Related papers: Equivariant Neural Diffusion for Molecule Generati…

Can continuous diffusion models bring the same performance breakthrough on natural language they did for image generation? To circumvent the discrete nature of text data, we can simply project tokens in a continuous space of embeddings, as…

Denoising diffusion models have proven to be a flexible and effective paradigm for generative modelling. Their recent extension to infinite dimensional Euclidean spaces has allowed for the modelling of stochastic processes. However, many…

Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does…

We propose SymDiff, a method for constructing equivariant diffusion models using the framework of stochastic symmetrisation. SymDiff resembles a learned data augmentation that is deployed at sampling time, and is lightweight,…

Diffusion models show promise for 3D molecular generation, but face a fundamental trade-off between sampling efficiency and conformational accuracy. While flow-based models are fast, they often produce geometrically inaccurate structures,…

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…

Stable diffusion models have ushered in a new era of advancements in image generation, currently reigning as the state-of-the-art approach, exhibiting unparalleled performance. The process of diffusion, accompanied by denoising through…

Despite remarkable progress in autoregressive language models, alternative generative paradigms beyond left-to-right generation are still being actively explored. Discrete diffusion models, with the capacity for parallel generation, have…

Breakthroughs in high-accuracy protein structure prediction, such as AlphaFold, have established receptor-based molecule design as a critical driver for rapid early-phase drug discovery. However, most approaches still struggle to balance…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

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…

This paper explores leveraging the Clifford algebra's expressive power for $\E(n)$-equivariant diffusion models. We utilize the geometric products between Clifford multivectors and the rich geometric information encoded in Clifford…

Diffusion models have achieved remarkable success, yet their training remains inefficient due to a severe optimization bottleneck, which we term Representation Degradation. As noise levels increase, the outputs of the trained model exhibit…

Denoising diffusion models represent a recent emerging topic in computer vision, demonstrating remarkable results in the area of generative modeling. A diffusion model is a deep generative model that is based on two stages, a forward…

Diffusion generative models transform noise into data by inverting a process that progressively adds noise to data samples. Inspired by concepts from the renormalization group in physics, which analyzes systems across different scales, we…

Classical diffusion models have shown superior generative results. Exploring them in the quantum domain can advance the field of quantum generative learning. This work introduces Quantum Generative Diffusion Model (QGDM) as their simple and…

We present a cascaded diffusion model based on a part-level implicit 3D representation. Our model achieves state-of-the-art generation quality and also enables part-level shape editing and manipulation without any additional training in…

Controllable generation of 3D assets is important for many practical applications like content creation in movies, games and engineering, as well as in AR/VR. Recently, diffusion models have shown remarkable results in generation quality of…

Diffusion models have achieved remarkable success in image and video generation. In this work, we demonstrate that diffusion models can also \textit{generate high-performing neural network parameters}. Our approach is simple, utilizing an…