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

Generative Flow Networks (GFlowNets), a class of generative models have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from unnormalized reward distributions. Previous works…

Generative diffusion models are extensively used in unsupervised and self-supervised machine learning with the aim to generate new samples from a probability distribution estimated with a set of known samples. They have demonstrated…

The advent of Unified Multimodal Models (UMMs) signals a paradigm shift in artificial intelligence, moving from passive perception to active, cross-modal generation. Despite their unprecedented ability to synthesize information, a critical…

The performance of flow matching and diffusion models can be greatly improved at inference time using reward alignment algorithms, yet efficiency remains a major limitation. While several algorithms were proposed, we demonstrate that a…

As in many other fields, the rapid rise of generative artificial intelligence is reshaping materials discovery by offering new ways to propose crystal structures and, in some cases, even predict desired properties. This review provides a…

We present a generative AI algorithm for addressing the pressing task of fast, accurate, and robust statistical computation of three-dimensional turbulent fluid flows. Our algorithm, termed as GenCFD, is based on an end-to-end conditional…

Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

The discovery of new functional and stable materials is a big challenge due to its complexity. This work aims at the generation of new crystal structures with desired properties, such as chemical stability and specified chemical…

Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. In this work,…

Generative machine learning models have shown notable success in identifying architectures for metamaterials - materials whose behavior is determined primarily by their internal organization - that match specific target properties. By…

Generative AI is a fast-growing area of research offering various avenues for exploration in high-energy nuclear physics. In this work, we explore the use of generative models for simulating electron-proton collisions relevant to…

Simulating turbulent flows is crucial for a wide range of applications, and machine learning-based solvers are gaining increasing relevance. However, achieving temporal stability when generalizing to longer rollout horizons remains a…

The de novo generation of molecules with desirable properties is a critical challenge, where diffusion models are computationally intensive and autoregressive models struggle with error propagation. In this work, we introduce the Graph…

Generative models have demonstrated remarkable success in domains such as text, image, and video synthesis. In this work, we explore the application of generative models to fluid dynamics, specifically for turbulence simulation, where…

As point cloud provides a natural and flexible representation usable in myriad applications (e.g., robotics and self-driving cars), the ability to synthesize point clouds for analysis becomes crucial. Recently, Xie et al. propose a…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materials science. We introduce CrystalGRW, a diffusion-based…

High-throughput screening has become one of the major strategies for the discovery of novel functional materials. However, its effectiveness is severely limited by the lack of quantity and diversity of known materials deposited in the…

Diffusion models promise to accelerate material design by directly generating novel structures with desired properties, but existing approaches typically require expensive and substantial labeled data ($>$10,000) and lack adaptability. Here…

Diffusion models are at the vanguard of generative AI research with renowned solutions such as ImageGen by Google Brain and DALL.E 3 by OpenAI. Nevertheless, the potential merits of diffusion models for communication engineering…