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

Point-clouds are a popular choice for vision and graphics tasks due to their accurate shape description and direct acquisition from range-scanners. This demands the ability to synthesize and reconstruct high-quality point-clouds. Current…

Generative diffusion processes are an emerging and effective tool for image and speech generation. In the existing methods, the underline noise distribution of the diffusion process is Gaussian noise. However, fitting distributions with…

Point cloud denoising aims to restore clean point clouds from raw observations corrupted by noise and outliers while preserving the fine-grained details. We present a novel deep learning-based denoising model, that incorporates normalizing…

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…

Diffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, these models can generate 3D molecular structures with…

In recent years, AI-assisted drug design methods have been proposed to generate molecules given the pockets' structures of target proteins. Most of them are atom-level-based methods, which consider atoms as basic components and generate…

The prevalence of accessible depth sensing and 3D laser scanning techniques has enabled the convenient acquisition of 3D dynamic point clouds, which provide efficient representation of arbitrarily-shaped objects in motion. Nevertheless,…

The exploration of novel chemical spaces is one of the most important tasks of cheminformatics when supporting the drug discovery process. Properly designed and trained deep neural networks can provide a viable alternative to brute-force de…

Deep generative models are rapidly advancing structure-based drug design, offering substantial promise for generating small molecule ligands that bind to specific protein targets. However, most current approaches assume a rigid protein…

The generation of accurate 3D molecular conformations is a pivotal challenge in computational chemistry and drug discovery. Recently, diffusion and flow matching models have achieved remarkable success. However, there is a critical…

This paper addresses the problem of generating dense point clouds from given sparse point clouds to model the underlying geometric structures of objects/scenes. To tackle this challenging issue, we propose a novel end-to-end learning-based…

Denoising diffusion models are a class of generative models which have recently achieved state-of-the-art results across many domains. Gradual noise is added to the data using a diffusion process, which transforms the data distribution into…

Denoising diffusion models represent a recent emerging topic in computer vision, demonstrating remarkable results in the area of generative modeling. A diffusion model is a deep generative model that is based on two stages, a forward…

Learning to generate graphs is challenging as a graph is a set of pairwise connected, unordered nodes encoding complex combinatorial structures. Recently, several works have proposed graph generative models based on normalizing flows or…

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,…

We propose a hierarchical normalizing flow model for generating molecular graphs. The model produces new molecular structures from a single-node graph by recursively splitting every node into two. All operations are invertible and can be…

Learning-based image denoising methods have been bounded to situations where well-aligned noisy and clean images are given, or samples are synthesized from predetermined noise models, e.g., Gaussian. While recent generative noise modeling…

A wide variety of deep generative models has been developed in the past decade. Yet, these models often struggle with simultaneously addressing three key requirements including: high sample quality, mode coverage, and fast sampling. We call…

Machine learning models for 3D molecular property prediction typically rely on atom-based representations, which may overlook subtle physical information. Electron density maps -- the direct output of X-ray crystallography and cryo-electron…

Graph generation techniques are increasingly being adopted for drug discovery. Previous graph generation approaches have utilized relatively small molecular building blocks such as atoms or simple cycles, limiting their effectiveness to…