相关论文: Diffusion-based Molecule Generation with Informati…

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…

Imitation learning with diffusion models has advanced robotic control by capturing the multi-modal action distributions. However, existing methods typically treat observations only as high-level conditions to the denoising network, rather…

Cross-Modal learning tasks have picked up pace in recent times. With plethora of applications in diverse areas, generation of novel content using multiple modalities of data has remained a challenging problem. To address the same, various…

We present a diffusion-based, generative model for conformer generation. Our model is focused on the reproduction of bonded structure and is constructed from the associated terms traditionally found in classical force fields to ensure a…

Semantic communications mark a paradigm shift from bit-accurate transmission toward meaning-centric communication, essential as wireless systems approach theoretical capacity limits. The emergence of generative AI has catalyzed generative…

In this paper, we introduce a novel 3D-aware image generation method that leverages 2D diffusion models. We formulate the 3D-aware image generation task as multiview 2D image set generation, and further to a sequential…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Many inverse problems are ill-posed and need to be complemented by prior information that restricts the class of admissible models. Bayesian approaches encode this information as prior distributions that impose generic properties on the…

Designing new molecules is essential for drug discovery and material science. Recently, deep generative models that aim to model molecule distribution have made promising progress in narrowing down the chemical research space and generating…

In this paper we describe a novel framework for diffusion-based generative modeling on constrained spaces. In particular, we introduce manual bridges, a framework that expands the kinds of constraints that can be practically used to form…

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…

Generative AI models have revolutionized various fields by enabling the creation of realistic and diverse data samples. Among these models, diffusion models have emerged as a powerful approach for generating high-quality images, text, and…

Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

The interaction of a protein with its environment can be understood and controlled via its 3D structure. Experimental methods for protein structure determination, such as X-ray crystallography or cryogenic electron microscopy, shed light on…

Generative AI has the potential to revolutionize drug discovery. Yet, despite recent advances in deep learning, existing models cannot generate molecules that satisfy all desired physicochemical properties. Herein, we describe IDOLpro, a…

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

AI image generators based on diffusion models have recently garnered attention for their capability to create images from simple text prompts. However, for practical use in civil engineering they need to be able to create specific…

Diffusion models achieve state-of-the-art performance in generating realistic objects and have been successfully applied to images, text, and videos. Recent work has shown that diffusion can also be defined on graphs, including graph…

Molecular conformer generation is a fundamental task in computational chemistry. Several machine learning approaches have been developed, but none have outperformed state-of-the-art cheminformatics methods. We propose torsional diffusion, a…