相关论文: SemlaFlow -- Efficient 3D Molecular Generation wit…

Generative models for molecules based on sequential line notation (e.g. SMILES) or graph representation have attracted an increasing interest in the field of structure-based drug design, but they struggle to capture important 3D spatial…

The biological functions of proteins often depend on dynamic structural ensembles. In this work, we develop a flow-based generative modeling approach for learning and sampling the conformational landscapes of proteins. We repurpose highly…

Large-scale 3D generative models require substantial computational resources yet often fall short in capturing fine details and complex geometries at high resolutions. We attribute this limitation to the inefficiency of current…

Biological processes, functions, and properties are intricately linked to the ensemble of protein conformations, rather than being solely determined by a single stable conformation. In this study, we have developed P2DFlow, a generative…

Recent advancements in object-centric text-to-3D generation have shown impressive results. However, generating complex 3D scenes remains an open challenge due to the intricate relations between objects. Moreover, existing methods are…

Protein sequence generation for engineering requires samples that are biophysically plausible and, when targeting a family/domain, remain recognizable members while exploring within-family diversity. Current discrete generative models…

We introduce a new graph diffusion model for small molecule generation, DMol, which outperforms the state-of-the-art DiGress model in terms of validity by roughly 1.5% across all benchmarking datasets while reducing the number of diffusion…

Text-to-3D (T23D) generation has transformed digital content creation, yet remains bottlenecked by blind trial-and-error prompting processes that yield unpredictable results. While visual prompt engineering has advanced in text-to-image…

Deep generative models and neural operators have demonstrated significant potential for 3D aerodynamic inference. However, they often face inherent challenges in maintaining physical consistency and preserving high-frequency features,…

Diffusion-based language models (dLLMs) have emerged as a promising alternative to traditional autoregressive LLMs by enabling parallel token generation and significantly reducing inference latency. However, existing sampling strategies for…

The field of neural rendering has witnessed significant progress with advancements in generative models and differentiable rendering techniques. Though 2D diffusion has achieved success, a unified 3D diffusion pipeline remains unsettled.…

Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no…

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language…

We study a fundamental problem in structure-based drug design -- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep generative models in drug design, the existing methods are…

We introduce Efficient Motion Diffusion Model (EMDM) for fast and high-quality human motion generation. Current state-of-the-art generative diffusion models have produced impressive results but struggle to achieve fast generation without…

New technologies such as Rectified Flow and Flow Matching have significantly improved the performance of generative models in the past two years, especially in terms of control accuracy, generation quality, and generation efficiency.…

Strong semantic representations improve the convergence and generation quality of diffusion and flow models. Existing approaches largely rely on external models, which require separate training, operate on misaligned objectives, and exhibit…

We present NEBULA, the first latent 3D generative model for scalable generation of large molecular libraries around a seed compound of interest. Such libraries are crucial for scientific discovery, but it remains challenging to generate…

Generative models of 3D molecular structure play a rapidly growing role in the design and simulation of molecules. Diffusion models currently dominate the space of 3D molecule generation, while autoregressive models have trailed behind. In…

We present SD3.5-Flash, an efficient few-step distillation framework that brings high-quality image generation to accessible consumer devices. Our approach distills computationally prohibitive rectified flow models through a reformulated…