Related papers: MDDM: A Molecular Dynamics Diffusion Model to Pred…

Model-free diffusion planners have shown great promise for robot motion planning, but practical robotic systems often require combining them with model-based optimization modules to enforce constraints, such as safety. Naively integrating…

Self-diffusion coefficients, $D^*$, are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean-squared displacements (MSDs) of mobile species. MSDs derived from simulation exhibit statistical…

In medical imaging, the diffusion models have shown great potential for synthetic image generation tasks. However, these approaches often lack the interpretable connections between the generated and real images and can create anatomically…

Denoising diffusion probabilistic models (DDPMs) (Ho et al. 2020) have shown impressive results on image and waveform generation in continuous state spaces. Here, we introduce Discrete Denoising Diffusion Probabilistic Models (D3PMs),…

Molecular dynamics (MD) is a powerful tool for exploring the behavior of atomistic systems, but its reliance on sequential numerical integration limits simulation efficiency. We present a novel neural network architecture, MDtrajNet, and a…

The recently published DeePMD model (https://github.com/deepmodeling/deepmd-kit), based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first principle molecular…

Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules requires accurate out-of-distribution (OOD) predictions,…

Generating photos satisfying multiple constraints find broad utility in the content creation industry. A key hurdle to accomplishing this task is the need for paired data consisting of all modalities (i.e., constraints) and their…

Denoising diffusion probabilistic models (DDPMs) have recently achieved leading performances in many generative tasks. However, the inherited iterative sampling process costs hinder their applications to text-to-speech deployment. Through…

Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…

Weather forecasting remains a crucial yet challenging domain, where recently developed models based on deep learning (DL) have approached the performance of traditional numerical weather prediction (NWP) models. However, these DL models,…

Diffusion models have emerged as a widely utilized and successful methodology in human motion synthesis. Task-oriented diffusion models have significantly advanced action-to-motion, text-to-motion, and audio-to-motion applications. In this…

We propose the first joint audio-video generation framework that brings engaging watching and listening experiences simultaneously, towards high-quality realistic videos. To generate joint audio-video pairs, we propose a novel Multi-Modal…

Smoothed dissipative particle dynamics (SDPD) is a widely used particle-based method for modelling soft matter systems at mesoscopic and macroscopic scales, offering thermodynamic consistency and direct control over the fluid's transport…

Diffusion models, a powerful and universal generative AI technology, have achieved tremendous success in computer vision, audio, reinforcement learning, and computational biology. In these applications, diffusion models provide flexible…

Many real-world decision-making problems face the off-dynamics challenge: the agent learns a policy in a source domain and deploys it in a target domain with different state transitions. The distributionally robust Markov decision process…

Denoising Diffusion Probabilistic Models (DDPM) have recently gained significant attention. DDPMs compose a Markovian process that begins in the data domain and gradually adds noise until reaching pure white noise. DDPMs generate…

Discrete diffusion models (DDMs) are a powerful class of generative models for categorical data, but they typically require many function evaluations for a single sample, making inference expensive. Existing acceleration methods either rely…

Denoising Diffusion Probabilistic Model (DDPM) is able to make flexible conditional image generation from prior noise to real data, by introducing an independent noise-aware classifier to provide conditional gradient guidance at each time…

Denoising diffusion probabilistic models (DDPM) are a class of generative models which have recently been shown to produce excellent samples. We show that with a few simple modifications, DDPMs can also achieve competitive log-likelihoods…