相关论文: AtomBench: A Benchmark for Generative Atomic Struc…

Generative Flow Networks (GFlowNets) have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from rewards treated as unnormalized distributions. Previous works in this framework…

Generative adversarial networks (GANs) are successfully used for image synthesis but are known to face instability during training. In contrast, probabilistic diffusion models (DMs) are stable and generate high-quality images, at the cost…

Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Flow matching is a recently proposed generative modeling framework that has achieved impressive performance on a variety of…

In recent years, progress has been made in generating new crystalline materials using generative machine learning models, though gaps remain in efficiently generating crystals based on target properties. This paper proposes the Con-CDVAE…

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…

This article introduces a new Neural Network stochastic model to generate a 1-dimensional stochastic field with turbulent velocity statistics. Both the model architecture and training procedure ground on the Kolmogorov and Obukhov…

Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design. Inspired by the recent huge success of Stable…

Computational fluid dynamics (CFD) provides high-fidelity simulations of fluid flows but remains computationally expensive for many-query applications. In recent years deep learning (DL) has been used to construct data-driven fluid-dynamic…

We present two novel generative geometric deep learning frameworks, termed Flow Matching PointNet and Diffusion PointNet, for predicting fluid flow variables on irregular geometries by incorporating PointNet into flow matching and diffusion…

Generative models are a class of AI models capable of creating new instances of data by learning and sampling from their statistical distributions. In recent years, these models have gained prominence in machine learning due to the…

Generating diverse, all-atom conformational ensembles of dynamic proteins such as G-protein-coupled receptors (GPCRs) is critical for understanding their function, yet most generative models simplify atomic detail or ignore conformational…

Numerical simulations of turbulent flows present significant challenges in fluid dynamics due to their complexity and high computational cost. High resolution techniques such as Direct Numerical Simulation (DNS) and Large Eddy Simulation…

Test Input Generators (TIGs) are crucial to assess the ability of Deep Learning (DL) image classifiers to provide correct predictions for inputs beyond their training and test sets. Recent advancements in Generative AI (GenAI) models have…

Generative models can be categorized into two types: explicit generative models that define explicit density forms and allow exact likelihood inference, such as score-based diffusion models (SDMs) and normalizing flows; implicit generative…

Generative models have proven effective at modeling 3D shapes and their statistical variations. In this paper we investigate their application to point clouds, a 3D shape representation widely used in computer vision for which, however,…

Generative models have had a profound impact on vision and language, paving the way for a new era of multimodal generative applications. While these successes have inspired researchers to explore using generative models in science and…

Diffusion and flow matching models have significantly advanced media generation, yet their design space is well-explored, somewhat limiting further improvements. Concurrently, autoregressive (AR) models, particularly those generating…

Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer…