industry.
Applications/Robotics
The objective of pedestrian trajectory prediction is to estimate the future paths of pedestrians by leveraging historical observations, which plays a vital role in ensuring the safety of self-driving vehicles and navigation robots. Previous works usually rely on a sufficient amount of observation time to accurately predict future trajectories. However, there are many real-world situations where the model lacks sufficient time to observe, such as when pedestrians abruptly emerge from blind spots, resulting in inaccurate predictions and even safety risks. Therefore, it is necessary to perform trajectory prediction based on instantaneous observations, which has rarely been studied before. In this paper, we propose a Bi-directional Consistent Diffusion framework tailored for instantaneous trajectory prediction, named BCDiff. At its heart, we develop two coupled diffusion models by designing a mutual guidance mechanism which can bidirectionally and consistently generate unobserved historical trajectories and future trajectories step-by-step, to utilize the complementary information between them. Specifically, at each step, the predicted unobserved historical trajectories and limited observed trajectories guide one diffusion model to generate future trajectories, while the predicted future trajectories and observed trajectories guide the other diffusion model to predict unobserved historical trajectories. Given the presence of relatively high noise in the generated trajectories during the initial steps, we introduce a gating mechanism to learn the weights between the predicted trajectories and the limited observed trajectories for automatically balancing their contributions. By means of this iterative and mutually guided generation process, both the future and unobserved historical trajectories undergo continuous refinement, ultimately leading to accurate predictions. Essentially, BCDiff is an encoder-free framework that can be compatible with existing trajectory prediction models in principle. Experiments show that our proposed BCDiff significantly improves the accuracy of instantaneous trajectory prediction on the ETH/UCY and Stanford Drone datasets, compared to related approaches.
Applications/Language, Speech and Dialog
Well-designed prompts can guide text-to-image models to generate amazing images. However, the performant prompts are often model-specific and misaligned with user input. Instead of laborious human engineering, we propose prompt adaptation, a general framework that automatically adapts original user input to model-preferred prompts. Specifically, we first perform supervised fine-tuning with a pretrained language model on a small collection of manually engineered prompts. Then we use reinforcement learning to explore better prompts. We define a reward function that encourages the policy to generate more aesthetically pleasing images while preserving the original user intentions. Experimental results on Stable Diffusion show that our method outperforms manual prompt engineering in terms of both automatic metrics and human preference ratings. Moreover, reinforcement learning further boosts performance, especially on out-of-domain prompts.
Deep Learning/Robustness
Counterfactual examples have proven to be valuable in the field of natural language processing (NLP) for both evaluating and improving the robustness of language models to spurious correlations in datasets. Despite their demonstrated utility for NLP, multimodal counterfactual examples have been relatively unexplored due to the difficulty of creating paired image-text data with minimal counterfactual changes. To address this challenge, we introduce a scalable framework for automatic generation of counterfactual examples using text-to-image diffusion models. We use our framework to create COCO-Counterfactuals, a multimodal counterfactual dataset of paired image and text captions based on the MS-COCO dataset. We validate the quality of COCO-Counterfactuals through human evaluations and show that existing multimodal models are challenged by our counterfactual image-text pairs. Additionally, we demonstrate the usefulness of COCO-Counterfactuals for improving out-of-domain generalization of multimodal vision-language models via training data augmentation. We make our code and the COCO-Counterfactuals dataset publicly available.
Applications/Chemistry and Drug Discovery
In recent years, AI-assisted drug design methods have been proposed to generate molecules given the pockets' structures of target proteins. Most of them are {\em atom-level-based} methods, which consider atoms as basic components and generate atom positions and types. In this way, however, it is hard to generate realistic fragments with complicated structures. To solve this, we propose \textsc{D3FG}, a {\em functional-group-based} diffusion model for pocket-specific molecule generation and elaboration. \textsc{D3FG} decomposes molecules into two categories of components: functional groups defined as rigid bodies and linkers as mass points. And the two kinds of components can together form complicated fragments that enhance ligand-protein interactions. To be specific, in the diffusion process, \textsc{D3FG} diffuses the data distribution of the positions, orientations, and types of the components into a prior distribution; In the generative process, the noise is gradually removed from the three variables by denoisers parameterized with designed equivariant graph neural networks. In the experiments, our method can generate molecules with more realistic 3D structures, competitive affinities toward the protein targets, and better drug properties. Besides, \textsc{D3FG} as a solution to a new task of molecule elaboration, could generate molecules with high affinities based on existing ligands and the hotspots of target proteins.
Deep Learning/Generative Models and Autoencoders
The Stable Diffusion model is a prominent text-to-image generation model that relies on a text prompt as its input, which is encoded using the Contrastive Language-Image Pre-Training (CLIP). However, text prompts have limitations when it comes to incorporating implicit information from reference images. Existing methods have attempted to address this limitation by employing expensive training procedures involving millions of training samples for image-to-image generation. In contrast, this paper demonstrates that the CLIP model, as utilized in Stable Diffusion, inherently possesses the ability to instantaneously convert images into text prompts. Such an image-to-prompt conversion can be achieved by utilizing a linear projection matrix that is calculated in a closed form. Moreover, the paper showcases that this capability can be further enhanced by either utilizing a small amount of similar-domain training data (approximately 100 images) or incorporating several online training steps (around 30 iterations) on the reference images. By leveraging these approaches, the proposed method offers a simple and flexible solution to bridge the gap between images and text prompts. This methodology can be applied to various tasks such as image variation and image editing, facilitating more effective and seamless interaction between images and textual prompts.
Deep Learning/Generative Models and Autoencoders
Video generation necessitates both global coherence and local realism. This work presents a novel non-autoregressive method GLOBER, which first generates global features to obtain comprehensive global guidance and then synthesizes video frames based on the global features to generate coherent videos. Specifically, we propose a video auto-encoder, where a video encoder encodes videos into global features, and a video decoder, built on a diffusion model, decodes the global features and synthesizes video frames in a non-autoregressive manner. To achieve maximum flexibility, our video decoder perceives temporal information through normalized frame indexes, which enables it to synthesize arbitrary sub video clips with predetermined starting and ending frame indexes. Moreover, a novel adversarial loss is introduced to improve the global coherence and local realism between the synthesized video frames. Finally, we employ a diffusion-based video generator to fit the global features outputted by the video encoder for video generation. Extensive experimental results demonstrate the effectiveness and efficiency of our proposed method, and new state-of-the-art results have been achieved on multiple benchmarks.
Deep Learning/Generative Models and Autoencoders
The power of DNNs relies heavily on the quantity and quality of training data. However, collecting and annotating data on a large scale is often expensive and time-consuming. To address this issue, we explore a new task, termed dataset expansion, aimed at expanding a ready-to-use small dataset by automatically creating new labeled samples. To this end, we present a Guided Imagination Framework (GIF) that leverages cutting-edge generative models like DALL-E2 and Stable Diffusion (SD) to "imagine" and create informative new data from the input seed data. Specifically, GIF conducts data imagination by optimizing the latent features of the seed data in the semantically meaningful space of the prior model, resulting in the creation of photo-realistic images with new content. To guide the imagination towards creating informative samples for model training, we introduce two key criteria, i.e., class-maintained information boosting and sample diversity promotion. These criteria are verified to be essential for effective dataset expansion: GIF-SD obtains 13.5% higher model accuracy on natural image datasets than unguided expansion with SD. With these essential criteria, GIF successfully expands small datasets in various scenarios, boosting model accuracy by 36.9% on average over six natural image datasets and by 13.5% on average over three medical datasets. The source code is available at https://github.com/Vanint/DatasetExpansion.
Deep Learning/Generative Models and Autoencoders
Modern successes of diffusion models in learning complex, high-dimensional data distributions are attributed, in part, to their capability to construct diffusion processes with analytic transition kernels and score functions. The tractability results in a simulation-free framework with stable regression losses, from which reversed, generative processes can be learned at scale. However, when data is confined to a constrained set as opposed to a standard Euclidean space, these desirable characteristics appear to be lost based on prior attempts. In this work, we propose Mirror Diffusion Models (MDM), a new class of diffusion models that generate data on convex constrained sets without losing any tractability. This is achieved by learning diffusion processes in a dual space constructed from a mirror map, which, crucially, is a standard Euclidean space. We derive efficient computation of mirror maps for popular constrained sets, such as simplices and $\ell_2$-balls, showing significantly improved performance of MDM over existing methods. For safety and privacy purposes, we also explore constrained sets as a new mechanism to embed invisible but quantitative information (i.e., watermarks) in generated data, for which MDM serves as a compelling approach. Our work brings new algorithmic opportunities for learning tractable diffusion on complex domains.
Deep Learning/Graph Neural Networks
Trending topic diffusion and prediction analysis is an important problem and has been well studied in social networks. Representation learning is an effective way to extract node embeddings, which can help for topic propagation analysis by completing downstream tasks such as link prediction and node classification. In real world, there are often several trending topics or opinion leaders in public opinion space at the same time and they can be regarded as different centers of public opinion. A public opinion field will be formed surrounding every center. These public opinion fields compete for public's attention and it will potentially affect the development of public opinion. However, the existing methods do not consider public opinion field effect for trending topics diffusion. In this paper, we introduce three well-known observations about public opinion field effect in media and communication studies, and propose a novel and effective heterogeneous representation learning framework to incorporate public opinion field effect and social circle influence effect. To the best of our knowledge, our work is the first to consider these effects in representation learning for trending topic diffusion. Extensive experiments on real-world datasets validate the superiority of our model.
Applications/Time Series
Many unsupervised methods have recently been proposed for multivariate time series anomaly detection. However, existing works mainly focus on stable data yet often omit the drift generated from non-stationary environments, which may lead to numerous false alarms. We propose **D**ynamic **D**ecomposition with **D**iffusion **R**econstruction (D$^3$R), a novel anomaly detection network for real-world unstable data to fill the gap. D$^3$R tackles the drift via decomposition and reconstruction. In the decomposition procedure, we utilize data-time mix-attention to dynamically decompose long-period multivariate time series, overcoming the limitation of the local sliding window. The information bottleneck is critical yet difficult to determine in the reconstruction procedure. To avoid retraining once the bottleneck changes, we control it externally by noise diffusion and directly reconstruct the polluted data. The whole model can be trained end-to-end. Extensive experiments on various real-world datasets demonstrate that D$^3$R significantly outperforms existing methods, with a 11% average relative improvement over the previous SOTA models.
Applications/Computer Vision
Diffusion Probabilistic Models (DPMs) have recently shown remarkable performance in image generation tasks, which are capable of generating highly realistic images. When adopting DPMs for image restoration tasks, the crucial aspect lies in how to integrate the conditional information to guide the DPMs to generate accurate and natural output, which has been largely overlooked in existing works. In this paper, we present a unified conditional framework based on diffusion models for image restoration. We leverage a lightweight UNet to predict initial guidance and the diffusion model to learn the residual of the guidance. By carefully designing the basic module and integration module for the diffusion model block, we integrate the guidance and other auxiliary conditional information into every block of the diffusion model to achieve spatially-adaptive generation conditioning. To handle high-resolution images, we propose a simple yet effective inter-step patch-splitting strategy to produce arbitrary-resolution images without grid artifacts. We evaluate our conditional framework on three challenging tasks: extreme low-light denoising, deblurring, and JPEG restoration, demonstrating its significant improvements in perceptual quality and the generalization to restoration tasks. The code will be released at https://zhangyi-3.github.io/project/UCDIR/.
Social Aspects/Fairness, Equity, Justice and Safety
As machine learning-enabled Text-to-Image (TTI) systems are becoming increasingly prevalent and seeing growing adoption as commercial services, characterizing the social biases they exhibit is a necessary first step to lowering their risk of discriminatory outcomes. This evaluation, however, is made more difficult by the synthetic nature of these systems’ outputs: common definitions of diversity are grounded in social categories of people living in the world, whereas the artificial depictions of fictive humans created by these systems have no inherent gender or ethnicity. To address this need, we propose a new method for exploring the social biases in TTI systems. Our approach relies on characterizing the variation in generated images triggered by enumerating gender and ethnicity markers in the prompts, and comparing it to the variation engendered by spanning different professions. This allows us to (1) identify specific bias trends, (2) provide targeted scores to directly compare models in terms of diversity and representation, and (3) jointly model interdependent social variables to support a multidimensional analysis. We leverage this method to analyze images generated by 3 popular TTI systems (Dall·E 2 , Stable Diffusion v 1.4 and 2) and find that while all of their outputs show correlations with US labor demographics, they also consistently under-represent marginalized identities to different extents. We also release the datasets and low-code interactive bias exploration platforms developed forthis work, as well as the necessary tools to similarly evaluate additional TTI systems.