相关论文: Geometry-Complete Diffusion for 3D Molecule Genera…

As quantum chemical properties have a dependence on their geometries, graph neural networks (GNNs) using 3D geometric information have achieved high prediction accuracy in many tasks. However, they often require 3D geometries obtained from…

Based on the Denoising Diffusion Probabilistic Model (DDPM), medical image segmentation can be described as a conditional image generation task, which allows to compute pixel-wise uncertainty maps of the segmentation and allows an implicit…

Drug development is a critical but notoriously resource- and time-consuming process. In this manuscript, we develop a novel generative artificial intelligence (genAI) method DiffSMol to facilitate drug development. DiffSmol generates 3D…

Recent advances in computational modelling of atomic systems, spanning molecules, proteins, and materials, represent them as geometric graphs with atoms embedded as nodes in 3D Euclidean space. In these graphs, the geometric attributes…

Recent advances in imaging and high-performance computing have made it possible to image the entire human brain at the cellular level. This is the basis to study the multi-scale architecture of the brain regarding its subdivision into brain…

Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery. For these…

Diffusion-based generative models represent the current state-of-the-art for image generation. However, standard diffusion models are based on Euclidean geometry and do not translate directly to manifold-valued data. In this work, we…

Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain…

Generating high-quality 3D objects from textual descriptions remains a challenging problem due to computational cost, the scarcity of 3D data, and complex 3D representations. We introduce Geometry Image Diffusion (GIMDiffusion), a novel…

Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited…

Generative modeling of 3D LiDAR data is an emerging task with promising applications for autonomous mobile robots, such as scalable simulation, scene manipulation, and sparse-to-dense completion of LiDAR point clouds. While existing…

Diffusion models are at the vanguard of generative AI research with renowned solutions such as ImageGen by Google Brain and DALL.E 3 by OpenAI. Nevertheless, the potential merits of diffusion models for communication engineering…

Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine learning-based generative models have emerged as promising…

Recent text-to-3D methods employing diffusion models have made significant advancements in 3D human generation. However, these approaches face challenges due to the limitations of text-to-image diffusion models, which lack an understanding…

Understanding and predicting the diverse conformational states of molecules is crucial for advancing fields such as chemistry, material science, and drug development. Despite significant progress in generative models, accurately generating…

Denoising diffusion models have emerged as a dominant paradigm in image generation. Discretizing image data into tokens is a critical step for effectively integrating images with Transformer and other architectures. Although the Denoising…

Designing new protein structures is fundamental to computational biology, enabling advances in therapeutic molecule discovery and enzyme engineering. Existing diffusion-based generative models typically operate in Cartesian coordinate…

Motivation: Despite its great success in various physical modeling, differential geometry (DG) has rarely been devised as a versatile tool for analyzing large, diverse and complex molecular and biomolecular datasets due to the limited…

Diffusion models, as a novel generative paradigm, have achieved remarkable success in various image generation tasks such as image inpainting, image-to-text translation, and video generation. Graph generation is a crucial computational task…

Molecular sciences address a wide range of problems involving molecules of different types and sizes and their complexes. Recently, geometric deep learning, especially Graph Neural Networks, has shown promising performance in molecular…