相关论文: Text-guided Diffusion Model for 3D Molecule Genera…

Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and,…

Goal-directed molecular generation requires satisfying heterogeneous constraints such as protein--ligand compatibility and multi-objective drug-like properties, yet existing methods often optimize these constraints in isolation, failing to…

Obtaining 3D conformations of realistic polyatomic molecules at the quantum chemistry level remains challenging, and although recent machine learning advances offer promise, predicting large-molecule structures still requires substantial…

Diffusion models have become a new generative paradigm for text generation. Considering the discrete categorical nature of text, in this paper, we propose GlyphDiffusion, a novel diffusion approach for text generation via text-guided image…

Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design. Inspired by the recent huge success of Stable…

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…

Current text recognition systems, including those for handwritten scripts and scene text, have relied heavily on image synthesis and augmentation, since it is difficult to realize real-world complexity and diversity through collecting and…

Recently, the impressive generative capabilities of diffusion models have been demonstrated, producing images with remarkable fidelity. Particularly, existing methods for the 3D object generation tasks, which is one of the fastest-growing…

Generative models on discrete state-spaces have a wide range of potential applications, particularly in the domain of natural sciences. In continuous state-spaces, controllable and flexible generation of samples with desired properties has…

Current SMILES-based diffusion models for molecule generation typically support only unimodal constraint. They inject conditioning signals at the start of the training process and require retraining a new model from scratch whenever the…

Generating realistic 3D point clouds is a fundamental problem in computer vision with applications in remote sensing, robotics, and digital object modeling. Existing generative approaches primarily capture geometry, and when semantics are…

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…

Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant attention. In recent years, diffusion models have emerged as…

Can we train a 3D molecule generator using data from dense regions to generate samples in sparse regions? This challenge can be framed as an out-of-distribution (OOD) generation problem. While prior research on OOD generation predominantly…

Text-driven human motion generation in computer vision is both significant and challenging. However, current methods are limited to producing either deterministic or imprecise motion sequences, failing to effectively control the temporal…

In this paper, we present TEXTure, a novel method for text-guided generation, editing, and transfer of textures for 3D shapes. Leveraging a pretrained depth-to-image diffusion model, TEXTure applies an iterative scheme that paints a 3D…

Textual image generation spans diverse fields like advertising, education, product packaging, social media, information visualization, and branding. Despite recent strides in language-guided image synthesis using diffusion models, current…

The design of novel molecules with desired properties is a key challenge in drug discovery and materials science. Traditional methods rely on trial-and-error, while recent deep learning approaches have accelerated molecular generation.…

Language Models (LMs) have greatly influenced diverse domains. However, their inherent limitation in comprehending 3D molecular structures has considerably constrained their potential in the biomolecular domain. To bridge this gap, we focus…

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…