相关论文: Geometric Latent Diffusion Models for 3D Molecule …

Deep generative models have been applied with increasing success to the generation of two dimensional molecules as SMILES strings and molecular graphs. In this work we describe for the first time a deep generative model that can generate 3D…

In this work, we introduce the Geometry-Aware Large Reconstruction Model (GeoLRM), an approach which can predict high-quality assets with 512k Gaussians and 21 input images in only 11 GB GPU memory. Previous works neglect the inherent…

Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant attention. In recent years, diffusion models have emerged as…

Diffusion models have emerged as a powerful class of generative models for molecular design, capable of capturing complex structural distributions and achieving high fidelity in 3D molecule generation. However, their widespread use remains…

Downscaling techniques are one of the most prominent applications of Deep Learning (DL) in Earth System Modeling. A robust DL downscaling model can generate high-resolution fields from coarse-scale numerical model simulations, saving the…

Generation of molecules with desired chemical and biological properties such as high drug-likeness, high binding affinity to target proteins, is critical for drug discovery. In this paper, we propose a probabilistic generative model to…

The video generation field has witnessed rapid improvements with the introduction of recent diffusion models. While these models have successfully enhanced appearance quality, they still face challenges in generating coherent and natural…

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…

Despite the availability of large-scale 3D datasets and advancements in 3D generative models, the complexity and uneven quality of 3D geometry and texture data continue to hinder the performance of 3D generation techniques. In most existing…

We introduce R2LDM, an innovative approach for generating dense and accurate 4D radar point clouds, guided by corresponding LiDAR point clouds. Instead of utilizing range images or bird's eye view (BEV) images, we represent both LiDAR and…

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…

Latent diffusion models offer an attractive alternative to discrete diffusion for non-autoregressive text generation by operating on continuous text representations and denoising entire sequences in parallel. The major challenge in latent…

Ligand-based drug design aims to identify novel drug candidates of similar shapes with known active molecules. In this paper, we formulated an in silico shape-conditioned molecule generation problem to generate 3D molecule structures…

We introduce a new framework for molecular graph generation with 3D molecular generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps molecular graphs to Euclidean point clouds via synthetic conformer coordinates and…

Generative models have achieved success in producing semantically plausible 2D images, but it remains challenging in 3D generation due to the absence of spatial geometry constraints. Typically, existing methods utilize geometric features as…

Latent diffusion models (LDMs) dominate high-quality image generation, yet integrating representation learning with generative modeling remains a challenge. We introduce a novel generative image modeling framework that seamlessly bridges…

Recently, diffusion models have demonstrated impressive capabilities in text-guided and image-conditioned image generation. However, existing diffusion models cannot simultaneously generate an image and a panoptic segmentation of objects…

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…

Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…

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…