相关论文: D3MES: Diffusion Transformer with multihead equiva…

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer…

AI-based molecule generation provides a promising approach to a large area of biomedical sciences and engineering, such as antibody design, hydrolase engineering, or vaccine development. Because the molecules are governed by physical laws,…

The de novo generation of molecules with targeted properties is crucial in biology, chemistry, and drug discovery. Current generative models are limited to using single property values as conditions, struggling with complex customizations…

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can…

We consider the conditional generation of 3D drug-like molecules with \textit{explicit control} over molecular properties such as drug-like properties (e.g., Quantitative Estimate of Druglikeness or Synthetic Accessibility score) and…

Diffusion models have gained tremendous success in text-to-image generation, yet still lag behind with visual understanding tasks, an area dominated by autoregressive vision-language models. We propose a large-scale and fully end-to-end…

Inspired by Geoffrey Hinton emphasis on generative modeling, To recognize shapes, first learn to generate them, we explore the use of 3D diffusion models for object classification. Leveraging the density estimates from these models, our…

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 explores leveraging the Clifford algebra's expressive power for $\E(n)$-equivariant diffusion models. We utilize the geometric products between Clifford multivectors and the rich geometric information encoded in Clifford…

Recent advancements in the ability to construct three-dimensional (3D) tissues and organoids from stem cells and biomaterials have not only opened abundant new research avenues in disease modeling and regenerative medicine but also have…

Diffusion-based image generators can now produce high-quality and diverse samples, but their success has yet to fully translate to 3D generation: existing diffusion methods can either generate low-resolution but 3D consistent outputs, or…

Generative models of 3D molecular structure play a rapidly growing role in the design and simulation of molecules. Diffusion models currently dominate the space of 3D molecule generation, while autoregressive models have trailed behind. In…

Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…

Recent Diffusion Transformers (e.g., DiT) have demonstrated their powerful effectiveness in generating high-quality 2D images. However, it is still being determined whether the Transformer architecture performs equally well in 3D shape…

Protein design with desirable properties has been a significant challenge for many decades. Generative artificial intelligence is a promising approach and has achieved great success in various protein generation tasks. Notably, diffusion…

The Gaussian diffusion model, initially designed for image generation, has recently been adapted for 3D point cloud generation. However, these adaptations have not fully considered the intrinsic geometric characteristics of 3D shapes,…

In this paper, we introduce a novel 3D-aware image generation method that leverages 2D diffusion models. We formulate the 3D-aware image generation task as multiview 2D image set generation, and further to a sequential…

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language…

Head generation with diverse identities is an important task in computer vision and computer graphics, widely used in multimedia applications. However, current full head generation methods require a large number of 3D scans or multi-view…

The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially Diffusion Models (DMs), have demonstrated effectiveness in…