相关论文: Clifford Group Equivariant Diffusion Models for 3D…

The design of target-specific molecules such as small molecules, peptides, and antibodies is vital for biological research and drug discovery. Existing generative methods are restricted to single-domain molecules, failing to address…

Diffusion models have quickly become the go-to paradigm for generative modelling of perceptual signals (such as images and sound) through iterative refinement. Their success hinges on the fact that the underlying physical phenomena are…

Diffusion models offer stable training and state-of-the-art performance for deep generative modeling tasks. Here, we consider their use in the context of multivariate subsurface modeling and probabilistic inversion. We first demonstrate…

In this paper, we propose Complex Diffusion Maps (CDM), a novel diffusion mapping framework that aims to reveal the dominant complex harmonics of high-dimensional data. Inspired by the local Gaussian kernel relevant to the heat equation and…

Quantum computing holds immense potential, yet its practical success depends on multiple factors, including advances in quantum circuit design. In this paper, we introduce a generative approach based on denoising diffusion models (DMs) to…

Diffusion language models, especially masked discrete diffusion models, have achieved great success recently. While there are some theoretical and primary empirical results showing the advantages of latent reasoning with looped transformers…

Generating realistic sparse multi-category 3D voxel structures is difficult due to the cubic memory scaling of voxel structures and moreover the significant class imbalance caused by sparsity. We introduce Scaffold Diffusion, a generative…

Effectively designing molecular geometries is essential to advancing pharmaceutical innovations, a domain, which has experienced great attention through the success of generative models and, in particular, diffusion models. However, current…

We develop a generalized 3D shape generation prior model, tailored for multiple 3D tasks including unconditional shape generation, point cloud completion, and cross-modality shape generation, etc. On one hand, to precisely capture local…

Combining discrete and continuous data is an important capability for generative models. We present Discrete Flow Models (DFMs), a new flow-based model of discrete data that provides the missing link in enabling flow-based generative models…

It is shown that the ${\cal N}=1$ supersymmetric quantum mechanics (SQM) can be extended to a $\mathbb{Z}_2^n$-graded superalgebra. This is done by presenting quantum mechanical models which realize, with the aid of Clifford gamma matrices,…

Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant attention. In recent years, diffusion models have emerged as…

Inspired by recent findings that generative diffusion models learn semantically meaningful representations, we use them to discover the intrinsic hierarchical structure in biomedical 3D images using unsupervised segmentation. We show that…

The power of Clifford or, geometric, algebra lies in its ability to represent geometric operations in a concise and elegant manner. Clifford algebras provide the natural generalizations of complex, dual numbers and quaternions into…

The aim of this paper is to find generating sets of commuting involutions and use them to explicitly construct minimal representations of Clifford algebras $Cl(n)_{p,q}$. By results of [HL] and [LW], we know the dimension of such minimal…

Diffusion models have shown remarkable performance on many generative tasks. Despite recent success, most diffusion models are restricted in that they only allow linear transformation of the data distribution. In contrast, broader family of…

Despite recent advancement in 3D molecule conformation generation driven by diffusion models, its high computational cost in iterative diffusion/denoising process limits its application. In this paper, an equivariant consistency model…

Generative machine learning models have revolutionized material discovery by capturing complex structure-property relationships, yet extending these approaches to the inverse design of three-dimensional metamaterials remains limited by…

Deep generative models learn the data distribution, which is concentrated on a low-dimensional manifold. The geometric analysis of distribution transformation provides a better understanding of data structure and enables a variety of…

Pretraining molecular representation models without labels is fundamental to various applications. Conventional methods mainly process 2D molecular graphs and focus solely on 2D tasks, making their pretrained models incapable of…