Related papers: On Accelerating Diffusion-based Molecular Conforma…

Various bias-correction methods such as EXTRA, gradient tracking methods, and exact diffusion have been proposed recently to solve distributed {\em deterministic} optimization problems. These methods employ constant step-sizes and converge…

This tutorial provides an in-depth guide on inference-time guidance and alignment methods for optimizing downstream reward functions in diffusion models. While diffusion models are renowned for their generative modeling capabilities,…

Despite their groundbreaking performance for many generative modeling tasks, diffusion models have fallen short on discrete data domains such as natural language. Crucially, standard diffusion models rely on the well-established theory of…

Diffusion models currently achieve state-of-the-art performance for both conditional and unconditional image generation. However, so far, image diffusion models do not support tasks required for 3D understanding, such as view-consistent 3D…

Generating pose-aligned 3D objects is challenging due to the spatial mismatches and transformation ambiguities inherent in decoupled canonical-then-rotate paradigms. To this end, we introduce Pose-Aware Diffusion (PAD), a novel end-to-end…

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…

Molecular dynamics (MD) is a crucial technique for simulating biological systems, enabling the exploration of their dynamic nature and fostering an understanding of their functions and properties. To address exploration inefficiency,…

In this paper, we address the performance degradation of efficient diffusion models by introducing Multi-architecturE Multi-Expert diffusion models (MEME). We identify the need for tailored operations at different time-steps in diffusion…

Diffusion models have gained significant popularity in image generation tasks. However, generating high-quality content remains notably slow because it requires running model inference over many time steps. To accelerate these models, we…

Diffusion-based inpainting is a powerful tool for the reconstruction of images from sparse data. Its quality strongly depends on the choice of known data. Optimising their spatial location -- the inpainting mask -- is challenging. A…

Using kinetic Monte-Carlo simulations of a Solid-on-Solid model we investigate the influence of step edge diffusion (SED) and evaporation on Molecular Beam Epitaxy (MBE). Based on these investigations we propose two strategies to optimize…

This paper introduces a new approach to generating sample paths of unknown Markovian stochastic differential equations (SDEs) using diffusion models, a class of generative AI methods commonly employed in image and video applications. Unlike…

Discrete Element Method (DEM) simulations of granular media are computationally intensive, particularly during initialization phases dominated by large displacements and kinetic energy. This paper presents a novel generative pipeline based…

Prompt learning has demonstrated promising results in fine-tuning pre-trained multimodal models. However, the performance improvement is limited when applied to more complex and fine-grained tasks. The reason is that most existing methods…

Score-based diffusion modeling is a generative machine learning algorithm that can be used to sample from complex distributions. They achieve this by learning a score function, i.e., the gradient of the log-probability density of the data,…

Synthesizing novel 3D models that resemble the input example has long been pursued by graphics artists and machine learning researchers. In this paper, we present Sin3DM, a diffusion model that learns the internal patch distribution from a…

The paradigm shift toward structure-driven molecule generation has been propelled by advances in deep generative models, such as variational auto-encoders and diffusion models. However, these generative models for molecular design remain…

Diffusion-based image generators can now produce high-quality and diverse samples, but their success has yet to fully translate to 3D generation: existing diffusion methods can either generate low-resolution but 3D consistent outputs, or…

Graph generative models have broad applications in biology, chemistry and social science. However, modelling and understanding the generative process of graphs is challenging due to the discrete and high-dimensional nature of graphs, as…

Diffusion Probabilistic Models (DPMs) are a well-established class of diffusion models for unconditional image generation, while SGMSE+ is a well-established conditional diffusion model for speech enhancement. One of the downsides of…