相关论文: Geometry-Complete Diffusion for 3D Molecule Genera…

Recent methods for molecular generation face a trade-off: they either enforce strict equivariance with costly architectures or relax it to gain scalability and flexibility. We propose a frame-based diffusion paradigm that achieves…

Acquiring reliable microstructure datasets is a pivotal step toward the systematic design of materials with the aid of integrated computational materials engineering (ICME) approaches. However, obtaining three-dimensional (3D)…

Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previous methods usually first predict the interatomic distances,…

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of…

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…

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…

Equivariant diffusion models have emerged as the prevailing approach for generating novel crystal materials due to their ability to leverage the physical symmetries of periodic material structures. However, current models do not effectively…

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…

This study aims to develop a novel Cycle-guided Denoising Diffusion Probability Model (CG-DDPM) for cross-modality MRI synthesis. The CG-DDPM deploys two DDPMs that condition each other to generate synthetic images from two different MRI…

The design of target-specific molecules such as small molecules, peptides, and antibodies is vital for biological research and drug discovery. Existing generative methods are restricted to single-domain molecules, failing to address…

Parametric 3D models have enabled a wide variety of computer vision and graphics tasks, such as modeling human faces, bodies and hands. In 3D face modeling, 3DMM is the most widely used parametric model, but can't generate fine geometric…

In this paper, we propose DDPM-Polycube, a generative polycube creation approach based on denoising diffusion probabilistic models (DDPM) for generating high-quality hexahedral (hex) meshes and constructing volumetric splines. Unlike…

Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no…

Advances in microscopy imaging enable researchers to visualize structures at the nanoscale level thereby unraveling intricate details of biological organization. However, challenges such as image noise, photobleaching of fluorophores, and…

Generating precise 3D molecular geometries is crucial for drug discovery and material science. While prior efforts leverage 1D representations like SELFIES to ensure molecular validity, they fail to fully exploit the rich chemical knowledge…

How can diffusion models process 3D geometries in a coarse-to-fine manner, akin to our multiscale view of the world? In this paper, we address the question by focusing on a fundamental biochemical problem of generating 3D molecular…

A generative model capable of sampling realistic molecules with desired properties could accelerate chemical discovery across a wide range of applications. Toward this goal, significant effort has focused on developing models that jointly…

In this paper, we present the Directly Denoising Diffusion Model (DDDM): a simple and generic approach for generating realistic images with few-step sampling, while multistep sampling is still preserved for better performance. DDDMs require…

We propose a new score-based approach to generate 3D molecules represented as atomic densities on regular grids. First, we train a denoising neural network that learns to map from a smooth distribution of noisy molecules to the distribution…

Generating diverse, all-atom conformational ensembles of dynamic proteins such as G-protein-coupled receptors (GPCRs) is critical for understanding their function, yet most generative models simplify atomic detail or ignore conformational…