相关论文: MDDM: A Molecular Dynamics Diffusion Model to Pred…

We introduce the state-of-the-art deep learning Denoising Diffusion Probabilistic Model (DDPM) as a method to infer the volume or number density of giant molecular clouds (GMCs) from projected mass surface density maps. We adopt…

The introduction of diffusion models in anomaly detection has paved the way for more effective and accurate image reconstruction in pathologies. However, the current limitations in controlling noise granularity hinder diffusion models'…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Conventional molecular dynamics (MD) simulation approaches, such as $\textit{ab initio}$ MD (AIMD) and empirical force field MD (EFFMD), face significant trade-offs between physical accuracy and computational efficiency. This work presents…

A diffusion probabilistic model (DPM), which constructs a forward diffusion process by gradually adding noise to data points and learns the reverse denoising process to generate new samples, has been shown to handle complex data…

Masked diffusion models (MDMs) have achieved notable progress in modeling discrete data, while their potential in molecular generation remains underexplored. In this work, we explore their potential and introduce the surprising result that…

Diffusion Probabilistic Models (DPMs) have emerged as the de facto approach for high-fidelity image synthesis, operating diffusion processes on continuous VAE latent, which significantly differ from the text generation methods employed by…

Diffusion probabilistic models (DPMs) and their extensions have emerged as competitive generative models yet confront challenges of efficient sampling. We propose a new bilateral denoising diffusion model (BDDM) that parameterizes both the…

We present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively long timescales that are inaccessible by ab initio molecular…

Generating human motion guided by conditions such as textual descriptions is challenging due to the need for datasets with pairs of high-quality motion and their corresponding conditions. The difficulty increases when aiming for finer…

The ensemble average of physical properties of molecules is closely related to the distribution of molecular conformations, and sampling such distributions is a fundamental challenge in physics and chemistry. Traditional methods like…

Discrete diffusion models form a powerful class of generative models across diverse domains, including text and graphs. However, existing approaches face fundamental limitations. Masked diffusion models suffer from irreversible errors due…

Vision-based motion capture solutions often struggle with occlusions, which result in the loss of critical joint information and hinder accurate 3D motion reconstruction. Other wearable alternatives also suffer from noisy or unstable data,…

Many scientific and engineering systems exhibit intrinsically multimodal behavior arising from latent regime switching and non-unique physical mechanisms. In such settings, learning the full conditional distribution of admissible outcomes…

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,…

Masked diffusion models (MDMs) generate discrete sequences by iterative denoising under an absorbing masking process. In standard masked diffusion, if a token remains masked after a reverse update, the model discards its clean-state…

Diffusion models (DM) can gradually learn to remove noise, which have been widely used in artificial intelligence generated content (AIGC) in recent years. The property of DM for removing noise leads us to wonder whether DM can be applied…

Diffusion models (DM) can gradually learn to remove noise, which have been widely used in artificial intelligence generated content (AIGC) in recent years. The property of DM for eliminating noise leads us to wonder whether DM can be…

We present a probabilistic model for point cloud generation, which is fundamental for various 3D vision tasks such as shape completion, upsampling, synthesis and data augmentation. Inspired by the diffusion process in non-equilibrium…

Diffusion models have shown promise in forecasting future data from multivariate time series. However, few existing methods account for recurring structures, or patterns, that appear within the data. We present Pattern-Guided Diffusion…