Related papers: On Accelerating Diffusion-based Molecular Conforma…

We address the problem of 3D inconsistency of image inpainting based on diffusion models. We propose a generative model using image pairs that belong to the same scene. To achieve the 3D-consistent and semantically coherent inpainting, we…

Optimizing conflicting molecular properties while strictly adhering to complex 3D structural constraints constitutes a challenging Constrained Multi-Objective Optimization Problem (CMOP). Traditional Evolutionary Algorithms (EAs) destroy…

Generative models are used as an alternative data augmentation technique to alleviate the data scarcity problem faced in the medical imaging field. Diffusion models have gathered special attention due to their innovative generation…

We present FrameFlow, a method for fast protein backbone generation using SE(3) flow matching. Specifically, we adapt FrameDiff, a state-of-the-art diffusion model, to the flow-matching generative modeling paradigm. We show how flow…

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…

Methods for jointly generating molecular graphs along with their 3D conformations have gained prominence recently due to their potential impact on structure-based drug design. Current approaches, however, often suffer from very slow…

In this article we study both left-invariant (convection-)diffusions and left-invariant Hamilton-Jacobi equations on the space SE(3)/({0} \times SO(2)) of 3D-positions and orientations naturally embedded in the group SE(3) of 3D-rigid body…

Diffusion Policies are effective at learning closed-loop manipulation policies from human demonstrations but generalize poorly to novel arrangements of objects in 3D space, hurting real-world performance. To address this issue, we propose…

Generative AI presents chemists with novel ideas for drug design and facilitates the exploration of vast chemical spaces. Diffusion models (DMs), an emerging tool, have recently attracted great attention in drug R\&D. This paper…

Learning from a large corpus of data, pre-trained models have achieved impressive progress nowadays. As popular generative pre-training, diffusion models capture both low-level visual knowledge and high-level semantic relations. In this…

Diffusion models have recently emerged as a powerful technique in image generation, especially for image super-resolution tasks. While 2D diffusion models significantly enhance the resolution of individual images, existing diffusion-based…

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…

Diffusion Transformer (DiT)-based video generation models inherently suffer from bottlenecks in long video synthesis and real-time inference, which can be attributed to the use of full spatiotemporal attention. Specifically, this mechanism…

Generative models, such as Variational Auto-Encoder (VAE) and Generative Adversarial Network (GAN), have been successfully applied in sequential recommendation. These methods require sampling from probability distributions and adopt…

Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer generation. However, applying DiTs to molecules introduces…

Diffusion probabilistic models have been shown to generate state-of-the-art results on several competitive image synthesis benchmarks but lack a low-dimensional, interpretable latent space, and are slow at generation. On the other hand,…

While diffusion models have shown great success in image generation, their noise-inverting generative process does not explicitly consider the structure of images, such as their inherent multi-scale nature. Inspired by diffusion models and…

Diffusion-based generative models learn to iteratively transfer unstructured noise to a complex target distribution as opposed to Generative Adversarial Networks (GANs) or the decoder of Variational Autoencoders (VAEs) which produce samples…

Next-generation galaxy surveys promise unprecedented precision in testing gravity at cosmological scales. However, realising this potential requires accurately modelling the non-linear cosmic web. We address this challenge by exploring…

Protein design with desirable properties has been a significant challenge for many decades. Generative artificial intelligence is a promising approach and has achieved great success in various protein generation tasks. Notably, diffusion…