new

Get trending papers in your email inbox!

Subscribe

Daily Papers

byAK and the research community

Sep 22

Score-Based Generative Modeling through Stochastic Differential Equations

Creating noise from data is easy; creating data from noise is generative modeling. We present a stochastic differential equation (SDE) that smoothly transforms a complex data distribution to a known prior distribution by slowly injecting noise, and a corresponding reverse-time SDE that transforms the prior distribution back into the data distribution by slowly removing the noise. Crucially, the reverse-time SDE depends only on the time-dependent gradient field (\aka, score) of the perturbed data distribution. By leveraging advances in score-based generative modeling, we can accurately estimate these scores with neural networks, and use numerical SDE solvers to generate samples. We show that this framework encapsulates previous approaches in score-based generative modeling and diffusion probabilistic modeling, allowing for new sampling procedures and new modeling capabilities. In particular, we introduce a predictor-corrector framework to correct errors in the evolution of the discretized reverse-time SDE. We also derive an equivalent neural ODE that samples from the same distribution as the SDE, but additionally enables exact likelihood computation, and improved sampling efficiency. In addition, we provide a new way to solve inverse problems with score-based models, as demonstrated with experiments on class-conditional generation, image inpainting, and colorization. Combined with multiple architectural improvements, we achieve record-breaking performance for unconditional image generation on CIFAR-10 with an Inception score of 9.89 and FID of 2.20, a competitive likelihood of 2.99 bits/dim, and demonstrate high fidelity generation of 1024 x 1024 images for the first time from a score-based generative model.

Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations

Generating graph-structured data requires learning the underlying distribution of graphs. Yet, this is a challenging problem, and the previous graph generative methods either fail to capture the permutation-invariance property of graphs or cannot sufficiently model the complex dependency between nodes and edges, which is crucial for generating real-world graphs such as molecules. To overcome such limitations, we propose a novel score-based generative model for graphs with a continuous-time framework. Specifically, we propose a new graph diffusion process that models the joint distribution of the nodes and edges through a system of stochastic differential equations (SDEs). Then, we derive novel score matching objectives tailored for the proposed diffusion process to estimate the gradient of the joint log-density with respect to each component, and introduce a new solver for the system of SDEs to efficiently sample from the reverse diffusion process. We validate our graph generation method on diverse datasets, on which it either achieves significantly superior or competitive performance to the baselines. Further analysis shows that our method is able to generate molecules that lie close to the training distribution yet do not violate the chemical valency rule, demonstrating the effectiveness of the system of SDEs in modeling the node-edge relationships. Our code is available at https://github.com/harryjo97/GDSS.

Symmetrical Flow Matching: Unified Image Generation, Segmentation, and Classification with Score-Based Generative Models

Flow Matching has emerged as a powerful framework for learning continuous transformations between distributions, enabling high-fidelity generative modeling. This work introduces Symmetrical Flow Matching (SymmFlow), a new formulation that unifies semantic segmentation, classification, and image generation within a single model. Using a symmetric learning objective, SymmFlow models forward and reverse transformations jointly, ensuring bi-directional consistency, while preserving sufficient entropy for generative diversity. A new training objective is introduced to explicitly retain semantic information across flows, featuring efficient sampling while preserving semantic structure, allowing for one-step segmentation and classification without iterative refinement. Unlike previous approaches that impose strict one-to-one mapping between masks and images, SymmFlow generalizes to flexible conditioning, supporting both pixel-level and image-level class labels. Experimental results on various benchmarks demonstrate that SymmFlow achieves state-of-the-art performance on semantic image synthesis, obtaining FID scores of 11.9 on CelebAMask-HQ and 7.0 on COCO-Stuff with only 25 inference steps. Additionally, it delivers competitive results on semantic segmentation and shows promising capabilities in classification tasks. The code will be publicly available.

Shedding More Light on Robust Classifiers under the lens of Energy-based Models

By reinterpreting a robust discriminative classifier as Energy-based Model (EBM), we offer a new take on the dynamics of adversarial training (AT). Our analysis of the energy landscape during AT reveals that untargeted attacks generate adversarial images much more in-distribution (lower energy) than the original data from the point of view of the model. Conversely, we observe the opposite for targeted attacks. On the ground of our thorough analysis, we present new theoretical and practical results that show how interpreting AT energy dynamics unlocks a better understanding: (1) AT dynamic is governed by three phases and robust overfitting occurs in the third phase with a drastic divergence between natural and adversarial energies (2) by rewriting the loss of TRadeoff-inspired Adversarial DEfense via Surrogate-loss minimization (TRADES) in terms of energies, we show that TRADES implicitly alleviates overfitting by means of aligning the natural energy with the adversarial one (3) we empirically show that all recent state-of-the-art robust classifiers are smoothing the energy landscape and we reconcile a variety of studies about understanding AT and weighting the loss function under the umbrella of EBMs. Motivated by rigorous evidence, we propose Weighted Energy Adversarial Training (WEAT), a novel sample weighting scheme that yields robust accuracy matching the state-of-the-art on multiple benchmarks such as CIFAR-10 and SVHN and going beyond in CIFAR-100 and Tiny-ImageNet. We further show that robust classifiers vary in the intensity and quality of their generative capabilities, and offer a simple method to push this capability, reaching a remarkable Inception Score (IS) and FID using a robust classifier without training for generative modeling. The code to reproduce our results is available at http://github.com/OmnAI-Lab/Robust-Classifiers-under-the-lens-of-EBM/ .

Closing the ODE-SDE gap in score-based diffusion models through the Fokker-Planck equation

Score-based diffusion models have emerged as one of the most promising frameworks for deep generative modelling, due to their state-of-the art performance in many generation tasks while relying on mathematical foundations such as stochastic differential equations (SDEs) and ordinary differential equations (ODEs). Empirically, it has been reported that ODE based samples are inferior to SDE based samples. In this paper we rigorously describe the range of dynamics and approximations that arise when training score-based diffusion models, including the true SDE dynamics, the neural approximations, the various approximate particle dynamics that result, as well as their associated Fokker--Planck equations and the neural network approximations of these Fokker--Planck equations. We systematically analyse the difference between the ODE and SDE dynamics of score-based diffusion models, and link it to an associated Fokker--Planck equation. We derive a theoretical upper bound on the Wasserstein 2-distance between the ODE- and SDE-induced distributions in terms of a Fokker--Planck residual. We also show numerically that conventional score-based diffusion models can exhibit significant differences between ODE- and SDE-induced distributions which we demonstrate using explicit comparisons. Moreover, we show numerically that reducing the Fokker--Planck residual by adding it as an additional regularisation term leads to closing the gap between ODE- and SDE-induced distributions. Our experiments suggest that this regularisation can improve the distribution generated by the ODE, however that this can come at the cost of degraded SDE sample quality.

Generative agent-based modeling with actions grounded in physical, social, or digital space using Concordia

Agent-based modeling has been around for decades, and applied widely across the social and natural sciences. The scope of this research method is now poised to grow dramatically as it absorbs the new affordances provided by Large Language Models (LLM)s. Generative Agent-Based Models (GABM) are not just classic Agent-Based Models (ABM)s where the agents talk to one another. Rather, GABMs are constructed using an LLM to apply common sense to situations, act "reasonably", recall common semantic knowledge, produce API calls to control digital technologies like apps, and communicate both within the simulation and to researchers viewing it from the outside. Here we present Concordia, a library to facilitate constructing and working with GABMs. Concordia makes it easy to construct language-mediated simulations of physically- or digitally-grounded environments. Concordia agents produce their behavior using a flexible component system which mediates between two fundamental operations: LLM calls and associative memory retrieval. A special agent called the Game Master (GM), which was inspired by tabletop role-playing games, is responsible for simulating the environment where the agents interact. Agents take actions by describing what they want to do in natural language. The GM then translates their actions into appropriate implementations. In a simulated physical world, the GM checks the physical plausibility of agent actions and describes their effects. In digital environments simulating technologies such as apps and services, the GM may handle API calls to integrate with external tools such as general AI assistants (e.g., Bard, ChatGPT), and digital apps (e.g., Calendar, Email, Search, etc.). Concordia was designed to support a wide array of applications both in scientific research and for evaluating performance of real digital services by simulating users and/or generating synthetic data.

MusicScore: A Dataset for Music Score Modeling and Generation

Music scores are written representations of music and contain rich information about musical components. The visual information on music scores includes notes, rests, staff lines, clefs, dynamics, and articulations. This visual information in music scores contains more semantic information than audio and symbolic representations of music. Previous music score datasets have limited sizes and are mainly designed for optical music recognition (OMR). There is a lack of research on creating a large-scale benchmark dataset for music modeling and generation. In this work, we propose MusicScore, a large-scale music score dataset collected and processed from the International Music Score Library Project (IMSLP). MusicScore consists of image-text pairs, where the image is a page of a music score and the text is the metadata of the music. The metadata of MusicScore is extracted from the general information section of the IMSLP pages. The metadata includes rich information about the composer, instrument, piece style, and genre of the music pieces. MusicScore is curated into small, medium, and large scales of 400, 14k, and 200k image-text pairs with varying diversity, respectively. We build a score generation system based on a UNet diffusion model to generate visually readable music scores conditioned on text descriptions to benchmark the MusicScore dataset for music score generation. MusicScore is released to the public at https://huggingface.co/datasets/ZheqiDAI/MusicScore.