相关论文: FlashMol: High-Quality Molecule Generation in as F…

Recent advances in masked diffusion language models (MDLMs) narrow the quality gap to autoregressive LMs, but their sampling remains expensive because generation requires many full-sequence denoising passes with a large Transformer and,…

Generating high-quality 3D content from text, single images, or sparse view images remains a challenging task with broad applications. Existing methods typically employ multi-view diffusion models to synthesize multi-view images, followed…

Diffusion models have emerged as a powerful tool for point cloud generation. A key component that drives the impressive performance for generating high-quality samples from noise is iteratively denoise for thousands of steps. While…

The generation of accurate 3D molecular conformations is a pivotal challenge in computational chemistry and drug discovery. Recently, diffusion and flow matching models have achieved remarkable success. However, there is a critical…

Generating molecular graphs is crucial in drug design and discovery but remains challenging due to the complex interdependencies between nodes and edges. While diffusion models have demonstrated their potentiality in molecular graph design,…

Deep learning has proven to yield fast and accurate predictions of quantum-chemical properties to accelerate the discovery of novel molecules and materials. As an exhaustive exploration of the vast chemical space is still infeasible, we…

Denoising diffusion probabilistic models (DDPMs) are a class of powerful generative models. The past few years have witnessed the great success of DDPMs in generating high-fidelity samples. A significant limitation of the DDPMs is the slow…

The landscape of high-performance image generation models is currently shifting from the inefficient multi-step ones to the efficient few-step counterparts (e.g, Z-Image-Turbo and FLUX.2-klein). However, these models present significant…

Diffusion models achieve great success in generating diverse and high-fidelity images, yet their widespread application, especially in real-time scenarios, is hampered by their inherently slow generation speed. The slow generation stems…

Designing molecular structures with desired chemical properties is an essential task in drug discovery and material design. However, finding molecules with the optimized desired properties is still a challenging task due to combinatorial…

Despite recent advancement in 3D molecule conformation generation driven by diffusion models, its high computational cost in iterative diffusion/denoising process limits its application. In this paper, an equivariant consistency model…

Reconstructing high-quality point clouds from images remains challenging in computer vision. Existing generative-model-based approaches, particularly diffusion-model approaches that directly learn the posterior, may suffer from…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

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…

The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…

Probabilistic denoising diffusion models (DDMs) have set a new standard for 2D image generation. Extending DDMs for 3D content creation is an active field of research. Here, we propose TetraDiffusion, a diffusion model that operates on a…

Diffusion Probability Models (DPMs) have made impressive advancements in various machine learning domains. However, achieving high-quality synthetic samples typically involves performing a large number of sampling steps, which impedes the…

The design of target-specific molecules such as small molecules, peptides, and antibodies is vital for biological research and drug discovery. Existing generative methods are restricted to single-domain molecules, failing to address…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Recent advances in molecular generative models have demonstrated great promise for accelerating scientific discovery, particularly in drug design. However, these models often struggle to generate high-quality molecules, especially in…