相关论文: 3D molecule generation by denoising voxel grids

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…

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…

We propose a simple and novel method for generating 3D human motion from complex natural language sentences, which describe different velocity, direction and composition of all kinds of actions. Different from existing methods that use…

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…

Deep Metric Learning (DML) is a group of techniques that aim to measure the similarity between objects through the neural network. Although the number of DML methods has rapidly increased in recent years, most previous studies cannot…

A diffusion probabilistic model (DPM), which constructs a forward diffusion process by gradually adding noise to data points and learns the reverse denoising process to generate new samples, has been shown to handle complex data…

Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead of molecular graphs. Although current graph…

We present a novel generative approach based on Denoising Diffusion Models (DDMs), which produces high-quality image samples along with their losslessly compressed bit-stream representations. This is obtained by replacing the standard…

While 2D diffusion models generate realistic, high-detail images, 3D shape generation methods like Score Distillation Sampling (SDS) built on these 2D diffusion models produce cartoon-like, over-smoothed shapes. To help explain this…

Diffusion models have achieved remarkable success in generating high-resolution, realistic images across diverse natural distributions. However, their performance heavily relies on high-quality training data, making it challenging to learn…

Molecule generation is a task made very difficult by the complex ways in which we represent molecules computationally. A common technique used in molecular generative modeling is to use SMILES strings with recurrent neural networks built…

Generating multi-view images based on text or single-image prompts is a critical capability for the creation of 3D content. Two fundamental questions on this topic are what data we use for training and how to ensure multi-view consistency.…

Discovery of atomistic systems with desirable properties is a major challenge in chemistry and material science. Here we introduce a novel, autoregressive, convolutional deep neural network architecture that generates molecular equilibrium…

State-of-the-art 3D-aware generative models rely on coordinate-based MLPs to parameterize 3D radiance fields. While demonstrating impressive results, querying an MLP for every sample along each ray leads to slow rendering. Therefore,…

Generative models of graphs based on discrete Denoising Diffusion Probabilistic Models (DDPMs) offer a principled approach to molecular generation by systematically removing structural noise through iterative atom and bond adjustments.…

Molecules are frequently represented as graphs, but the underlying 3D molecular geometry (the locations of the atoms) ultimately determines most molecular properties. However, most molecules are not static and at room temperature adopt a…

The application of language models (LMs) to molecular structure generation using line notations such as SMILES and SELFIES has been well-established in the field of cheminformatics. However, extending these models to generate 3D molecular…

Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative…

We study a fundamental problem in computational chemistry known as molecular conformation generation, trying to predict stable 3D structures from 2D molecular graphs. Existing machine learning approaches usually first predict distances…

Point clouds acquired from scanning devices are often perturbed by noise, which affects downstream tasks such as surface reconstruction and analysis. The distribution of a noisy point cloud can be viewed as the distribution of a set of…