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The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable performance for prediction of TS…

Diffusion models are at the vanguard of generative AI research with renowned solutions such as ImageGen by Google Brain and DALL.E 3 by OpenAI. Nevertheless, the potential merits of diffusion models for communication engineering…

Diffusion models have emerged as a powerful class of generative models, achieving state-of-the-art results in continuous data domains such as image and video generation. Their core mechanism involves a forward diffusion process that…

We propose L3DG, the first approach for generative 3D modeling of 3D Gaussians through a latent 3D Gaussian diffusion formulation. This enables effective generative 3D modeling, scaling to generation of entire room-scale scenes which can be…

Diffusion models have enabled remarkably high-quality medical image generation, yet it is challenging to enforce anatomical constraints in generated images. To this end, we propose a diffusion model-based method that supports…

Diffusion models are important in tissue engineering as they enable an understanding of molecular delivery to cells in tissue constructs. As three-dimensional (3D) tissue constructs become larger, more intricate, and more clinically…

Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel…

Molecular docking, a key technique in structure-based drug design, plays pivotal roles in protein-ligand interaction modeling, hit identification and optimization, in which accurate prediction of protein-ligand binding mode is essential.…

Scaffold hopping is a drug discovery strategy to generate new chemical entities by modifying the core structure, the \emph{scaffold}, of a known active compound. This approach preserves the essential molecular features of the original…

Diffusion models, a powerful and universal generative AI technology, have achieved tremendous success in computer vision, audio, reinforcement learning, and computational biology. In these applications, diffusion models provide flexible…

Structure-based drug design aims at generating high affinity ligands with prior knowledge of 3D target structures. Existing methods either use conditional generative model to learn the distribution of 3D ligands given target binding sites,…

Generating realistic 3D point clouds is a fundamental problem in computer vision with applications in remote sensing, robotics, and digital object modeling. Existing generative approaches primarily capture geometry, and when semantics are…

Recent advances in generative modeling, namely Diffusion models, have revolutionized generative modeling, enabling high-quality image generation tailored to user needs. This paper proposes a framework for the generative design of structural…

Diffusion probabilistic models have demonstrated significant potential in generating high-quality, realistic medical images, providing a promising solution to the persistent challenge of data scarcity in the medical field. Nevertheless,…

Structure-based drug design is drawing growing attentions in computer-aided drug discovery. Compared with the virtual screening approach where a pre-defined library of compounds are computationally screened, de novo drug design based on the…

Generative diffusion models have achieved remarkable success in producing high-quality images. However, these models typically operate in continuous intensity spaces, diffusing independently across pixels and color channels. As a result,…

Finding drug-like compounds with high bioactivity is essential for drug discovery, but the task is complicated by the high cost of chemical synthesis and validation. With their outstanding performance in de novo drug design, deep generative…

Denoising diffusion models have recently achieved state-of-the-art performance in many image-generation tasks. They do, however, require a large amount of computational resources. This limits their application to medical tasks, where we…

3D Gaussian Splatting (3DGS) has shown convincing performance in rendering speed and fidelity, yet the generation of Gaussian Splatting remains a challenge due to its discreteness and unstructured nature. In this work, we propose DiffGS, a…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Flow matching is a recently proposed generative modeling framework that has achieved impressive performance on a variety of…