Related papers: D3MES: Diffusion Transformer with multihead equiva…

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…

Shape-based virtual screening is widely employed in ligand-based drug design to search chemical libraries for molecules with similar 3D shapes yet novel 2D chemical structures compared to known ligands. 3D deep generative models have the…

Talking head generation is a significant research topic that still faces numerous challenges. Previous works often adopt generative adversarial networks or regression models, which are plagued by generation quality and average facial shape…

Unlike vision and language data which usually has a unique format, molecules can naturally be characterized using different chemical formulations. One can view a molecule as a 2D graph or define it as a collection of atoms located in a 3D…

Diffusion-based generative modeling has been achieving state-of-the-art results on various generation tasks. Most diffusion models, however, are limited to a single-generation modeling. Can we generalize diffusion models with the ability of…

In the past decade, Artificial Intelligence driven drug design and discovery has been a hot research topic, where an important branch is molecule generation by generative models, from GAN-based models and VAE-based models to the latest…

Generating chemically valid 3D molecular conformations is critical for computational drug discovery. Classical diffusion-based models like GeoLDM perform well but require hundreds of steps, making large-scale in silico screening…

The generation of medical images presents significant challenges due to their high-resolution and three-dimensional nature. Existing methods often yield suboptimal performance in generating high-quality 3D medical images, and there is…

Recent advances in diffusion transformers (DiTs) have set new standards in image generation, yet remain impractical for on-device deployment due to their high computational and memory costs. In this work, we present an efficient DiT…

Diffusion models have emerged as the best approach for generative modeling of 2D images. Part of their success is due to the possibility of training them on millions if not billions of images with a stable learning objective. However,…

Generating molecules that bind to specific protein targets via diffusion models has shown good promise for structure-based drug design and molecule optimization. Especially, the diffusion models with binding interaction guidance enables…

Diffusion models have emerged as a powerful new family of deep generative models with record-breaking performance in many applications, including image synthesis, video generation, and molecule design. In this survey, we provide an overview…

Diffusion models have emerged as the state-of-the-art for image generation, among other tasks. Here, we present an efficient diffusion-based model for 3D-aware generation of neural fields. Our approach pre-processes training data, such as…

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

The field of neural rendering has witnessed significant progress with advancements in generative models and differentiable rendering techniques. Though 2D diffusion has achieved success, a unified 3D diffusion pipeline remains unsettled.…

Most existing multimodality methods use separate backbones for autoregression-based discrete text generation and diffusion-based continuous visual generation, or the same backbone by discretizing the visual data to use autoregression for…

Diffusion Transformers (DiTs) with billions of model parameters form the backbone of popular image and video generation models like DALL.E, Stable-Diffusion and SORA. Though these models are necessary in many low-latency applications like…

Developing bioactive molecules remains a central, time- and cost-heavy challenge in drug discovery, particularly for novel targets lacking structural or functional data. Pharmacophore modeling presents an alternative for capturing the key…

This paper introduces a pioneering 3D volumetric encoder designed for text-to-3D generation. To scale up the training data for the diffusion model, a lightweight network is developed to efficiently acquire feature volumes from multi-view…

The ability to rapidly develop materials with desired properties has a transformative impact on a broad range of emerging technologies. In this work, we introduce a new framework based on the diffusion model, a recent generative machine…