相关论文: MiDi: Mixed Graph and 3D Denoising Diffusion for M…

Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently…

Deep learning models have made significant advances in histological prediction tasks in recent years. However, for adaptation in clinical practice, their lack of robustness to varying conditions such as staining, scanner, hospital, and…

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,…

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…

Cryo-EM reconstruction algorithms seek to determine a molecule's 3D density map from a series of noisy, unlabeled 2D projection images captured with an electron microscope. Although reconstruction algorithms typically model the 3D volume as…

Hit-like molecular generation with therapeutic potential is essential for target-specific drug discovery. However, the field lacks heterogeneous data and unified frameworks for integrating diverse molecular representations. To bridge this…

Diffusion distillation methods aim to compress the diffusion models into efficient one-step generators while trying to preserve quality. Among them, Distribution Matching Distillation (DMD) offers a suitable framework for training…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Diffusion models currently achieve state of the art performance for 3D molecule generation. In this work, we explore the use…

Structure-based drug design (SBDD) aims to generate 3D ligand molecules that bind to specific protein targets. Existing 3D deep generative models including diffusion models have shown great promise for SBDD. However, it is complex to…

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…

Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery. Existing generative models have several drawbacks including lack of modeling important molecular…

Generating novel molecules with optimal properties is a crucial step in many industries such as drug discovery. Recently, deep generative models have shown a promising way of performing de-novo molecular design. Although graph generative…

The Graph Edit Distance (GED) problem, which aims to compute the minimum number of edit operations required to transform one graph into another, is a fundamental challenge in graph analysis with wide-ranging applications. However, due to…

Predicting the ground-state 3D molecular conformations from 2D molecular graphs is critical in computational chemistry due to its profound impact on molecular properties. Deep learning (DL) approaches have recently emerged as promising…

Structure-based drug design involves finding ligand molecules that exhibit structural and chemical complementarity to protein pockets. Deep generative methods have shown promise in proposing novel molecules from scratch (de-novo design),…

In this paper, we present the Directly Denoising Diffusion Model (DDDM): a simple and generic approach for generating realistic images with few-step sampling, while multistep sampling is still preserved for better performance. DDDMs require…

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…

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…

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we…

Diffusion models, as a type of generative model, have achieved impressive results in generating images and videos conditioned on textual conditions. However, the generation process of diffusion models involves denoising dozens of steps to…