相关论文: Scalable Autoregressive 3D Molecule Generation

Structure-based drug design has seen significant advancements with the integration of artificial intelligence (AI), particularly in the generation of hit and lead compounds. However, most AI-driven approaches neglect the importance of…

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 introduce Autoregressive Diffusion Models (ARDMs), a model class encompassing and generalizing order-agnostic autoregressive models (Uria et al., 2014) and absorbing discrete diffusion (Austin et al., 2021), which we show are special…

Although the recent rapid evolution of 3D generative neural networks greatly improves 3D shape generation, it is still not convenient for ordinary users to create 3D shapes and control the local geometry of generated shapes. To address…

We present significant extensions to diffusion-based sequence generation models, blurring the line with autoregressive language models. We introduce hyperschedules, which assign distinct noise schedules to individual token positions,…

Autoregressive point cloud generation has long lagged behind diffusion-based approaches in quality. The performance gap stems from the fact that autoregressive models impose an artificial ordering on inherently unordered point sets, forcing…

Autoregressive point cloud generation has long lagged behind diffusion-based approaches in quality. The performance gap stems from the fact that autoregressive models impose an artificial ordering on inherently unordered point sets, forcing…

Fast and accurate generation of molecular conformers is desired for downstream computational chemistry and drug discovery tasks. Currently, training and sampling state-of-the-art diffusion or flow-based models for conformer generation…

Unconditional molecular generation is a stepping stone for conditional molecular generation, which is important in \emph{de novo} drug design. Recent unconditional 3D molecular generation methods report saturated benchmarks, suggesting it…

We propose a method for constructing generative models of 3D objects from a single 3D mesh and improving them through unsupervised low-shot learning from 2D images. Our method produces a 3D morphable model that represents shape and albedo…

Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represented by a 3D conformation with 3-dimensional coordinates of…

Autoregressive and diffusion models represent two complementary generative paradigms. Autoregressive models excel at sequential planning and constraint composition, yet struggle with tasks that require explicit spatial or physical…

We introduce Causal Diffusion as the autoregressive (AR) counterpart of Diffusion models. It is a next-token(s) forecasting framework that is friendly to both discrete and continuous modalities and compatible with existing next-token…

Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then…

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…

Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably…

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,…

Diffusion models have shown great promise for image generation, beating GANs in terms of generation diversity, with comparable image quality. However, their application to 3D shapes has been limited to point or voxel representations that…

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,…

Diffusion-based 3D generation has made remarkable progress in recent years. However, existing 3D generative models often produce overly dense and unstructured meshes, which stand in stark contrast to the compact, structured, and…