相关论文: GeoDiff: a Geometric Diffusion Model for Molecular…

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…

The conformational landscape of proteins is crucial to understanding their functionality in complex biological processes. Traditional physics-based computational methods, such as molecular dynamics (MD) simulations, suffer from rare event…

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-based Deep Generative Models (DDGMs) offer state-of-the-art performance in generative modeling. Their main strength comes from their unique setup in which a model (the backward diffusion process) is trained to reverse the forward…

Diffusion models have made significant advancements in recent years. However, their performance often deteriorates when trained or fine-tuned on imbalanced datasets. This degradation is largely due to the disproportionate representation of…

Generative graph models struggle to scale due to the need to predict the existence or type of edges between all node pairs. To address the resulting quadratic complexity, existing scalable models often impose restrictive assumptions such as…

A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…

Diffusion models have made significant contributions to computer vision, sparking a growing interest in the community recently regarding the application of them to graph generation. Existing discrete graph diffusion models exhibit…

Many generative tasks in chemistry and science involve distributions invariant to group symmetries (e.g., permutation and rotation). A common strategy enforces invariance and equivariance through architectural constraints such as…

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 models have emerged as powerful generative models, but their high computation cost in iterative sampling remains a significant bottleneck. In this work, we present an in-depth and insightful study of state-of-the-art acceleration…

In this work, we investigate a novel training procedure to learn a generative model as the transition operator of a Markov chain, such that, when applied repeatedly on an unstructured random noise sample, it will denoise it into a sample…

Generative models, particularly diffusion models, have made significant success in data synthesis across various modalities, including images, videos, and 3D assets. However, current diffusion models are computationally intensive, often…

The state of the art for physical hazard prediction from weather and climate requires expensive km-scale numerical simulations driven by coarser resolution global inputs. Here, a generative diffusion architecture is explored for downscaling…

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…

Denoising diffusion models are a powerful type of generative models used to capture complex distributions of real-world signals. However, their applicability is limited to scenarios where training samples are readily available, which is not…

The accurate prediction of geometric state evolution in complex systems is critical for advancing scientific domains such as quantum chemistry and material modeling. Traditional experimental and computational methods face challenges in…

Diffusion models have emerged as powerful generative models for graph generation, yet their use for conditional graph generation remains a fundamental challenge. In particular, guiding diffusion models on graphs under arbitrary reward…

Generative models for quantum data pose significant challenges but hold immense potential in fields such as chemoinformatics and quantum physics. Quantum denoising diffusion probabilistic models (QuDDPMs) enable efficient learning of…

Conventional meta-atom designs rely heavily on researchers' prior knowledge and trial-and-error searches using full-wave simulations, resulting in time-consuming and inefficient processes. Inverse design methods based on optimization…