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

Typical generative diffusion models rely on a Gaussian diffusion process for training the backward transformations, which can then be used to generate samples from Gaussian noise. However, real world data often takes place in discrete-state…

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…

Diffusion models represent a class of generative models that produce data by denoising a sample corrupted by white noise. Despite the success of diffusion models in computer vision, audio synthesis, and point cloud generation, so far they…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

Seismic data often face challenges in their utilization due to noise contamination, incomplete acquisition, and limited low-frequency information, which hinder accurate subsurface imaging and interpretation. Traditional processing methods…

We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by…

Molecular modeling, a central topic in quantum mechanics, aims to accurately calculate the properties and simulate the behaviors of molecular systems. The molecular model is governed by physical laws, which impose geometric constraints such…

Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel…

Strong generative models can accurately learn channel distributions. This could save recurring costs for physical measurements of the channel. Moreover, the resulting differentiable channel model supports training neural encoders by…

Treatment planning, which is a critical component of the radiotherapy workflow, is typically carried out by a medical physicist in a time-consuming trial-and-error manner. Previous studies have proposed knowledge-based or…

Denoising diffusion models (DDMs) have recently attracted increasing attention by showing impressive synthesis quality. DDMs are built on a diffusion process that pushes data to the noise distribution and the models learn to denoise. In…

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…

We propose GRAM-DIFF, a Gram-matrix-guided diffusion framework for semi-blind multiple input multiple output (MIMO) channel estimation. Recent diffusion-based estimators leverage learned generative priors to improve pilot-based channel…

For the past few years, deep generative models have increasingly been used in biological research for a variety of tasks. Recently, they have proven to be valuable for uncovering subtle cell phenotypic differences that are not directly…

Synthesizing high-quality tabular data is an important topic in many data science tasks, ranging from dataset augmentation to privacy protection. However, developing expressive generative models for tabular data is challenging due to its…

Great computational effort is invested in generating equilibrium states for molecular systems using, for example, Markov chain Monte Carlo. We present a probabilistic model that generates statistically independent samples for molecules from…

Masked discrete diffusion models (MDMs) are a promising new approach to generative modelling, offering the ability for parallel token generation and therefore greater efficiency than autoregressive counterparts. However, achieving an…

Generative diffusion models showed high success in many fields with a powerful theoretical background. They convert the data distribution to noise and remove the noise back to obtain a similar distribution. Many existing reviews focused on…

Diffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, these models can generate 3D molecular structures with…

Recently, the advent of generative AI technologies has made transformational impacts on our daily lives, yet its application in scientific applications remains in its early stages. Data scarcity is a major, well-known barrier in data-driven…