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

We propose a novel molecular fingerprint-based variational autoencoder applied for molecular generation on real-world drug molecules. We define more suitable and pharma-relevant baseline metrics and tests, focusing on the generation of…

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…

We propose \textbf{DMV3D}, a novel 3D generation approach that uses a transformer-based 3D large reconstruction model to denoise multi-view diffusion. Our reconstruction model incorporates a triplane NeRF representation and can denoise…

We propose a novel approach to image generation by decomposing an image into a structured sequence, where each element in the sequence shares the same spatial resolution but differs in the number of unique tokens used, capturing different…

Molecule generation is central to a variety of applications. Current attention has been paid to approaching the generation task as subgraph prediction and assembling. Nevertheless, these methods usually rely on hand-crafted or external…

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)…

It is widely accepted that medical imaging systems should be objectively assessed via task-based image quality (IQ) measures that ideally account for all sources of randomness in the measured image data, including the variation in the…

Score-based models generate samples by mapping noise to data (and vice versa) via a high-dimensional diffusion process. We question whether it is necessary to run this entire process at high dimensionality and incur all the inconveniences…

Denoising diffusions are state-of-the-art generative models exhibiting remarkable empirical performance. They work by diffusing the data distribution into a Gaussian distribution and then learning to reverse this noising process to obtain…

Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality…

In this work, we propose a novel technique to generate shapes from point cloud data. A point cloud can be viewed as samples from a distribution of 3D points whose density is concentrated near the surface of the shape. Point cloud generation…

Diffusion-based Deep Generative Models (DDGMs) offer state-of-the-art performance in generative modeling. Their main strength comes from their unique setup in which a model (the backward diffusion process) is trained to reverse the forward…

Removing the shape noise from the observed weak lensing field, i.e., denoising, enhances the potential of WL by accessing information at small scales where the shape noise dominates without denoising. We utilise two machine learning (ML)…

Masked graph modeling excels in the self-supervised representation learning of molecular graphs. Scrutinizing previous studies, we can reveal a common scheme consisting of three key components: (1) graph tokenizer, which breaks a molecular…

We propose a unified framework aimed at enhancing the diffusion priors for 3D generation tasks. Despite the critical importance of these tasks, existing methodologies often struggle to generate high-caliber results. We begin by examining…

Knowing a biomolecule's structure is inherently linked to and a prerequisite for any detailed understanding of its function. Significant effort has gone into developing technologies for structural characterization. These technologies do not…

Deep generative models have been shown powerful in generating novel molecules with desired chemical properties via their representations such as strings, trees or graphs. However, these models are limited in recommending synthetic routes…

Recent progress in deep generative models has led to tremendous breakthroughs in image generation. However, while existing models can synthesize photorealistic images, they lack an understanding of our underlying 3D world. We present a new…

Noise synthesis is a challenging low-level vision task aiming to generate realistic noise given a clean image along with the camera settings. To this end, we propose an effective generative model which utilizes clean features as guidance…

Coordinate denoising has emerged as a promising method for 3D molecular pretraining due to its theoretical connection to learning molecular force field. However, existing denoising methods rely on oversimplied molecular dynamics that assume…