相关论文: TD3B: Transition-Directed Discrete Diffusion for A…

Diffusion models have demonstrated empirical successes in various applications and can be adapted to task-specific needs via guidance. This paper studies a form of gradient guidance for adapting a pre-trained diffusion model towards…

Diffusion models have emerged as a powerful class of generative models for molecular design, capable of capturing complex structural distributions and achieving high fidelity in 3D molecule generation. However, their widespread use remains…

Multi-object tracking (MOT) is a fundamental task in computer vision with critical applications in autonomous driving and robotics. Multimodal MOT that integrates visible light and thermal infrared information is particularly essential for…

We introduce SteeringDiffusion, a bottlenecked activation-level control interface for diffusion models that exposes a smooth, monotonic, and runtime-adjustable control surface over the content--style trade-off. Our method keeps the U-Net…

Without knowledge of specific pockets, generating ligands based on the global structure of a protein target plays a crucial role in drug discovery as it helps reduce the search space for potential drug-like candidates in the pipeline.…

Generative models have achieved success in producing semantically plausible 2D images, but it remains challenging in 3D generation due to the absence of spatial geometry constraints. Typically, existing methods utilize geometric features as…

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…

Diffusion-based visuomotor policies effectively capture multimodal action distributions through iterative denoising, but their high inference latency limits real-time robotic control. Recent flow matching and consistency-based methods…

Inverse protein folding, the process of designing sequences that fold into a specific 3D structure, is crucial in bio-engineering and drug discovery. Traditional methods rely on experimentally resolved structures, but these cover only a…

Diffusion models typically generate data through a fixed denoising trajectory that is shared across all samples. However, generation targets can differ in complexity, suggesting that a single pre-defined diffusion process may not be optimal…

Reinforcement learning fine-tuning has proven effective for steering generative diffusion models toward desired properties in image and molecular domains. Graph diffusion models have similarly been applied to combinatorial structure…

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we…

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…

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,…

AI-assisted protein design has emerged as a critical tool for advancing biotechnology, as deep generative models have demonstrated their reliability in this domain. However, most existing models primarily utilize protein sequence or…

We study Diffusion Schr\"odinger Bridge (DSB) models in the context of dynamical astrophysical systems, specifically tackling observational inverse prediction tasks within Giant Molecular Clouds (GMCs) for star formation. We introduce the…

We present Dream-Coder 7B, an open-source discrete diffusion language model for code generation that exhibits emergent any-order generation capabilities. Unlike traditional autoregressive (AR) models that decode strictly left-to-right,…

Understanding how proteins structurally interact is crucial to modern biology, with applications in drug discovery and protein design. Recent machine learning methods have formulated protein-small molecule docking as a generative problem…

The identification of novel drug-target (DT) interactions is a substantial part of the drug discovery process. Most of the computational methods that have been proposed to predict DT interactions have focused on binary classification, where…

Diffusion models excel at generation, but their latent spaces are high dimensional and not explicitly organized for interpretation or control. We introduce ConDA (Contrastive Diffusion Alignment), a plug-and-play geometry layer that applies…