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Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design. Inspired by the recent huge success of Stable…

Generating high-dimensional visual modalities is a computationally intensive task. A common solution is progressive generation, where the outputs are synthesized in a coarse-to-fine spectral autoregressive manner. While diffusion models…

Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse,…

Diffusion-based models demonstrate impressive generation capabilities. However, they also have a massive number of parameters, resulting in enormous model sizes, thus making them unsuitable for deployment on resource-constraint devices.…

Diffusion-based generative models represent a forefront direction in generative AI research today. Recent studies in physics have suggested that the renormalization group (RG) can be conceptualized as a diffusion process. This insight…

Deep Generative Models (DGMs), including Energy-Based Models (EBMs) and Score-based Generative Models (SGMs), have advanced high-fidelity data generation and complex continuous distribution approximation. However, their application in…

We propose a cascaded 3D diffusion model framework to synthesize high-fidelity 3D PET/CT volumes directly from demographic variables, addressing the growing need for realistic digital twins in oncologic imaging, virtual trials, and…

Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the generative processes are usually highly specific to the target…

This paper puts forward an integrated microstructure design methodology that replaces the common existing design approaches: 1) reconstruction of microstructures, 2) analyzing and quantifying material properties, and 3) inverse design of…

The kinetics and dynamics of drug-protein binding and dissociation are crucial to understanding drug absorption and metabolism. Despite advances in artificial intelligence (AI) tools for drug-protein interaction studies, existing training…

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…

Diffusion Probabilistic Models (DPMs) have emerged as the de facto approach for high-fidelity image synthesis, operating diffusion processes on continuous VAE latent, which significantly differ from the text generation methods employed by…

Graph generation is an important area in network science. Traditional approaches focus on replicating specific properties of real-world graphs, such as small diameters or power-law degree distributions. Recent advancements in deep learning,…

A fundamental challenge in protein design is the trade-off between generating structural diversity while preserving motif biological function. Current state-of-the-art methods, such as partial diffusion in RFdiffusion, often fail to resolve…

Coarse-grained (CG) molecular dynamics simulations enable efficient exploration of protein conformational ensembles. However, reconstructing atomic details from CG structures (backmapping) remains a challenging problem. Current approaches…

As latent diffusion models (LDMs) democratize image generation capabilities, there is a growing need to detect fake images. A good detector should focus on the generative models fingerprints while ignoring image properties such as semantic…

While diffusion-based generative models have made significant strides in visual content creation, conventional approaches face computational challenges, especially for high-resolution images, as they denoise the entire image from noisy…

Strong generative models can accurately learn channel distributions. This could save recurring costs for physical measurements of the channel. Moreover, the resulting differentiable channel model supports training neural encoders by…

Despite the ever-increasing interest in applying deep learning (DL) models to medical imaging, the typical scarcity and imbalance of medical datasets can severely impact the performance of DL models. The generation of synthetic data that…

Geological parameterization entails the representation of a geomodel using a small set of latent variables and a mapping from these variables to grid-block properties such as porosity and permeability. Parameterization is useful for data…