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

Deep Generative Models (DGMs), including Energy-Based Models (EBMs) and Score-based Generative Models (SGMs), have advanced high-fidelity data generation and complex continuous distribution approximation. However, their application in…

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…

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…

In this work we introduce an open-ended question benchmark, ALDbench, to evaluate the performance of large language models (LLMs) in materials synthesis, and in particular in the field of atomic layer deposition, a thin film growth…

Generative model for 2D materials has shown significant promise in accelerating the material discovery process. The stability and performance of these materials are strongly influenced by their underlying symmetry. However, existing…

Current state-of-the-art generative models map noise to data distributions by matching flows or scores. A key limitation of these models is their inability to readily integrate available partial observations and additional priors. In…

Diffusion-based generative models learn to iteratively transfer unstructured noise to a complex target distribution as opposed to Generative Adversarial Networks (GANs) or the decoder of Variational Autoencoders (VAEs) which produce samples…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

Achieving chemical accuracy in quantum simulations is often constrained by the measurement bottleneck: estimating operators requires a large number of shots, which remains costly even on fault-tolerant devices and is further exacerbated on…

Diffusion and flow-based models have become the state of the art for generative AI across a wide range of data modalities, including images, videos, shapes, molecules, music, and more. This tutorial provides a self-contained introduction to…

The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially Diffusion Models (DMs), have demonstrated effectiveness in…

Generative models based on generative adversarial networks (GANs) and variational autoencoders (VAEs) have been widely studied in the fields of image generation, speech generation, and drug discovery, but, only a few studies have focused on…

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic…

We present a generative model that is defined on finite sets of exchangeable, potentially high dimensional, data. As the architecture is an extension of RealNVPs, it inherits all its favorable properties, such as being invertible and…

Semantic communications mark a paradigm shift from bit-accurate transmission toward meaning-centric communication, essential as wireless systems approach theoretical capacity limits. The emergence of generative AI has catalyzed generative…

Elucidating reaction mechanisms hinges on efficiently generating transition states (TSs), products, and complete reaction networks. Recent generative models, such as diffusion models for TS sampling and sequence-based architectures for…

A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one to reproduce the essential characteristics (e.g. chemical…

Sampling configurations at thermodynamic equilibrium is a central challenge in statistical physics. Boltzmann Generators (BGs) tackle it by combining a generative model with a Monte Carlo (MC) correction step to obtain asymptotically…

Diffusion models have achieved remarkable success in image and video generation. However, their inherently multiple step inference process imposes substantial computational overhead, hindering real-world deployment. Accelerating diffusion…

Stochastic-sampling-based Generative Neural Networks, such as Restricted Boltzmann Machines and Generative Adversarial Networks, are now used for applications such as denoising, image occlusion removal, pattern completion, and motion…