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Diffusion models (DMs) have revolutionized generative learning. They utilize a diffusion process to encode data into a simple Gaussian distribution. However, encoding a complex, potentially multimodal data distribution into a single…

Diffusion models, as a novel generative paradigm, have achieved remarkable success in various image generation tasks such as image inpainting, image-to-text translation, and video generation. Graph generation is a crucial computational task…

Despite Flow Matching and diffusion models having emerged as powerful generative paradigms for continuous variables such as images and videos, their application to high-dimensional discrete data, such as language, is still limited. In this…

Denoising diffusion probabilistic models (DDPMs) (Ho et al. 2020) have shown impressive results on image and waveform generation in continuous state spaces. Here, we introduce Discrete Denoising Diffusion Probabilistic Models (D3PMs),…

Diffusion models have emerged as a promising approach for text generation, with recent works falling into two main categories: discrete and continuous diffusion models. Discrete diffusion models apply token corruption independently using…

In this paper, we introduce a discrete time-finite state model for pedestrian flow on a graph in the spirit of the Hughes dynamic continuum model. The pedestrians, represented by a density function, move on the graph choosing a route to…

Controllable molecular graph generation is essential for material and drug discovery, where generated molecules must satisfy diverse property constraints. While recent advances in graph diffusion models have improved generation quality,…

Discovering constants of motion is meaningful in helping understand the dynamical systems, but inevitably needs proficient mathematical skills and keen analytical capabilities. With the prevalence of deep learning, methods employing neural…

Diffusion-based generative models are extremely effective in generating high-quality images, with generated samples often surpassing the quality of those produced by other models under several metrics. One distinguishing feature of these…

Stable diffusion models have ushered in a new era of advancements in image generation, currently reigning as the state-of-the-art approach, exhibiting unparalleled performance. The process of diffusion, accompanied by denoising through…

Diffusion models for continuous data gained widespread adoption owing to their high quality generation and control mechanisms. However, controllable diffusion on discrete data faces challenges given that continuous guidance methods do not…

The design space of discrete-space diffusion or flow generative models are significantly less well-understood than their continuous-space counterparts, with many works focusing only on a simple masked construction. In this work, we aim to…

This work introduces MiDi, a novel diffusion model for jointly generating molecular graphs and their corresponding 3D arrangement of atoms. Unlike existing methods that rely on predefined rules to determine molecular bonds based on the 3D…

Diffusion models have made significant contributions to computer vision, sparking a growing interest in the community recently regarding the application of them to graph generation. Existing discrete graph diffusion models exhibit…

Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited…

Transformer-based models have dramatically increased their size and parameter count to tackle increasingly complex tasks. At the same time, there is a growing demand for high performance, low-latency inference on devices with limited…

Discrete diffusion models form a powerful class of generative models across diverse domains, including text and graphs. However, existing approaches face fundamental limitations. Masked diffusion models suffer from irreversible errors due…

Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here…

Real-world graphs, such as social networks, financial transactions, and recommendation systems, often demonstrate dynamic behavior. This phenomenon, known as graph stream, involves the dynamic changes of nodes and the emergence and…

Generating molecular graphs is crucial in drug design and discovery but remains challenging due to the complex interdependencies between nodes and edges. While diffusion models have demonstrated their potentiality in molecular graph design,…